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 1cs1_1_D DATA FIRST_RESID 3 DATA SEQUENCE RKQATIAVRS GLNDDEQYGC VVPPIHLSST YNFTGFNEPR AHDYSRRGNP DATA SEQUENCE TRDVVQRALA ELEGGAGAVL TNTGMSAIHL VTTVFLKPGD LLVAPHDCYG DATA SEQUENCE GSYRLFDSLA KRGCYRVLFV DQGDEQALRA ALAEKPKLVL VESPSNPLLR DATA SEQUENCE VVDIAKICHL AREVGAVSVV DNTFLSPALQ NPLALGADLV LHSCTXYLNG DATA SEQUENCE HSDVVAGVVI AKDPDVVTEL AWWANNIGVT GGAFDSYLLL RGLRTLVPRM DATA SEQUENCE ELAQRNAQAI VKYLQTQPLV KKLYHPSLPE NQGHEIAARQ QKGFGAMLSF DATA SEQUENCE ELDGDEQTLR RFLGGLSLFT LAESLGGVES LISHAATMTH AGMAPEARAA DATA SEQUENCE AGISETLLRI STGIEDGEDL IADLENGFRA ANKG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.299 176.300 -0.002 0.000 0.893 3 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 3 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 4 K N 2.432 122.830 120.400 -0.003 0.000 2.120 4 K HA 0.022 4.342 4.320 0.001 0.000 0.245 4 K C 1.020 177.617 176.600 -0.006 0.000 1.024 4 K CA -0.340 55.944 56.287 -0.005 0.000 0.906 4 K CB 0.860 33.357 32.500 -0.006 0.000 1.051 4 K HN 0.650 nan 8.250 nan 0.000 0.491 5 Q N 0.199 119.994 119.800 -0.008 0.000 2.181 5 Q HA -0.179 4.161 4.340 0.001 0.000 0.205 5 Q C 1.705 177.699 176.000 -0.010 0.000 0.980 5 Q CA 1.736 57.533 55.803 -0.009 0.000 0.862 5 Q CB -0.302 28.429 28.738 -0.012 0.000 0.905 5 Q HN 0.645 nan 8.270 nan 0.000 0.429 6 A N 1.209 124.024 122.820 -0.009 0.000 1.930 6 A HA -0.133 4.188 4.320 0.001 0.000 0.217 6 A C 2.243 179.823 177.584 -0.007 0.000 1.175 6 A CA 1.774 53.806 52.037 -0.008 0.000 0.627 6 A CB -0.906 18.090 19.000 -0.006 0.000 0.815 6 A HN 0.482 nan 8.150 nan 0.000 0.443 7 T N 0.188 114.739 114.554 -0.006 0.000 2.777 7 T HA -0.034 4.317 4.350 0.001 0.000 0.266 7 T C 1.792 176.489 174.700 -0.005 0.000 1.040 7 T CA 1.386 63.484 62.100 -0.004 0.000 1.141 7 T CB -0.350 68.516 68.868 -0.003 0.000 0.868 7 T HN 0.417 nan 8.240 nan 0.000 0.444 8 I N 1.457 122.024 120.570 -0.006 0.000 2.142 8 I HA -0.170 4.000 4.170 0.001 0.000 0.240 8 I C 2.957 179.067 176.117 -0.011 0.000 1.078 8 I CA 1.166 62.462 61.300 -0.007 0.000 1.343 8 I CB -0.516 37.480 38.000 -0.006 0.000 1.046 8 I HN 0.176 nan 8.210 nan 0.000 0.405 9 A N 0.284 123.095 122.820 -0.014 0.000 1.948 9 A HA -0.177 4.143 4.320 0.001 0.000 0.220 9 A C 2.381 179.951 177.584 -0.022 0.000 1.177 9 A CA 2.113 54.138 52.037 -0.020 0.000 0.636 9 A CB -0.948 18.041 19.000 -0.018 0.000 0.815 9 A HN 0.291 nan 8.150 nan 0.000 0.449 10 V N -0.873 119.031 119.914 -0.016 0.000 2.535 10 V HA -0.105 4.016 4.120 0.001 0.000 0.246 10 V C 2.403 178.488 176.094 -0.015 0.000 1.045 10 V CA 1.933 64.223 62.300 -0.017 0.000 1.058 10 V CB -0.625 31.192 31.823 -0.010 0.000 0.689 10 V HN 0.532 nan 8.190 nan 0.000 0.461 11 R N -0.553 119.941 120.500 -0.010 0.000 2.307 11 R HA 0.220 4.561 4.340 0.001 0.000 0.200 11 R C 1.168 177.467 176.300 -0.002 0.000 0.893 11 R CA 0.084 56.181 56.100 -0.005 0.000 1.042 11 R CB 0.308 30.608 30.300 -0.001 0.000 1.059 11 R HN 0.328 nan 8.270 nan 0.000 0.530 12 S N 0.291 115.987 115.700 -0.006 0.000 2.575 12 S HA 0.159 4.629 4.470 0.001 0.000 0.295 12 S C 1.263 175.863 174.600 0.001 0.000 1.267 12 S CA 1.126 59.325 58.200 -0.002 0.000 1.074 12 S CB 0.390 63.587 63.200 -0.005 0.000 0.829 12 S HN 0.637 nan 8.310 nan 0.000 0.497 13 G N 3.729 112.536 108.800 0.012 0.000 2.225 13 G HA2 -0.214 3.746 3.960 0.001 0.000 0.254 13 G HA3 -0.214 3.746 3.960 0.001 0.000 0.254 13 G C 0.209 175.127 174.900 0.030 0.000 0.988 13 G CA 0.167 45.280 45.100 0.023 0.000 0.625 13 G HN 0.713 nan 8.290 nan 0.000 0.527 14 L N 0.781 122.016 121.223 0.021 0.000 2.485 14 L HA 0.150 4.490 4.340 0.001 0.000 0.275 14 L C 1.109 177.999 176.870 0.033 0.000 1.207 14 L CA 0.766 55.622 54.840 0.025 0.000 0.855 14 L CB 0.162 42.231 42.059 0.016 0.000 1.114 14 L HN 0.431 nan 8.230 nan 0.000 0.485 15 N N 1.676 120.401 118.700 0.042 0.000 2.741 15 N HA -0.248 4.492 4.740 0.001 0.000 0.251 15 N C 0.734 176.274 175.510 0.049 0.000 1.112 15 N CA 1.239 54.315 53.050 0.044 0.000 0.750 15 N CB -1.008 37.499 38.487 0.033 0.000 1.119 15 N HN 0.778 nan 8.380 nan 0.000 0.561 16 D N 1.177 121.613 120.400 0.060 0.000 2.178 16 D HA -0.131 4.509 4.640 0.001 0.000 0.201 16 D C 0.318 176.663 176.300 0.076 0.000 0.980 16 D CA 0.967 55.006 54.000 0.066 0.000 0.842 16 D CB 0.000 40.849 40.800 0.081 0.000 0.948 16 D HN 0.395 nan 8.370 nan 0.000 0.472 17 D N 0.006 120.462 120.400 0.094 0.000 2.342 17 D HA -0.001 4.639 4.640 0.001 0.000 0.260 17 D C 0.325 176.663 176.300 0.062 0.000 1.278 17 D CA 0.260 54.322 54.000 0.103 0.000 0.910 17 D CB 0.699 41.581 40.800 0.135 0.000 1.079 17 D HN 0.209 nan 8.370 nan 0.000 0.496 18 E N 2.185 122.405 120.200 0.034 0.000 2.442 18 E HA -0.072 4.278 4.350 0.001 0.000 0.195 18 E C 1.360 177.930 176.600 -0.051 0.000 1.030 18 E CA 0.135 56.535 56.400 0.001 0.000 0.869 18 E CB 0.303 30.002 29.700 -0.002 0.000 0.857 18 E HN 0.604 nan 8.360 nan 0.000 0.505 19 Q N -0.506 119.234 119.800 -0.100 0.000 2.089 19 Q HA -0.072 4.268 4.340 0.001 0.000 0.195 19 Q C 0.801 176.527 176.000 -0.456 0.000 0.963 19 Q CA 1.152 56.764 55.803 -0.318 0.000 0.834 19 Q CB 0.274 28.741 28.738 -0.452 0.000 0.906 19 Q HN 0.396 nan 8.270 nan 0.000 0.452 20 Y N -1.969 118.347 120.300 0.027 0.000 2.445 20 Y HA 0.313 4.863 4.550 0.000 0.000 0.247 20 Y C 1.165 177.076 175.900 0.017 0.000 1.129 20 Y CA 0.093 58.203 58.100 0.018 0.000 1.251 20 Y CB 1.541 40.007 38.460 0.011 0.000 1.176 20 Y HN 0.299 nan 8.280 nan 0.000 0.522 21 G N 0.263 109.139 108.800 0.126 0.000 2.148 21 G HA2 -0.322 3.638 3.960 0.001 0.000 0.254 21 G HA3 -0.322 3.638 3.960 0.001 0.000 0.254 21 G C 0.157 175.110 174.900 0.089 0.000 0.981 21 G CA -0.039 45.113 45.100 0.087 0.000 0.670 21 G HN 0.300 nan 8.290 nan 0.000 0.528 22 C N -0.124 119.245 119.300 0.115 0.000 2.502 22 C HA 0.238 4.698 4.460 0.001 0.000 0.404 22 C C 2.373 177.403 174.990 0.067 0.000 1.409 22 C CA 0.232 59.300 59.018 0.083 0.000 1.648 22 C CB 0.486 28.277 27.740 0.084 0.000 2.571 22 C HN 0.401 nan 8.230 nan 0.000 0.601 23 V N 4.179 124.124 119.914 0.052 0.000 2.255 23 V HA -0.081 4.040 4.120 0.001 0.000 0.243 23 V C 1.001 177.126 176.094 0.051 0.000 1.038 23 V CA 1.438 63.764 62.300 0.044 0.000 1.008 23 V CB -0.306 31.536 31.823 0.032 0.000 0.645 23 V HN 0.752 nan 8.190 nan 0.000 0.449 24 V N 3.330 123.279 119.914 0.058 0.000 2.488 24 V HA 0.214 4.335 4.120 0.001 0.000 0.277 24 V C -1.982 174.178 176.094 0.109 0.000 1.046 24 V CA -1.528 60.821 62.300 0.081 0.000 0.986 24 V CB 0.872 32.755 31.823 0.101 0.000 0.989 24 V HN 0.391 nan 8.190 nan 0.000 0.475 25 P HA 0.191 nan 4.420 nan 0.000 0.268 25 P C -2.508 174.878 177.300 0.143 0.000 1.204 25 P CA -1.039 62.149 63.100 0.146 0.000 0.768 25 P CB 0.040 31.835 31.700 0.159 0.000 0.842 26 P HA 0.229 nan 4.420 nan 0.000 0.274 26 P C -0.061 177.110 177.300 -0.215 0.000 1.246 26 P CA -0.196 62.820 63.100 -0.141 0.000 0.795 26 P CB 0.822 32.398 31.700 -0.208 0.000 1.006 27 I N 2.010 122.389 120.570 -0.318 0.000 2.322 27 I HA 0.109 4.280 4.170 0.001 0.000 0.292 27 I C 0.432 176.421 176.117 -0.213 0.000 1.060 27 I CA -0.384 60.783 61.300 -0.221 0.000 1.309 27 I CB -0.449 37.385 38.000 -0.276 0.000 1.415 27 I HN 0.305 nan 8.210 nan 0.000 0.492 28 H N 6.727 125.799 119.070 0.003 0.000 2.914 28 H HA 0.240 4.796 4.556 0.001 0.000 0.264 28 H C 0.841 176.161 175.328 -0.013 0.000 1.433 28 H CA -0.221 55.823 56.048 -0.007 0.000 1.342 28 H CB 0.577 30.343 29.762 0.006 0.000 1.582 28 H HN 0.585 nan 8.280 nan 0.000 0.525 29 L N 0.670 121.912 121.223 0.032 0.000 2.341 29 L HA -0.014 4.326 4.340 0.001 0.000 0.214 29 L C 1.170 178.010 176.870 -0.050 0.000 1.115 29 L CA 0.164 55.008 54.840 0.008 0.000 0.820 29 L CB 0.016 42.066 42.059 -0.015 0.000 0.944 29 L HN 0.396 nan 8.230 nan 0.000 0.452 30 S N 0.314 115.961 115.700 -0.088 0.000 2.673 30 S HA -0.071 4.399 4.470 0.001 0.000 0.308 30 S C 1.455 175.863 174.600 -0.321 0.000 1.246 30 S CA 0.255 58.327 58.200 -0.213 0.000 1.077 30 S CB 0.551 63.579 63.200 -0.287 0.000 0.814 30 S HN 0.439 nan 8.310 nan 0.000 0.503 31 S N 3.333 118.860 115.700 -0.289 0.000 2.496 31 S HA 0.110 4.580 4.470 0.001 0.000 0.224 31 S C 0.829 175.152 174.600 -0.462 0.000 0.996 31 S CA 0.402 58.397 58.200 -0.342 0.000 0.927 31 S CB -0.006 63.041 63.200 -0.256 0.000 0.774 31 S HN 0.689 nan 8.310 nan 0.000 0.524 32 T N 0.349 114.633 114.554 -0.449 0.000 2.906 32 T HA 0.666 5.017 4.350 0.001 0.000 0.295 32 T C -2.142 172.239 174.700 -0.531 0.000 1.075 32 T CA -0.716 61.213 62.100 -0.286 0.000 1.005 32 T CB 1.119 69.980 68.868 -0.012 0.000 1.136 32 T HN 0.219 nan 8.240 nan 0.000 0.498 33 Y N 1.865 122.235 120.300 0.117 0.000 2.499 33 Y HA 0.477 5.027 4.550 0.000 0.000 0.347 33 Y C 0.474 176.501 175.900 0.210 0.000 0.987 33 Y CA -1.427 56.754 58.100 0.135 0.000 1.044 33 Y CB 1.269 39.807 38.460 0.131 0.000 1.245 33 Y HN 0.782 nan 8.280 nan 0.000 0.461 34 N N 0.153 119.040 118.700 0.312 0.000 2.463 34 N HA 0.416 5.156 4.740 0.001 0.000 0.270 34 N C -1.409 174.378 175.510 0.461 0.000 1.205 34 N CA -0.455 52.786 53.050 0.318 0.000 0.974 34 N CB 0.687 39.286 38.487 0.188 0.000 1.197 34 N HN 0.226 nan 8.380 nan 0.000 0.504 35 F N -0.701 119.301 119.950 0.086 0.000 2.379 35 F HA 0.272 4.799 4.527 0.001 0.000 0.332 35 F C 1.587 177.420 175.800 0.056 0.000 1.096 35 F CA -1.442 56.594 58.000 0.060 0.000 1.105 35 F CB 1.142 40.165 39.000 0.039 0.000 1.189 35 F HN 0.680 nan 8.300 nan 0.000 0.515 36 T N -0.763 113.891 114.554 0.167 0.000 3.227 36 T HA 0.458 4.808 4.350 0.001 0.000 0.257 36 T C 0.643 175.423 174.700 0.134 0.000 1.162 36 T CA 0.465 62.634 62.100 0.115 0.000 1.051 36 T CB -0.857 68.041 68.868 0.050 0.000 0.953 36 T HN 0.923 nan 8.240 nan 0.000 0.535 37 G N 0.714 109.637 108.800 0.206 0.000 2.337 37 G HA2 0.328 4.288 3.960 0.001 0.000 0.298 37 G HA3 0.328 4.288 3.960 0.001 0.000 0.298 37 G C -1.556 173.519 174.900 0.291 0.000 1.335 37 G CA -1.188 44.037 45.100 0.208 0.000 0.875 37 G HN 0.187 nan 8.290 nan 0.000 0.579 38 F N 1.859 121.889 119.950 0.133 0.000 2.557 38 F HA 0.419 4.946 4.527 0.001 0.000 0.384 38 F C 1.247 177.155 175.800 0.180 0.000 1.057 38 F CA 0.745 58.826 58.000 0.136 0.000 1.169 38 F CB 0.317 39.358 39.000 0.067 0.000 1.070 38 F HN 0.735 nan 8.300 nan 0.000 0.554 39 N N 3.309 121.792 118.700 -0.363 0.000 2.782 39 N HA -0.256 4.484 4.740 0.001 0.000 0.251 39 N C -0.439 175.008 175.510 -0.106 0.000 1.101 39 N CA 1.307 54.175 53.050 -0.305 0.000 0.764 39 N CB -1.519 36.606 38.487 -0.603 0.000 1.122 39 N HN 0.859 nan 8.380 nan 0.000 0.561 40 E N -0.450 119.755 120.200 0.010 0.000 3.312 40 E HA 0.357 4.708 4.350 0.001 0.000 0.215 40 E C -2.561 173.875 176.600 -0.273 0.000 1.160 40 E CA -1.183 55.168 56.400 -0.082 0.000 1.267 40 E CB 0.399 30.111 29.700 0.020 0.000 1.361 40 E HN 0.389 nan 8.360 nan 0.000 0.433 41 P HA 0.302 nan 4.420 nan 0.000 0.273 41 P C -0.139 176.878 177.300 -0.472 0.000 1.250 41 P CA -0.269 62.148 63.100 -1.137 0.000 0.793 41 P CB 1.020 31.868 31.700 -1.420 0.000 1.011 42 R N -0.375 119.920 120.500 -0.343 0.000 2.719 42 R HA 0.574 4.914 4.340 0.001 0.000 0.233 42 R C 1.768 177.923 176.300 -0.242 0.000 1.257 42 R CA -0.603 55.382 56.100 -0.192 0.000 1.109 42 R CB -0.240 30.020 30.300 -0.065 0.000 1.447 42 R HN 0.361 nan 8.270 nan 0.000 0.537 43 A N 0.337 123.011 122.820 -0.243 0.000 1.986 43 A HA -0.149 4.172 4.320 0.001 0.000 0.220 43 A C 0.093 177.316 177.584 -0.601 0.000 1.171 43 A CA 1.517 53.312 52.037 -0.403 0.000 0.640 43 A CB -0.752 17.979 19.000 -0.448 0.000 0.811 43 A HN 0.613 nan 8.150 nan 0.000 0.451 44 H N -1.891 116.955 119.070 -0.373 0.000 2.524 44 H HA 0.497 5.054 4.556 0.001 0.000 0.353 44 H C -0.278 174.725 175.328 -0.542 0.000 1.136 44 H CA -0.172 55.492 56.048 -0.641 0.000 1.193 44 H CB 1.592 30.586 29.762 -1.280 0.000 1.558 44 H HN 0.419 nan 8.280 nan 0.000 0.515 45 D N -0.029 120.273 120.400 -0.164 0.000 2.348 45 D HA 0.053 4.693 4.640 0.001 0.000 0.283 45 D C -0.680 175.937 176.300 0.527 0.000 1.096 45 D CA -0.141 53.985 54.000 0.210 0.000 0.863 45 D CB 0.965 41.849 40.800 0.139 0.000 1.465 45 D HN 0.410 nan 8.370 nan 0.000 0.515 46 Y N 0.379 120.826 120.300 0.245 0.000 2.330 46 Y HA 0.334 4.884 4.550 0.001 0.000 0.324 46 Y C 0.933 177.022 175.900 0.315 0.000 1.093 46 Y CA -0.726 57.560 58.100 0.310 0.000 1.103 46 Y CB 2.254 40.806 38.460 0.155 0.000 1.183 46 Y HN -0.142 nan 8.280 nan 0.000 0.433 47 S N 3.646 119.394 115.700 0.079 0.000 2.402 47 S HA -0.192 4.278 4.470 0.001 0.000 0.233 47 S C 2.156 176.760 174.600 0.008 0.000 1.030 47 S CA 1.914 60.167 58.200 0.088 0.000 1.003 47 S CB -0.125 63.044 63.200 -0.051 0.000 0.813 47 S HN 0.801 nan 8.310 nan 0.000 0.477 48 R N 0.573 121.041 120.500 -0.053 0.000 2.193 48 R HA -0.001 4.340 4.340 0.001 0.000 0.229 48 R C 2.457 178.849 176.300 0.154 0.000 1.110 48 R CA 0.929 57.106 56.100 0.129 0.000 0.988 48 R CB -0.215 30.279 30.300 0.323 0.000 0.871 48 R HN 0.446 nan 8.270 nan 0.000 0.458 49 R N -0.785 119.832 120.500 0.194 0.000 2.039 49 R HA 0.060 4.401 4.340 0.001 0.000 0.218 49 R C 0.204 176.555 176.300 0.084 0.000 1.220 49 R CA 1.113 57.282 56.100 0.114 0.000 0.993 49 R CB 0.097 30.472 30.300 0.125 0.000 0.881 49 R HN 0.162 nan 8.270 nan 0.000 0.450 50 G N 0.613 109.473 108.800 0.101 0.000 2.617 50 G HA2 0.285 4.246 3.960 0.001 0.000 0.306 50 G HA3 0.285 4.246 3.960 0.001 0.000 0.306 50 G C -1.833 173.167 174.900 0.166 0.000 1.360 50 G CA -0.539 44.651 45.100 0.150 0.000 0.983 50 G HN 0.278 nan 8.290 nan 0.000 0.496 51 N N 2.492 121.245 118.700 0.088 0.000 2.295 51 N HA 0.379 5.119 4.740 0.001 0.000 0.293 51 N C -2.174 173.196 175.510 -0.234 0.000 1.040 51 N CA -1.826 51.168 53.050 -0.093 0.000 0.840 51 N CB 3.548 42.060 38.487 0.042 0.000 1.468 51 N HN 0.009 nan 8.380 nan 0.000 0.478 52 P HA -0.056 nan 4.420 nan 0.000 0.215 52 P C 0.992 178.237 177.300 -0.092 0.000 1.153 52 P CA 1.625 64.476 63.100 -0.415 0.000 0.853 52 P CB 0.290 31.491 31.700 -0.832 0.000 0.788 53 T N -0.980 113.593 114.554 0.032 0.000 2.857 53 T HA -0.089 4.262 4.350 0.001 0.000 0.266 53 T C 1.906 176.660 174.700 0.090 0.000 1.048 53 T CA 0.942 63.131 62.100 0.147 0.000 1.139 53 T CB -0.423 68.581 68.868 0.226 0.000 0.874 53 T HN 0.098 nan 8.240 nan 0.000 0.455 54 R N 0.988 121.530 120.500 0.070 0.000 2.096 54 R HA -0.118 4.222 4.340 0.001 0.000 0.235 54 R C 1.810 178.146 176.300 0.060 0.000 1.127 54 R CA 1.512 57.651 56.100 0.065 0.000 0.968 54 R CB -0.190 30.151 30.300 0.068 0.000 0.861 54 R HN 0.223 nan 8.270 nan 0.000 0.440 55 D N -0.192 120.247 120.400 0.064 0.000 2.104 55 D HA -0.155 4.485 4.640 0.001 0.000 0.194 55 D C 1.900 178.231 176.300 0.051 0.000 0.994 55 D CA 1.411 55.452 54.000 0.069 0.000 0.830 55 D CB -0.246 40.614 40.800 0.100 0.000 0.959 55 D HN 0.069 nan 8.370 nan 0.000 0.452 56 V N 0.527 120.472 119.914 0.051 0.000 2.255 56 V HA -0.195 3.925 4.120 0.001 0.000 0.247 56 V C 2.534 178.644 176.094 0.026 0.000 1.051 56 V CA 1.364 63.689 62.300 0.042 0.000 1.018 56 V CB -0.579 31.277 31.823 0.055 0.000 0.641 56 V HN 0.092 nan 8.190 nan 0.000 0.445 57 V N -0.759 119.169 119.914 0.023 0.000 2.515 57 V HA -0.281 3.839 4.120 0.001 0.000 0.250 57 V C 2.446 178.548 176.094 0.013 0.000 1.058 57 V CA 2.105 64.407 62.300 0.004 0.000 1.064 57 V CB -0.229 31.590 31.823 -0.006 0.000 0.675 57 V HN 0.633 nan 8.190 nan 0.000 0.461 58 Q N -0.613 119.205 119.800 0.029 0.000 2.084 58 Q HA -0.215 4.125 4.340 0.001 0.000 0.202 58 Q C 2.446 178.463 176.000 0.029 0.000 0.978 58 Q CA 1.927 57.751 55.803 0.035 0.000 0.844 58 Q CB -0.201 28.565 28.738 0.047 0.000 0.898 58 Q HN 0.582 nan 8.270 nan 0.000 0.426 59 R N -0.013 120.503 120.500 0.026 0.000 2.096 59 R HA -0.112 4.228 4.340 0.001 0.000 0.235 59 R C 2.255 178.562 176.300 0.013 0.000 1.127 59 R CA 1.112 57.224 56.100 0.021 0.000 0.968 59 R CB -0.326 29.987 30.300 0.021 0.000 0.861 59 R HN 0.205 nan 8.270 nan 0.000 0.440 60 A N 1.234 124.058 122.820 0.006 0.000 1.873 60 A HA -0.114 4.206 4.320 0.001 0.000 0.215 60 A C 2.181 179.760 177.584 -0.008 0.000 1.186 60 A CA 1.080 53.114 52.037 -0.005 0.000 0.616 60 A CB -0.494 18.497 19.000 -0.016 0.000 0.823 60 A HN 0.161 nan 8.150 nan 0.000 0.442 61 L N -0.752 120.467 121.223 -0.008 0.000 2.046 61 L HA -0.185 4.155 4.340 0.001 0.000 0.208 61 L C 3.103 179.978 176.870 0.009 0.000 1.077 61 L CA 1.029 55.860 54.840 -0.015 0.000 0.747 61 L CB -0.563 41.489 42.059 -0.012 0.000 0.896 61 L HN 0.438 nan 8.230 nan 0.000 0.432 62 A N -0.472 122.362 122.820 0.023 0.000 1.902 62 A HA -0.246 4.074 4.320 0.001 0.000 0.217 62 A C 2.273 179.872 177.584 0.024 0.000 1.181 62 A CA 1.739 53.795 52.037 0.032 0.000 0.623 62 A CB -0.480 18.540 19.000 0.033 0.000 0.818 62 A HN 0.418 nan 8.150 nan 0.000 0.443 63 E N -0.420 119.789 120.200 0.015 0.000 2.106 63 E HA -0.120 4.230 4.350 0.001 0.000 0.192 63 E C 1.888 178.493 176.600 0.008 0.000 0.984 63 E CA 0.866 57.273 56.400 0.011 0.000 0.806 63 E CB -0.169 29.535 29.700 0.006 0.000 0.750 63 E HN 0.650 nan 8.360 nan 0.000 0.458 64 L N 0.690 121.915 121.223 0.003 0.000 2.275 64 L HA -0.125 4.215 4.340 0.001 0.000 0.215 64 L C 1.929 178.808 176.870 0.015 0.000 1.119 64 L CA 0.786 55.626 54.840 -0.000 0.000 0.790 64 L CB 0.015 42.063 42.059 -0.018 0.000 0.919 64 L HN 0.006 nan 8.230 nan 0.000 0.443 65 E N -0.426 119.792 120.200 0.031 0.000 2.498 65 E HA 0.116 4.466 4.350 0.001 0.000 0.203 65 E C 1.257 177.879 176.600 0.037 0.000 1.013 65 E CA 0.655 57.086 56.400 0.052 0.000 0.927 65 E CB 0.802 30.557 29.700 0.092 0.000 1.012 65 E HN 0.375 nan 8.360 nan 0.000 0.482 66 G N 1.550 110.365 108.800 0.026 0.000 2.176 66 G HA2 -0.247 3.713 3.960 0.001 0.000 0.252 66 G HA3 -0.247 3.713 3.960 0.001 0.000 0.252 66 G C 0.563 175.477 174.900 0.023 0.000 1.024 66 G CA 0.244 45.356 45.100 0.020 0.000 0.755 66 G HN 0.437 nan 8.290 nan 0.000 0.507 67 G N -1.847 106.971 108.800 0.030 0.000 2.522 67 G HA2 0.748 4.709 3.960 0.001 0.000 0.304 67 G HA3 0.748 4.709 3.960 0.001 0.000 0.304 67 G C 1.116 176.034 174.900 0.030 0.000 1.210 67 G CA 0.442 45.562 45.100 0.033 0.000 0.960 67 G HN 1.189 nan 8.290 nan 0.000 0.497 68 A N -0.668 122.171 122.820 0.031 0.000 1.930 68 A HA 0.535 4.855 4.320 0.001 0.000 0.215 68 A C 1.325 178.929 177.584 0.032 0.000 1.176 68 A CA 1.732 53.786 52.037 0.028 0.000 0.632 68 A CB -0.433 18.585 19.000 0.029 0.000 0.819 68 A HN 1.703 nan 8.150 nan 0.000 0.445 69 G N -3.245 105.580 108.800 0.042 0.000 2.600 69 G HA2 0.657 4.618 3.960 0.001 0.000 0.293 69 G HA3 0.657 4.618 3.960 0.001 0.000 0.293 69 G C -1.282 173.653 174.900 0.058 0.000 1.408 69 G CA 0.067 45.195 45.100 0.045 0.000 0.782 69 G HN 1.091 nan 8.290 nan 0.000 0.482 70 A N -1.051 121.806 122.820 0.060 0.000 2.556 70 A HA 0.832 5.152 4.320 0.001 0.000 0.294 70 A C -1.431 176.199 177.584 0.077 0.000 1.091 70 A CA -0.610 51.470 52.037 0.072 0.000 0.704 70 A CB 2.065 21.105 19.000 0.066 0.000 1.300 70 A HN 1.499 nan 8.150 nan 0.000 0.406 71 V N 1.844 121.812 119.914 0.090 0.000 2.407 71 V HA 0.397 4.517 4.120 0.001 0.000 0.291 71 V C -0.628 175.522 176.094 0.094 0.000 1.018 71 V CA -0.356 62.001 62.300 0.094 0.000 0.842 71 V CB 1.175 33.064 31.823 0.111 0.000 0.996 71 V HN 0.802 nan 8.190 nan 0.000 0.426 72 L N 6.312 127.585 121.223 0.084 0.000 2.290 72 L HA 0.658 4.998 4.340 0.001 0.000 0.284 72 L C 0.700 177.623 176.870 0.088 0.000 1.078 72 L CA 0.771 55.660 54.840 0.081 0.000 0.815 72 L CB 1.456 43.556 42.059 0.068 0.000 1.162 72 L HN 0.902 nan 8.230 nan 0.000 0.435 73 T N 0.438 115.049 114.554 0.094 0.000 2.948 73 T HA 0.305 4.655 4.350 0.001 0.000 0.285 73 T C 1.002 175.757 174.700 0.092 0.000 1.019 73 T CA -0.316 61.844 62.100 0.100 0.000 1.013 73 T CB 0.964 69.901 68.868 0.115 0.000 1.117 73 T HN 0.665 nan 8.240 nan 0.000 0.533 74 N N 0.250 119.005 118.700 0.092 0.000 2.396 74 N HA -0.022 4.718 4.740 0.001 0.000 0.180 74 N C 0.512 176.070 175.510 0.081 0.000 1.028 74 N CA 0.854 53.955 53.050 0.084 0.000 0.893 74 N CB -0.337 38.198 38.487 0.081 0.000 0.967 74 N HN 0.931 nan 8.380 nan 0.000 0.440 75 T N -6.173 108.433 114.554 0.086 0.000 2.821 75 T HA 0.542 4.892 4.350 0.001 0.000 0.306 75 T C 0.980 175.732 174.700 0.088 0.000 1.313 75 T CA -0.335 61.813 62.100 0.080 0.000 1.012 75 T CB 1.311 70.225 68.868 0.076 0.000 1.298 75 T HN -0.057 nan 8.240 nan 0.000 0.502 76 G N 0.454 109.299 108.800 0.074 0.000 2.422 76 G HA2 -0.074 3.886 3.960 0.001 0.000 0.218 76 G HA3 -0.074 3.886 3.960 0.001 0.000 0.218 76 G C 1.260 176.213 174.900 0.089 0.000 1.146 76 G CA 0.576 45.718 45.100 0.070 0.000 0.769 76 G HN 0.571 nan 8.290 nan 0.000 0.547 77 M N 1.997 121.655 119.600 0.097 0.000 2.175 77 M HA -0.047 4.434 4.480 0.001 0.000 0.264 77 M C 2.869 179.261 176.300 0.154 0.000 1.063 77 M CA 1.537 56.911 55.300 0.123 0.000 1.119 77 M CB -0.936 31.729 32.600 0.108 0.000 1.377 77 M HN 0.413 nan 8.290 nan 0.000 0.415 78 S N -0.135 115.652 115.700 0.144 0.000 2.461 78 S HA 0.084 4.554 4.470 0.001 0.000 0.228 78 S C 2.037 176.757 174.600 0.200 0.000 1.005 78 S CA 0.769 59.084 58.200 0.191 0.000 0.942 78 S CB -0.460 62.832 63.200 0.152 0.000 0.776 78 S HN 0.380 nan 8.310 nan 0.000 0.514 79 A N 2.039 124.955 122.820 0.159 0.000 1.897 79 A HA 0.208 4.529 4.320 0.001 0.000 0.215 79 A C 2.152 179.831 177.584 0.159 0.000 1.181 79 A CA 1.130 53.255 52.037 0.147 0.000 0.620 79 A CB -0.702 18.375 19.000 0.128 0.000 0.821 79 A HN 0.553 nan 8.150 nan 0.000 0.443 80 I N -1.373 119.304 120.570 0.178 0.000 2.252 80 I HA -0.233 3.937 4.170 0.001 0.000 0.245 80 I C 2.498 178.772 176.117 0.261 0.000 1.102 80 I CA 1.730 63.161 61.300 0.218 0.000 1.385 80 I CB -0.378 37.756 38.000 0.225 0.000 1.064 80 I HN 0.524 nan 8.210 nan 0.000 0.414 81 H N 0.822 119.990 119.070 0.164 0.000 2.423 81 H HA -0.171 4.385 4.556 0.001 0.000 0.297 81 H C 1.854 177.256 175.328 0.123 0.000 1.075 81 H CA 1.467 57.613 56.048 0.163 0.000 1.342 81 H CB 0.025 29.871 29.762 0.141 0.000 1.395 81 H HN 0.206 nan 8.280 nan 0.000 0.530 82 L N -0.343 120.931 121.223 0.085 0.000 2.027 82 L HA -0.077 4.263 4.340 0.001 0.000 0.206 82 L C 2.148 178.998 176.870 -0.034 0.000 1.074 82 L CA 1.313 56.162 54.840 0.016 0.000 0.745 82 L CB -0.718 41.408 42.059 0.112 0.000 0.898 82 L HN 0.195 nan 8.230 nan 0.000 0.433 83 V N -0.015 119.929 119.914 0.051 0.000 2.295 83 V HA -0.284 3.836 4.120 0.001 0.000 0.246 83 V C 2.685 178.802 176.094 0.038 0.000 1.049 83 V CA 2.178 64.542 62.300 0.107 0.000 1.024 83 V CB -1.410 30.498 31.823 0.140 0.000 0.648 83 V HN 0.751 nan 8.190 nan 0.000 0.447 84 T N -3.104 111.422 114.554 -0.047 0.000 2.867 84 T HA -0.185 4.165 4.350 0.001 0.000 0.268 84 T C 1.777 176.307 174.700 -0.283 0.000 1.057 84 T CA 1.834 63.816 62.100 -0.197 0.000 1.136 84 T CB -0.606 68.146 68.868 -0.194 0.000 0.874 84 T HN 0.433 nan 8.240 nan 0.000 0.466 85 T N 1.746 116.105 114.554 -0.325 0.000 2.777 85 T HA 0.004 4.355 4.350 0.001 0.000 0.266 85 T C 2.126 176.438 174.700 -0.647 0.000 1.040 85 T CA 1.082 62.925 62.100 -0.428 0.000 1.141 85 T CB -0.445 68.151 68.868 -0.452 0.000 0.868 85 T HN 0.264 nan 8.240 nan 0.000 0.444 86 V N 0.368 119.865 119.914 -0.695 0.000 2.379 86 V HA -0.030 4.090 4.120 0.001 0.000 0.245 86 V C 1.765 177.283 176.094 -0.960 0.000 1.044 86 V CA 1.533 63.204 62.300 -1.049 0.000 1.036 86 V CB -0.597 30.648 31.823 -0.964 0.000 0.664 86 V HN 0.465 nan 8.190 nan 0.000 0.453 87 F N -0.720 119.030 119.950 -0.334 0.000 2.727 87 F HA 0.403 4.931 4.527 0.001 0.000 0.302 87 F C 0.590 176.233 175.800 -0.263 0.000 1.097 87 F CA 0.214 58.058 58.000 -0.261 0.000 1.330 87 F CB 0.223 39.092 39.000 -0.218 0.000 1.084 87 F HN 0.007 nan 8.300 nan 0.000 0.578 88 L N 0.896 122.000 121.223 -0.199 0.000 2.381 88 L HA 0.542 4.883 4.340 0.001 0.000 0.268 88 L C -0.656 176.144 176.870 -0.116 0.000 0.997 88 L CA -0.898 53.827 54.840 -0.191 0.000 0.818 88 L CB 2.369 44.187 42.059 -0.402 0.000 1.310 88 L HN -0.086 nan 8.230 nan 0.000 0.416 89 K N 0.858 121.239 120.400 -0.031 0.000 2.522 89 K HA 0.678 4.998 4.320 0.001 0.000 0.275 89 K C -3.033 173.603 176.600 0.061 0.000 1.006 89 K CA -2.149 54.149 56.287 0.017 0.000 0.890 89 K CB 1.487 33.977 32.500 -0.017 0.000 1.475 89 K HN 0.054 nan 8.250 nan 0.000 0.441 90 P HA -0.056 nan 4.420 nan 0.000 0.261 90 P C 0.558 177.879 177.300 0.035 0.000 1.173 90 P CA 1.933 65.064 63.100 0.051 0.000 0.760 90 P CB 0.357 32.077 31.700 0.033 0.000 0.783 91 G N 2.060 110.881 108.800 0.035 0.000 2.284 91 G HA2 -0.187 3.774 3.960 0.001 0.000 0.230 91 G HA3 -0.187 3.774 3.960 0.001 0.000 0.230 91 G C 0.049 174.956 174.900 0.013 0.000 1.021 91 G CA -0.246 44.865 45.100 0.018 0.000 0.619 91 G HN 0.508 nan 8.290 nan 0.000 0.510 92 D N 0.367 120.777 120.400 0.017 0.000 2.344 92 D HA 0.562 5.202 4.640 0.001 0.000 0.244 92 D C 0.209 176.497 176.300 -0.020 0.000 1.134 92 D CA -0.042 53.949 54.000 -0.014 0.000 0.930 92 D CB 1.816 42.594 40.800 -0.037 0.000 1.175 92 D HN 0.391 nan 8.370 nan 0.000 0.437 93 L N 1.702 122.885 121.223 -0.065 0.000 2.346 93 L HA 0.526 4.866 4.340 0.001 0.000 0.276 93 L C -1.575 175.190 176.870 -0.174 0.000 1.006 93 L CA -0.839 53.946 54.840 -0.092 0.000 0.817 93 L CB 1.597 43.609 42.059 -0.079 0.000 1.272 93 L HN 0.244 nan 8.230 nan 0.000 0.421 94 L N 5.467 126.549 121.223 -0.236 0.000 2.341 94 L HA 0.727 5.067 4.340 0.001 0.000 0.278 94 L C -1.365 175.300 176.870 -0.341 0.000 1.005 94 L CA -0.312 54.312 54.840 -0.360 0.000 0.818 94 L CB 1.985 43.697 42.059 -0.579 0.000 1.259 94 L HN 0.413 nan 8.230 nan 0.000 0.418 95 V N 5.221 124.958 119.914 -0.295 0.000 2.384 95 V HA 0.899 5.020 4.120 0.001 0.000 0.287 95 V C 0.201 176.149 176.094 -0.243 0.000 1.020 95 V CA 0.055 62.213 62.300 -0.236 0.000 0.850 95 V CB 1.012 32.751 31.823 -0.142 0.000 0.987 95 V HN 1.046 nan 8.190 nan 0.000 0.436 96 A N 7.275 129.949 122.820 -0.243 0.000 2.430 96 A HA 1.000 5.320 4.320 0.001 0.000 0.300 96 A C -2.998 174.688 177.584 0.170 0.000 1.124 96 A CA -2.115 49.882 52.037 -0.068 0.000 0.766 96 A CB 1.929 20.878 19.000 -0.084 0.000 1.328 96 A HN 0.600 nan 8.150 nan 0.000 0.424 97 P HA 0.106 nan 4.420 nan 0.000 0.271 97 P C 0.385 177.965 177.300 0.466 0.000 1.216 97 P CA 0.181 63.473 63.100 0.321 0.000 0.771 97 P CB 0.271 32.104 31.700 0.222 0.000 0.864 98 H N 2.461 121.697 119.070 0.276 0.000 2.489 98 H HA -0.120 4.436 4.556 0.001 0.000 0.293 98 H C 0.149 175.566 175.328 0.148 0.000 1.066 98 H CA 1.589 57.797 56.048 0.265 0.000 1.305 98 H CB -0.515 29.349 29.762 0.169 0.000 1.386 98 H HN 0.349 nan 8.280 nan 0.000 0.551 99 D N 0.946 121.100 120.400 -0.410 0.000 2.670 99 D HA 0.084 4.725 4.640 0.001 0.000 0.255 99 D C 0.777 177.016 176.300 -0.103 0.000 1.286 99 D CA -0.374 53.395 54.000 -0.385 0.000 0.830 99 D CB -1.271 39.185 40.800 -0.573 0.000 1.065 99 D HN 0.477 nan 8.370 nan 0.000 0.486 100 C N -0.855 118.480 119.300 0.059 0.000 2.705 100 C HA 0.458 4.918 4.460 0.001 0.000 0.348 100 C C 1.044 176.088 174.990 0.091 0.000 1.386 100 C CA -1.332 57.760 59.018 0.124 0.000 2.361 100 C CB -0.517 27.392 27.740 0.283 0.000 2.486 100 C HN 0.377 nan 8.230 nan 0.000 0.728 101 Y N 1.532 121.817 120.300 -0.025 0.000 2.810 101 Y HA 0.329 4.879 4.550 0.001 0.000 0.332 101 Y C 1.434 177.294 175.900 -0.066 0.000 1.243 101 Y CA 0.916 58.977 58.100 -0.064 0.000 1.537 101 Y CB 0.260 38.691 38.460 -0.049 0.000 1.265 101 Y HN 0.953 nan 8.280 nan 0.000 0.572 102 G N 4.205 112.557 108.800 -0.748 0.000 2.505 102 G HA2 -0.332 3.629 3.960 0.001 0.000 0.220 102 G HA3 -0.332 3.629 3.960 0.001 0.000 0.220 102 G C 1.615 176.146 174.900 -0.615 0.000 1.145 102 G CA 0.853 45.553 45.100 -0.666 0.000 0.761 102 G HN 1.002 nan 8.290 nan 0.000 0.571 103 G N 0.245 108.413 108.800 -1.054 0.000 2.432 103 G HA2 -0.103 3.858 3.960 0.001 0.000 0.219 103 G HA3 -0.103 3.858 3.960 0.001 0.000 0.219 103 G C 2.123 176.907 174.900 -0.194 0.000 1.135 103 G CA 1.419 46.286 45.100 -0.388 0.000 0.767 103 G HN 0.447 nan 8.290 nan 0.000 0.550 104 S N -0.452 115.167 115.700 -0.134 0.000 2.355 104 S HA -0.091 4.380 4.470 0.001 0.000 0.222 104 S C 1.932 176.161 174.600 -0.617 0.000 1.031 104 S CA 0.999 58.953 58.200 -0.409 0.000 0.993 104 S CB -0.431 62.715 63.200 -0.091 0.000 0.859 104 S HN 0.502 nan 8.310 nan 0.000 0.453 105 Y N 2.666 122.798 120.300 -0.279 0.000 2.097 105 Y HA -0.188 4.362 4.550 0.001 0.000 0.282 105 Y C 2.608 178.450 175.900 -0.097 0.000 1.152 105 Y CA 2.035 60.065 58.100 -0.117 0.000 1.136 105 Y CB -0.343 37.943 38.460 -0.290 0.000 0.975 105 Y HN 0.052 nan 8.280 nan 0.000 0.498 106 R N -0.084 120.444 120.500 0.046 0.000 2.091 106 R HA -0.220 4.120 4.340 0.001 0.000 0.238 106 R C 2.219 178.491 176.300 -0.047 0.000 1.136 106 R CA 1.877 57.988 56.100 0.018 0.000 0.959 106 R CB -0.685 29.594 30.300 -0.034 0.000 0.856 106 R HN 0.492 nan 8.270 nan 0.000 0.437 107 L N 0.517 121.659 121.223 -0.136 0.000 1.976 107 L HA -0.118 4.222 4.340 0.001 0.000 0.209 107 L C 1.988 178.916 176.870 0.098 0.000 1.071 107 L CA 1.815 56.616 54.840 -0.065 0.000 0.746 107 L CB -0.736 41.250 42.059 -0.122 0.000 0.890 107 L HN 0.214 nan 8.230 nan 0.000 0.432 108 F N -0.370 119.682 119.950 0.171 0.000 2.126 108 F HA -0.253 4.275 4.527 0.001 0.000 0.299 108 F C 2.413 178.252 175.800 0.065 0.000 1.096 108 F CA 0.920 59.042 58.000 0.203 0.000 1.255 108 F CB -0.616 38.488 39.000 0.173 0.000 0.997 108 F HN 0.248 nan 8.300 nan 0.000 0.479 109 D N 0.636 121.131 120.400 0.158 0.000 2.092 109 D HA -0.201 4.440 4.640 0.001 0.000 0.193 109 D C 2.302 178.616 176.300 0.022 0.000 0.994 109 D CA 1.996 56.020 54.000 0.041 0.000 0.828 109 D CB -0.284 40.459 40.800 -0.094 0.000 0.963 109 D HN 0.169 nan 8.370 nan 0.000 0.450 110 S N -0.378 115.332 115.700 0.017 0.000 2.370 110 S HA -0.177 4.293 4.470 0.001 0.000 0.226 110 S C 2.254 176.829 174.600 -0.043 0.000 1.033 110 S CA 1.143 59.341 58.200 -0.003 0.000 1.011 110 S CB -0.781 62.420 63.200 0.001 0.000 0.852 110 S HN 0.393 nan 8.310 nan 0.000 0.457 111 L N 0.870 122.047 121.223 -0.078 0.000 2.270 111 L HA 0.184 4.525 4.340 0.001 0.000 0.210 111 L C 3.135 179.773 176.870 -0.387 0.000 1.104 111 L CA 0.774 55.476 54.840 -0.229 0.000 0.804 111 L CB -0.697 41.193 42.059 -0.282 0.000 0.937 111 L HN 0.481 nan 8.230 nan 0.000 0.450 112 A N 0.271 122.888 122.820 -0.339 0.000 1.930 112 A HA -0.192 4.128 4.320 0.001 0.000 0.217 112 A C 2.254 179.764 177.584 -0.124 0.000 1.175 112 A CA 1.381 53.265 52.037 -0.255 0.000 0.627 112 A CB -0.259 18.692 19.000 -0.082 0.000 0.815 112 A HN 0.256 nan 8.150 nan 0.000 0.443 113 K N -0.675 119.680 120.400 -0.075 0.000 2.280 113 K HA -0.057 4.263 4.320 0.001 0.000 0.202 113 K C 1.809 178.383 176.600 -0.044 0.000 1.047 113 K CA 1.107 57.373 56.287 -0.036 0.000 0.942 113 K CB -0.072 32.421 32.500 -0.013 0.000 0.739 113 K HN 0.389 nan 8.250 nan 0.000 0.457 114 R N -0.962 119.495 120.500 -0.072 0.000 2.317 114 R HA 0.074 4.414 4.340 0.001 0.000 0.208 114 R C 0.813 177.077 176.300 -0.061 0.000 0.914 114 R CA 0.527 56.593 56.100 -0.056 0.000 1.060 114 R CB 0.750 31.017 30.300 -0.055 0.000 1.015 114 R HN 0.296 nan 8.270 nan 0.000 0.498 115 G N 0.133 108.881 108.800 -0.086 0.000 2.141 115 G HA2 -0.289 3.671 3.960 0.001 0.000 0.242 115 G HA3 -0.289 3.671 3.960 0.001 0.000 0.242 115 G C 0.870 175.720 174.900 -0.083 0.000 0.982 115 G CA 0.161 45.220 45.100 -0.068 0.000 0.662 115 G HN 0.403 nan 8.290 nan 0.000 0.527 116 C N -0.675 118.521 119.300 -0.174 0.000 2.432 116 C HA 0.462 4.923 4.460 0.001 0.000 0.280 116 C C 1.059 176.023 174.990 -0.042 0.000 1.353 116 C CA 1.398 60.323 59.018 -0.155 0.000 1.766 116 C CB -1.822 25.760 27.740 -0.264 0.000 1.924 116 C HN 1.033 nan 8.230 nan 0.000 0.509 117 Y N -3.366 116.926 120.300 -0.012 0.000 2.851 117 Y HA 0.531 5.081 4.550 0.001 0.000 0.359 117 Y C -0.792 175.078 175.900 -0.049 0.000 1.231 117 Y CA -1.731 56.345 58.100 -0.041 0.000 1.106 117 Y CB 0.113 38.534 38.460 -0.065 0.000 1.409 117 Y HN -0.207 nan 8.280 nan 0.000 0.454 118 R N 0.993 121.606 120.500 0.188 0.000 2.540 118 R HA 0.796 5.136 4.340 0.001 0.000 0.287 118 R C -1.427 174.909 176.300 0.060 0.000 0.980 118 R CA -1.195 54.950 56.100 0.075 0.000 0.966 118 R CB 2.382 32.692 30.300 0.017 0.000 1.106 118 R HN 0.611 nan 8.270 nan 0.000 0.480 119 V N 3.854 123.750 119.914 -0.030 0.000 2.789 119 V HA 0.561 4.682 4.120 0.001 0.000 0.311 119 V C -1.501 174.436 176.094 -0.261 0.000 1.073 119 V CA -0.884 61.290 62.300 -0.210 0.000 0.921 119 V CB 1.991 33.642 31.823 -0.287 0.000 1.009 119 V HN 0.608 nan 8.190 nan 0.000 0.426 120 L N 5.855 126.858 121.223 -0.367 0.000 2.404 120 L HA 0.601 4.942 4.340 0.001 0.000 0.272 120 L C -1.431 175.266 176.870 -0.290 0.000 0.980 120 L CA -0.288 54.421 54.840 -0.218 0.000 0.836 120 L CB 1.693 43.684 42.059 -0.113 0.000 1.238 120 L HN 0.635 nan 8.230 nan 0.000 0.408 121 F N 4.484 124.482 119.950 0.080 0.000 2.391 121 F HA 0.506 5.033 4.527 0.000 0.000 0.359 121 F C 0.035 175.916 175.800 0.134 0.000 1.122 121 F CA -0.566 57.521 58.000 0.146 0.000 1.120 121 F CB 1.332 40.473 39.000 0.234 0.000 1.142 121 F HN 0.022 nan 8.300 nan 0.000 0.483 122 V N 1.981 122.051 119.914 0.259 0.000 2.769 122 V HA 0.230 4.350 4.120 0.001 0.000 0.312 122 V C -0.580 175.564 176.094 0.084 0.000 1.061 122 V CA -1.019 61.359 62.300 0.130 0.000 0.931 122 V CB 2.139 33.992 31.823 0.050 0.000 1.010 122 V HN 0.511 nan 8.190 nan 0.000 0.433 123 D N 2.557 122.852 120.400 -0.175 0.000 2.435 123 D HA 0.124 4.764 4.640 0.001 0.000 0.230 123 D C 1.061 177.281 176.300 -0.133 0.000 1.215 123 D CA 0.120 53.816 54.000 -0.506 0.000 0.947 123 D CB 0.982 41.386 40.800 -0.659 0.000 1.048 123 D HN 0.579 nan 8.370 nan 0.000 0.512 124 Q N 1.961 121.769 119.800 0.014 0.000 2.508 124 Q HA -0.026 4.314 4.340 0.001 0.000 0.214 124 Q C 1.582 177.595 176.000 0.022 0.000 0.979 124 Q CA 0.791 56.614 55.803 0.033 0.000 0.911 124 Q CB 0.304 29.084 28.738 0.071 0.000 0.969 124 Q HN 0.537 nan 8.270 nan 0.000 0.504 125 G N 0.563 109.371 108.800 0.013 0.000 3.042 125 G HA2 -0.077 3.884 3.960 0.001 0.000 0.212 125 G HA3 -0.077 3.884 3.960 0.001 0.000 0.212 125 G C -0.409 174.489 174.900 -0.003 0.000 1.166 125 G CA -0.232 44.880 45.100 0.019 0.000 0.767 125 G HN 0.186 nan 8.290 nan 0.000 0.546 126 D N -0.180 120.203 120.400 -0.029 0.000 2.373 126 D HA 0.262 4.902 4.640 0.001 0.000 0.227 126 D C 1.444 177.734 176.300 -0.018 0.000 1.091 126 D CA -0.474 53.508 54.000 -0.029 0.000 0.840 126 D CB 0.904 41.672 40.800 -0.053 0.000 1.060 126 D HN -0.070 nan 8.370 nan 0.000 0.502 127 E N 2.272 122.467 120.200 -0.008 0.000 2.070 127 E HA -0.258 4.093 4.350 0.001 0.000 0.197 127 E C 1.444 178.041 176.600 -0.006 0.000 1.004 127 E CA 0.937 57.334 56.400 -0.004 0.000 0.805 127 E CB 0.001 29.700 29.700 -0.001 0.000 0.744 127 E HN 0.656 nan 8.360 nan 0.000 0.451 128 Q N 0.762 120.557 119.800 -0.008 0.000 1.993 128 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 128 Q C 2.143 178.137 176.000 -0.010 0.000 0.984 128 Q CA 1.822 57.620 55.803 -0.008 0.000 0.837 128 Q CB -0.281 28.452 28.738 -0.007 0.000 0.902 128 Q HN 0.197 nan 8.270 nan 0.000 0.423 129 A N 1.083 123.894 122.820 -0.016 0.000 1.908 129 A HA -0.187 4.134 4.320 0.001 0.000 0.218 129 A C 2.150 179.725 177.584 -0.014 0.000 1.181 129 A CA 1.574 53.601 52.037 -0.017 0.000 0.627 129 A CB -0.837 18.144 19.000 -0.031 0.000 0.818 129 A HN 0.449 nan 8.150 nan 0.000 0.445 130 L N -0.125 121.089 121.223 -0.015 0.000 2.017 130 L HA -0.143 4.197 4.340 0.001 0.000 0.208 130 L C 2.421 179.285 176.870 -0.010 0.000 1.073 130 L CA 2.142 56.976 54.840 -0.010 0.000 0.745 130 L CB -0.523 41.533 42.059 -0.004 0.000 0.894 130 L HN 0.355 nan 8.230 nan 0.000 0.432 131 R N -0.506 119.989 120.500 -0.007 0.000 2.115 131 R HA -0.003 4.337 4.340 0.001 0.000 0.230 131 R C 2.250 178.544 176.300 -0.011 0.000 1.111 131 R CA 1.026 57.122 56.100 -0.007 0.000 0.976 131 R CB -0.590 29.709 30.300 -0.001 0.000 0.870 131 R HN 0.532 nan 8.270 nan 0.000 0.445 132 A N 1.311 124.125 122.820 -0.010 0.000 1.930 132 A HA -0.052 4.268 4.320 0.001 0.000 0.217 132 A C 2.342 179.917 177.584 -0.016 0.000 1.175 132 A CA 1.523 53.553 52.037 -0.011 0.000 0.627 132 A CB -0.481 18.515 19.000 -0.007 0.000 0.815 132 A HN 0.369 nan 8.150 nan 0.000 0.443 133 A N -0.108 122.702 122.820 -0.018 0.000 1.873 133 A HA 0.005 4.326 4.320 0.001 0.000 0.215 133 A C 2.100 179.661 177.584 -0.038 0.000 1.186 133 A CA 1.364 53.384 52.037 -0.027 0.000 0.616 133 A CB -0.600 18.383 19.000 -0.028 0.000 0.823 133 A HN 0.452 nan 8.150 nan 0.000 0.442 134 L N -0.697 120.505 121.223 -0.035 0.000 2.191 134 L HA -0.179 4.161 4.340 0.001 0.000 0.212 134 L C 2.904 179.750 176.870 -0.039 0.000 1.103 134 L CA 0.865 55.679 54.840 -0.042 0.000 0.769 134 L CB -0.511 41.527 42.059 -0.036 0.000 0.908 134 L HN 0.458 nan 8.230 nan 0.000 0.438 135 A N -0.741 122.061 122.820 -0.029 0.000 2.121 135 A HA -0.125 4.196 4.320 0.001 0.000 0.218 135 A C 1.992 179.559 177.584 -0.028 0.000 1.154 135 A CA 0.959 52.981 52.037 -0.026 0.000 0.679 135 A CB -0.200 18.790 19.000 -0.018 0.000 0.795 135 A HN 0.255 nan 8.150 nan 0.000 0.458 136 E N 0.178 120.358 120.200 -0.032 0.000 2.511 136 E HA -0.021 4.329 4.350 0.001 0.000 0.196 136 E C -0.282 176.295 176.600 -0.040 0.000 1.066 136 E CA 0.227 56.607 56.400 -0.033 0.000 0.871 136 E CB -0.232 29.447 29.700 -0.036 0.000 0.863 136 E HN 0.570 nan 8.360 nan 0.000 0.520 137 K N 0.723 121.096 120.400 -0.045 0.000 3.393 137 K HA -0.131 4.189 4.320 0.001 0.000 0.272 137 K C -2.396 174.167 176.600 -0.062 0.000 1.004 137 K CA 0.252 56.508 56.287 -0.050 0.000 0.764 137 K CB -1.318 31.157 32.500 -0.041 0.000 1.373 137 K HN 0.218 nan 8.250 nan 0.000 0.458 138 P HA 0.036 nan 4.420 nan 0.000 0.272 138 P C 0.401 177.639 177.300 -0.104 0.000 1.230 138 P CA -0.240 62.799 63.100 -0.101 0.000 0.788 138 P CB 0.728 32.353 31.700 -0.126 0.000 0.949 139 K N 0.094 120.427 120.400 -0.112 0.000 2.314 139 K HA 0.147 4.468 4.320 0.001 0.000 0.198 139 K C 0.472 176.981 176.600 -0.151 0.000 1.045 139 K CA 0.387 56.616 56.287 -0.097 0.000 0.988 139 K CB -0.176 32.288 32.500 -0.059 0.000 0.783 139 K HN 0.333 nan 8.250 nan 0.000 0.484 140 L N 0.050 121.157 121.223 -0.193 0.000 2.455 140 L HA 0.368 4.708 4.340 0.001 0.000 0.264 140 L C -1.611 175.115 176.870 -0.241 0.000 0.968 140 L CA -0.793 53.895 54.840 -0.252 0.000 0.827 140 L CB 2.431 44.328 42.059 -0.270 0.000 1.317 140 L HN -0.300 nan 8.230 nan 0.000 0.407 141 V N 5.138 124.920 119.914 -0.220 0.000 2.443 141 V HA 0.483 4.603 4.120 0.001 0.000 0.293 141 V C -0.689 175.316 176.094 -0.149 0.000 1.021 141 V CA -0.581 61.616 62.300 -0.173 0.000 0.848 141 V CB 1.607 33.353 31.823 -0.128 0.000 0.998 141 V HN 0.666 nan 8.190 nan 0.000 0.424 142 L N 7.081 128.226 121.223 -0.130 0.000 2.289 142 L HA 0.794 5.134 4.340 0.001 0.000 0.285 142 L C -0.547 176.322 176.870 -0.001 0.000 1.049 142 L CA 0.241 55.047 54.840 -0.057 0.000 0.804 142 L CB 1.622 43.671 42.059 -0.017 0.000 1.195 142 L HN 0.430 nan 8.230 nan 0.000 0.428 143 V N 4.704 124.622 119.914 0.006 0.000 2.604 143 V HA 0.554 4.675 4.120 0.001 0.000 0.305 143 V C -0.606 175.503 176.094 0.026 0.000 1.043 143 V CA -0.655 61.659 62.300 0.022 0.000 0.888 143 V CB 1.741 33.566 31.823 0.003 0.000 0.995 143 V HN 0.829 nan 8.190 nan 0.000 0.429 144 E N 2.450 122.671 120.200 0.035 0.000 2.316 144 E HA 0.559 4.910 4.350 0.001 0.000 0.254 144 E C -1.450 175.144 176.600 -0.011 0.000 0.902 144 E CA -0.096 56.308 56.400 0.006 0.000 0.801 144 E CB 1.618 31.327 29.700 0.015 0.000 1.270 144 E HN 0.656 nan 8.360 nan 0.000 0.414 145 S N 4.695 120.392 115.700 -0.006 0.000 2.575 145 S HA 0.591 5.061 4.470 0.001 0.000 0.278 145 S C -2.776 171.857 174.600 0.056 0.000 1.139 145 S CA -1.401 56.810 58.200 0.017 0.000 0.954 145 S CB 1.412 64.632 63.200 0.034 0.000 1.054 145 S HN 0.323 nan 8.310 nan 0.000 0.483 146 P HA 0.252 nan 4.420 nan 0.000 0.274 146 P C -0.665 176.591 177.300 -0.073 0.000 1.246 146 P CA -0.378 62.775 63.100 0.088 0.000 0.795 146 P CB 0.551 32.377 31.700 0.209 0.000 1.006 147 S N 0.652 116.308 115.700 -0.074 0.000 2.672 147 S HA 0.417 4.888 4.470 0.001 0.000 0.276 147 S C -0.132 174.338 174.600 -0.217 0.000 1.207 147 S CA -0.532 57.553 58.200 -0.190 0.000 1.002 147 S CB 0.458 63.602 63.200 -0.093 0.000 0.998 147 S HN 0.434 nan 8.310 nan 0.000 0.542 148 N N 0.960 119.501 118.700 -0.264 0.000 2.362 148 N HA 0.556 5.296 4.740 0.001 0.000 0.298 148 N C -2.105 173.410 175.510 0.010 0.000 1.048 148 N CA -2.235 50.785 53.050 -0.050 0.000 0.858 148 N CB 1.794 40.252 38.487 -0.048 0.000 1.218 148 N HN 0.453 nan 8.380 nan 0.000 0.488 149 P HA 0.194 nan 4.420 nan 0.000 0.274 149 P C 0.399 177.643 177.300 -0.093 0.000 1.352 149 P CA 0.226 63.333 63.100 0.011 0.000 0.947 149 P CB 0.492 32.149 31.700 -0.072 0.000 1.437 150 L N -0.796 120.316 121.223 -0.184 0.000 2.567 150 L HA 0.133 4.473 4.340 0.001 0.000 0.225 150 L C 0.395 177.258 176.870 -0.011 0.000 1.119 150 L CA -0.094 54.560 54.840 -0.311 0.000 0.871 150 L CB -0.583 41.258 42.059 -0.364 0.000 1.036 150 L HN -0.151 nan 8.230 nan 0.000 0.459 151 L N -0.021 121.253 121.223 0.085 0.000 3.865 151 L HA -0.239 4.102 4.340 0.001 0.000 0.408 151 L C 0.704 177.653 176.870 0.132 0.000 1.209 151 L CA 0.927 55.868 54.840 0.168 0.000 0.940 151 L CB -1.773 40.420 42.059 0.225 0.000 1.971 151 L HN 0.297 nan 8.230 nan 0.000 0.899 152 R N -0.527 120.024 120.500 0.086 0.000 2.543 152 R HA 0.573 4.913 4.340 0.001 0.000 0.277 152 R C 0.006 176.358 176.300 0.086 0.000 1.074 152 R CA -0.433 55.724 56.100 0.094 0.000 1.076 152 R CB 1.122 31.471 30.300 0.082 0.000 0.993 152 R HN 0.027 nan 8.270 nan 0.000 0.459 153 V N 3.296 123.267 119.914 0.094 0.000 2.604 153 V HA 0.369 4.490 4.120 0.001 0.000 0.305 153 V C 0.083 176.220 176.094 0.071 0.000 1.043 153 V CA -0.776 61.573 62.300 0.082 0.000 0.888 153 V CB 1.944 33.821 31.823 0.090 0.000 0.995 153 V HN 0.631 nan 8.190 nan 0.000 0.429 154 V N 0.081 120.030 119.914 0.059 0.000 2.960 154 V HA 0.642 4.762 4.120 0.001 0.000 0.315 154 V C -0.297 175.818 176.094 0.035 0.000 1.087 154 V CA -0.832 61.499 62.300 0.051 0.000 0.982 154 V CB 2.085 33.943 31.823 0.059 0.000 1.039 154 V HN 0.748 nan 8.190 nan 0.000 0.437 155 D N 1.484 121.900 120.400 0.027 0.000 2.383 155 D HA 0.278 4.918 4.640 0.001 0.000 0.245 155 D C 1.165 177.473 176.300 0.013 0.000 1.263 155 D CA 0.244 54.253 54.000 0.015 0.000 0.936 155 D CB 0.635 41.440 40.800 0.008 0.000 1.053 155 D HN 0.598 nan 8.370 nan 0.000 0.507 156 I N 2.661 123.237 120.570 0.011 0.000 2.163 156 I HA -0.309 3.861 4.170 0.001 0.000 0.243 156 I C 2.436 178.559 176.117 0.010 0.000 1.085 156 I CA 1.155 62.460 61.300 0.008 0.000 1.347 156 I CB -0.109 37.893 38.000 0.003 0.000 1.044 156 I HN 0.387 nan 8.210 nan 0.000 0.408 157 A N 0.565 123.390 122.820 0.007 0.000 1.902 157 A HA -0.271 4.049 4.320 0.001 0.000 0.217 157 A C 2.406 180.010 177.584 0.034 0.000 1.181 157 A CA 2.008 54.053 52.037 0.015 0.000 0.623 157 A CB -0.552 18.447 19.000 -0.002 0.000 0.818 157 A HN 0.378 nan 8.150 nan 0.000 0.443 158 K N -0.333 120.076 120.400 0.014 0.000 2.025 158 K HA -0.089 4.231 4.320 0.001 0.000 0.207 158 K C 1.858 178.496 176.600 0.064 0.000 1.049 158 K CA 1.629 57.929 56.287 0.020 0.000 0.933 158 K CB -0.326 32.172 32.500 -0.004 0.000 0.714 158 K HN 0.484 nan 8.250 nan 0.000 0.438 159 I N 0.875 121.467 120.570 0.036 0.000 2.179 159 I HA -0.365 3.805 4.170 0.001 0.000 0.242 159 I C 2.474 178.603 176.117 0.019 0.000 1.088 159 I CA 1.035 62.350 61.300 0.025 0.000 1.357 159 I CB -0.298 37.708 38.000 0.010 0.000 1.051 159 I HN 0.325 nan 8.210 nan 0.000 0.409 160 C N -0.323 118.989 119.300 0.020 0.000 2.435 160 C HA -0.181 4.279 4.460 0.001 0.000 0.279 160 C C 2.787 177.783 174.990 0.010 0.000 1.321 160 C CA 1.131 60.148 59.018 -0.002 0.000 1.752 160 C CB -1.441 26.296 27.740 -0.006 0.000 1.959 160 C HN 0.567 nan 8.230 nan 0.000 0.500 161 H N 0.657 119.707 119.070 -0.033 0.000 2.299 161 H HA -0.053 4.504 4.556 0.001 0.000 0.302 161 H C 1.989 177.298 175.328 -0.032 0.000 1.078 161 H CA 1.627 57.657 56.048 -0.030 0.000 1.323 161 H CB -0.265 29.483 29.762 -0.023 0.000 1.381 161 H HN 0.347 nan 8.280 nan 0.000 0.498 162 L N -0.090 121.177 121.223 0.072 0.000 2.141 162 L HA -0.081 4.259 4.340 0.001 0.000 0.209 162 L C 2.858 179.688 176.870 -0.066 0.000 1.094 162 L CA 0.806 55.650 54.840 0.007 0.000 0.763 162 L CB -0.581 41.514 42.059 0.061 0.000 0.908 162 L HN 0.465 nan 8.230 nan 0.000 0.437 163 A N 0.266 123.049 122.820 -0.061 0.000 1.877 163 A HA -0.246 4.075 4.320 0.001 0.000 0.216 163 A C 2.427 179.947 177.584 -0.108 0.000 1.186 163 A CA 1.754 53.741 52.037 -0.082 0.000 0.620 163 A CB -0.556 18.394 19.000 -0.083 0.000 0.822 163 A HN 0.320 nan 8.150 nan 0.000 0.443 164 R N -0.218 120.207 120.500 -0.126 0.000 2.105 164 R HA -0.157 4.183 4.340 0.001 0.000 0.239 164 R C 2.032 178.248 176.300 -0.140 0.000 1.135 164 R CA 1.660 57.680 56.100 -0.134 0.000 0.967 164 R CB -0.272 29.943 30.300 -0.142 0.000 0.861 164 R HN 0.692 nan 8.270 nan 0.000 0.442 165 E N -0.281 119.814 120.200 -0.176 0.000 2.118 165 E HA -0.166 4.184 4.350 0.001 0.000 0.195 165 E C 1.496 178.038 176.600 -0.097 0.000 0.992 165 E CA 1.702 58.011 56.400 -0.151 0.000 0.804 165 E CB 0.122 29.724 29.700 -0.162 0.000 0.741 165 E HN 0.370 nan 8.360 nan 0.000 0.458 166 V N -3.248 116.614 119.914 -0.087 0.000 3.514 166 V HA 0.396 4.517 4.120 0.001 0.000 0.301 166 V C 1.071 177.123 176.094 -0.069 0.000 1.346 166 V CA 0.457 62.717 62.300 -0.068 0.000 1.156 166 V CB -0.115 31.672 31.823 -0.061 0.000 1.029 166 V HN 0.282 nan 8.190 nan 0.000 0.428 167 G N -0.161 108.592 108.800 -0.077 0.000 2.148 167 G HA2 -0.108 3.852 3.960 0.001 0.000 0.254 167 G HA3 -0.108 3.852 3.960 0.001 0.000 0.254 167 G C 0.366 175.214 174.900 -0.086 0.000 0.981 167 G CA 0.303 45.359 45.100 -0.072 0.000 0.670 167 G HN 1.651 nan 8.290 nan 0.000 0.528 168 A N -0.598 122.160 122.820 -0.104 0.000 2.322 168 A HA 0.770 5.090 4.320 0.001 0.000 0.269 168 A C 0.529 178.009 177.584 -0.173 0.000 1.094 168 A CA 0.044 52.002 52.037 -0.132 0.000 0.807 168 A CB 1.297 20.220 19.000 -0.129 0.000 1.047 168 A HN 1.083 nan 8.150 nan 0.000 0.487 169 V N 2.007 121.768 119.914 -0.255 0.000 2.567 169 V HA 0.452 4.573 4.120 0.001 0.000 0.289 169 V C 0.624 176.528 176.094 -0.316 0.000 1.049 169 V CA 0.086 62.168 62.300 -0.363 0.000 0.969 169 V CB 1.537 32.915 31.823 -0.741 0.000 0.995 169 V HN 1.048 nan 8.190 nan 0.000 0.471 170 S N 4.121 119.670 115.700 -0.251 0.000 2.475 170 S HA 0.770 5.240 4.470 0.001 0.000 0.298 170 S C -0.784 173.711 174.600 -0.176 0.000 1.119 170 S CA -0.706 57.384 58.200 -0.183 0.000 1.085 170 S CB 1.755 64.884 63.200 -0.117 0.000 1.028 170 S HN 0.744 nan 8.310 nan 0.000 0.489 171 V N 3.375 123.203 119.914 -0.142 0.000 2.638 171 V HA 0.709 4.830 4.120 0.001 0.000 0.306 171 V C -1.315 174.743 176.094 -0.059 0.000 1.052 171 V CA -0.583 61.657 62.300 -0.099 0.000 0.885 171 V CB 1.870 33.638 31.823 -0.091 0.000 0.999 171 V HN 0.912 nan 8.190 nan 0.000 0.424 172 V N 5.659 125.543 119.914 -0.050 0.000 2.448 172 V HA 0.444 4.564 4.120 0.001 0.000 0.295 172 V C -0.430 175.621 176.094 -0.072 0.000 1.025 172 V CA -0.568 61.704 62.300 -0.046 0.000 0.859 172 V CB 1.756 33.552 31.823 -0.045 0.000 0.988 172 V HN 0.946 nan 8.190 nan 0.000 0.431 173 D N 4.214 124.581 120.400 -0.054 0.000 2.393 173 D HA 0.055 4.696 4.640 0.001 0.000 0.232 173 D C 0.570 176.796 176.300 -0.122 0.000 1.192 173 D CA 0.274 54.224 54.000 -0.084 0.000 0.882 173 D CB 0.450 41.239 40.800 -0.018 0.000 1.038 173 D HN 0.648 nan 8.370 nan 0.000 0.499 174 N N 2.715 121.241 118.700 -0.289 0.000 2.295 174 N HA -0.013 4.727 4.740 0.001 0.000 0.221 174 N C 0.588 176.050 175.510 -0.080 0.000 1.129 174 N CA -0.168 52.743 53.050 -0.232 0.000 0.836 174 N CB 0.462 38.763 38.487 -0.311 0.000 1.040 174 N HN 0.254 nan 8.380 nan 0.000 0.494 175 T N 0.381 114.954 114.554 0.031 0.000 2.684 175 T HA -0.133 4.217 4.350 0.001 0.000 0.267 175 T C 1.267 176.251 174.700 0.472 0.000 1.036 175 T CA 1.108 63.392 62.100 0.306 0.000 1.148 175 T CB -0.274 68.722 68.868 0.215 0.000 0.863 175 T HN 0.247 nan 8.240 nan 0.000 0.436 176 F N 0.776 120.823 119.950 0.163 0.000 2.161 176 F HA 0.051 4.579 4.527 0.001 0.000 0.300 176 F C 2.000 177.890 175.800 0.149 0.000 1.089 176 F CA 0.734 58.865 58.000 0.218 0.000 1.282 176 F CB -0.357 38.729 39.000 0.143 0.000 1.010 176 F HN 0.132 nan 8.300 nan 0.000 0.485 177 L N -1.569 119.780 121.223 0.210 0.000 2.537 177 L HA 0.149 4.490 4.340 0.001 0.000 0.224 177 L C 0.840 177.680 176.870 -0.050 0.000 1.065 177 L CA 0.550 55.397 54.840 0.011 0.000 0.860 177 L CB -0.243 41.846 42.059 0.050 0.000 1.086 177 L HN 0.192 nan 8.230 nan 0.000 0.482 178 S N -1.008 114.770 115.700 0.129 0.000 3.832 178 S HA -0.107 4.364 4.470 0.001 0.000 0.719 178 S C -2.213 172.470 174.600 0.139 0.000 1.382 178 S CA -0.159 58.144 58.200 0.172 0.000 1.406 178 S CB -1.693 61.497 63.200 -0.017 0.000 0.425 178 S HN 0.025 nan 8.310 nan 0.000 0.834 179 P HA 0.115 nan 4.420 nan 0.000 0.222 179 P C 1.552 178.860 177.300 0.012 0.000 1.147 179 P CA 1.935 65.074 63.100 0.065 0.000 0.790 179 P CB -0.426 31.282 31.700 0.013 0.000 0.780 180 A N -0.945 121.864 122.820 -0.019 0.000 2.066 180 A HA -0.022 4.298 4.320 0.001 0.000 0.218 180 A C 1.861 179.418 177.584 -0.044 0.000 1.157 180 A CA 1.137 53.152 52.037 -0.037 0.000 0.670 180 A CB -1.035 17.933 19.000 -0.053 0.000 0.804 180 A HN 0.193 nan 8.150 nan 0.000 0.453 181 L N -2.118 119.078 121.223 -0.046 0.000 2.966 181 L HA 0.315 4.655 4.340 0.001 0.000 0.262 181 L C 0.324 177.171 176.870 -0.039 0.000 1.165 181 L CA 0.017 54.824 54.840 -0.056 0.000 0.978 181 L CB 0.509 42.521 42.059 -0.079 0.000 1.337 181 L HN 0.480 nan 8.230 nan 0.000 0.563 182 Q N 0.629 120.424 119.800 -0.007 0.000 2.468 182 Q HA 0.279 4.619 4.340 0.001 0.000 0.263 182 Q C -1.600 174.415 176.000 0.026 0.000 0.979 182 Q CA -0.395 55.409 55.803 0.003 0.000 0.932 182 Q CB 1.827 30.573 28.738 0.014 0.000 1.462 182 Q HN 0.157 nan 8.270 nan 0.000 0.403 183 N N 5.158 123.866 118.700 0.014 0.000 2.746 183 N HA 0.258 4.998 4.740 0.001 0.000 0.250 183 N C -2.324 173.195 175.510 0.015 0.000 1.146 183 N CA -1.362 51.703 53.050 0.024 0.000 0.828 183 N CB 1.562 40.058 38.487 0.016 0.000 1.158 183 N HN 0.340 nan 8.380 nan 0.000 0.519 184 P HA -0.168 nan 4.420 nan 0.000 0.218 184 P C 1.007 178.308 177.300 0.001 0.000 1.146 184 P CA 0.953 64.053 63.100 0.001 0.000 0.813 184 P CB 0.410 32.103 31.700 -0.012 0.000 0.778 185 L N -1.225 120.004 121.223 0.010 0.000 2.141 185 L HA -0.105 4.235 4.340 0.001 0.000 0.209 185 L C 2.322 179.195 176.870 0.005 0.000 1.094 185 L CA 1.391 56.235 54.840 0.007 0.000 0.763 185 L CB -1.060 41.009 42.059 0.016 0.000 0.908 185 L HN -0.031 nan 8.230 nan 0.000 0.437 186 A N -0.353 122.471 122.820 0.006 0.000 2.168 186 A HA 0.010 4.330 4.320 0.001 0.000 0.215 186 A C 1.910 179.495 177.584 0.000 0.000 1.152 186 A CA 0.800 52.838 52.037 0.003 0.000 0.716 186 A CB -0.336 18.665 19.000 0.001 0.000 0.794 186 A HN 0.421 nan 8.150 nan 0.000 0.465 187 L N -1.553 119.670 121.223 0.000 0.000 2.700 187 L HA 0.311 4.651 4.340 0.001 0.000 0.234 187 L C 1.442 178.314 176.870 0.005 0.000 1.156 187 L CA 0.508 55.348 54.840 0.000 0.000 0.946 187 L CB 0.185 42.242 42.059 -0.002 0.000 1.216 187 L HN 0.493 nan 8.230 nan 0.000 0.493 188 G N -0.015 108.787 108.800 0.003 0.000 2.159 188 G HA2 -0.223 3.738 3.960 0.001 0.000 0.227 188 G HA3 -0.223 3.738 3.960 0.001 0.000 0.227 188 G C 0.369 175.261 174.900 -0.013 0.000 0.986 188 G CA -0.088 45.013 45.100 0.002 0.000 0.651 188 G HN 0.450 nan 8.290 nan 0.000 0.523 189 A N -0.008 122.800 122.820 -0.018 0.000 2.351 189 A HA 0.596 4.917 4.320 0.001 0.000 0.257 189 A C 1.152 178.709 177.584 -0.044 0.000 1.087 189 A CA 0.673 52.688 52.037 -0.037 0.000 0.798 189 A CB 0.402 19.382 19.000 -0.034 0.000 1.033 189 A HN 0.144 nan 8.150 nan 0.000 0.488 190 D N -0.023 120.333 120.400 -0.074 0.000 2.183 190 D HA 0.130 4.770 4.640 0.001 0.000 0.205 190 D C 0.119 176.387 176.300 -0.054 0.000 0.962 190 D CA 1.310 55.263 54.000 -0.078 0.000 0.849 190 D CB 0.100 40.812 40.800 -0.146 0.000 0.978 190 D HN 0.452 nan 8.370 nan 0.000 0.488 191 L N -0.172 121.014 121.223 -0.062 0.000 2.424 191 L HA 0.492 4.833 4.340 0.001 0.000 0.258 191 L C -0.929 175.929 176.870 -0.020 0.000 0.995 191 L CA -0.878 53.947 54.840 -0.025 0.000 0.821 191 L CB 3.389 45.429 42.059 -0.032 0.000 1.383 191 L HN -0.345 nan 8.230 nan 0.000 0.410 192 V N 3.243 123.162 119.914 0.010 0.000 2.686 192 V HA 0.715 4.836 4.120 0.001 0.000 0.306 192 V C -1.409 174.692 176.094 0.011 0.000 1.065 192 V CA -0.428 61.863 62.300 -0.014 0.000 0.894 192 V CB 2.086 33.913 31.823 0.006 0.000 1.004 192 V HN 0.608 nan 8.190 nan 0.000 0.424 193 L N 4.416 125.602 121.223 -0.062 0.000 2.309 193 L HA 0.840 5.181 4.340 0.001 0.000 0.261 193 L C -0.677 176.111 176.870 -0.137 0.000 1.021 193 L CA -0.231 54.615 54.840 0.009 0.000 0.823 193 L CB 2.235 44.325 42.059 0.051 0.000 1.366 193 L HN 0.715 nan 8.230 nan 0.000 0.423 194 H N -0.508 118.598 119.070 0.060 0.000 3.012 194 H HA 0.399 4.956 4.556 0.001 0.000 0.367 194 H C -1.241 174.115 175.328 0.046 0.000 1.211 194 H CA -0.741 55.343 56.048 0.060 0.000 1.139 194 H CB 2.312 32.116 29.762 0.069 0.000 1.838 194 H HN 0.801 nan 8.280 nan 0.000 0.550 195 S N 0.982 116.782 115.700 0.167 0.000 2.411 195 S HA 0.100 4.570 4.470 0.001 0.000 0.294 195 S C 0.966 175.634 174.600 0.113 0.000 1.115 195 S CA -0.709 57.543 58.200 0.086 0.000 1.071 195 S CB -0.256 62.943 63.200 -0.001 0.000 0.967 195 S HN 0.628 nan 8.310 nan 0.000 0.488 196 C N 4.323 123.678 119.300 0.092 0.000 2.491 196 C HA 0.087 4.547 4.460 0.001 0.000 0.277 196 C C 1.633 176.650 174.990 0.046 0.000 1.455 196 C CA -0.055 58.999 59.018 0.060 0.000 1.758 196 C CB -1.928 25.837 27.740 0.041 0.000 1.745 196 C HN 0.864 nan 8.230 nan 0.000 0.558 200 L N 1.265 122.575 121.223 0.145 0.000 2.013 200 L HA -0.286 4.055 4.340 0.001 0.000 0.212 200 L C 2.212 179.112 176.870 0.051 0.000 1.073 200 L CA 2.402 57.269 54.840 0.045 0.000 0.753 200 L CB -0.428 41.610 42.059 -0.036 0.000 0.890 200 L HN 0.440 nan 8.230 nan 0.000 0.432 201 N N -0.262 118.472 118.700 0.057 0.000 2.173 201 N HA -0.141 4.600 4.740 0.001 0.000 0.184 201 N C 1.557 177.178 175.510 0.185 0.000 1.025 201 N CA 1.208 54.302 53.050 0.075 0.000 0.852 201 N CB 0.213 38.732 38.487 0.053 0.000 0.998 201 N HN 0.378 nan 8.380 nan 0.000 0.427 202 G N 0.190 109.053 108.800 0.105 0.000 2.196 202 G HA2 -0.277 3.683 3.960 0.001 0.000 0.268 202 G HA3 -0.277 3.683 3.960 0.001 0.000 0.268 202 G C 0.180 174.989 174.900 -0.152 0.000 0.975 202 G CA 1.213 46.321 45.100 0.012 0.000 0.648 202 G HN 0.649 nan 8.290 nan 0.000 0.538 203 H N -0.526 118.533 119.070 -0.019 0.000 2.674 203 H HA 0.476 5.032 4.556 0.000 0.000 0.274 203 H C 1.514 176.836 175.328 -0.010 0.000 1.121 203 H CA 0.271 56.310 56.048 -0.015 0.000 1.132 203 H CB 0.563 30.317 29.762 -0.014 0.000 1.606 203 H HN 0.353 nan 8.280 nan 0.000 0.558 204 S N 1.447 117.182 115.700 0.058 0.000 3.581 204 S HA -0.187 4.283 4.470 0.001 0.000 0.354 204 S C 0.131 174.768 174.600 0.060 0.000 1.059 204 S CA 1.208 59.429 58.200 0.036 0.000 1.060 204 S CB -1.126 62.080 63.200 0.010 0.000 0.908 204 S HN 0.850 nan 8.310 nan 0.000 0.475 205 D N -1.592 118.856 120.400 0.080 0.000 2.651 205 D HA 0.410 5.050 4.640 0.001 0.000 0.280 205 D C -0.214 176.143 176.300 0.094 0.000 1.496 205 D CA -0.163 53.890 54.000 0.088 0.000 0.792 205 D CB -0.057 40.802 40.800 0.099 0.000 1.144 205 D HN 0.283 nan 8.370 nan 0.000 0.470 206 V N 0.125 120.083 119.914 0.074 0.000 2.888 206 V HA 0.518 4.639 4.120 0.001 0.000 0.309 206 V C -0.837 175.294 176.094 0.063 0.000 1.114 206 V CA -0.879 61.464 62.300 0.072 0.000 0.940 206 V CB 2.698 34.545 31.823 0.039 0.000 1.021 206 V HN 0.003 nan 8.190 nan 0.000 0.426 207 V N 3.280 123.237 119.914 0.072 0.000 2.444 207 V HA 0.979 5.099 4.120 0.001 0.000 0.294 207 V C 0.036 176.170 176.094 0.068 0.000 1.022 207 V CA 0.037 62.375 62.300 0.064 0.000 0.850 207 V CB 1.359 33.221 31.823 0.065 0.000 0.992 207 V HN 1.197 nan 8.190 nan 0.000 0.426 208 A N 3.643 126.501 122.820 0.062 0.000 2.586 208 A HA 0.974 5.294 4.320 0.001 0.000 0.291 208 A C -0.437 177.190 177.584 0.072 0.000 1.062 208 A CA -0.029 52.048 52.037 0.067 0.000 0.666 208 A CB 1.698 20.733 19.000 0.059 0.000 1.281 208 A HN 1.282 nan 8.150 nan 0.000 0.421 209 G N -1.324 107.526 108.800 0.083 0.000 2.680 209 G HA2 0.798 4.759 3.960 0.001 0.000 0.290 209 G HA3 0.798 4.759 3.960 0.001 0.000 0.290 209 G C -1.652 173.311 174.900 0.105 0.000 1.355 209 G CA -0.254 44.904 45.100 0.098 0.000 0.903 209 G HN 1.918 nan 8.290 nan 0.000 0.474 210 V N -0.577 119.414 119.914 0.129 0.000 3.048 210 V HA 0.675 4.795 4.120 0.001 0.000 0.303 210 V C -1.386 174.796 176.094 0.148 0.000 1.214 210 V CA -0.543 61.834 62.300 0.127 0.000 0.984 210 V CB 2.238 34.127 31.823 0.108 0.000 1.054 210 V HN 0.744 nan 8.190 nan 0.000 0.430 211 V N 7.181 127.173 119.914 0.130 0.000 2.483 211 V HA 0.588 4.709 4.120 0.001 0.000 0.297 211 V C -0.379 175.785 176.094 0.117 0.000 1.027 211 V CA -0.390 61.985 62.300 0.125 0.000 0.855 211 V CB 1.579 33.477 31.823 0.125 0.000 0.995 211 V HN 0.698 nan 8.190 nan 0.000 0.424 212 I N 3.927 124.565 120.570 0.114 0.000 2.404 212 I HA 0.814 4.985 4.170 0.001 0.000 0.293 212 I C 0.288 176.452 176.117 0.077 0.000 0.992 212 I CA -0.368 60.990 61.300 0.096 0.000 1.149 212 I CB 1.925 39.989 38.000 0.106 0.000 1.315 212 I HN 0.696 nan 8.210 nan 0.000 0.446 213 A N 5.061 127.923 122.820 0.071 0.000 2.374 213 A HA 0.496 4.817 4.320 0.001 0.000 0.317 213 A C 0.611 178.222 177.584 0.045 0.000 1.094 213 A CA -0.763 51.310 52.037 0.060 0.000 0.765 213 A CB 1.303 20.353 19.000 0.083 0.000 1.268 213 A HN 0.891 nan 8.150 nan 0.000 0.438 214 K N 0.573 120.991 120.400 0.030 0.000 2.228 214 K HA -0.021 4.299 4.320 0.001 0.000 0.202 214 K C -0.145 176.469 176.600 0.025 0.000 1.051 214 K CA 1.163 57.464 56.287 0.022 0.000 0.960 214 K CB 0.142 32.648 32.500 0.010 0.000 0.743 214 K HN 0.480 nan 8.250 nan 0.000 0.458 215 D N 1.734 122.153 120.400 0.032 0.000 2.317 215 D HA 0.144 4.784 4.640 0.001 0.000 0.234 215 D C -1.662 174.665 176.300 0.045 0.000 1.112 215 D CA -2.877 51.144 54.000 0.034 0.000 0.840 215 D CB 1.740 42.562 40.800 0.037 0.000 1.078 215 D HN -0.072 nan 8.370 nan 0.000 0.486 216 P HA -0.135 nan 4.420 nan 0.000 0.219 216 P C 0.526 177.853 177.300 0.045 0.000 1.146 216 P CA 0.803 63.925 63.100 0.037 0.000 0.808 216 P CB 0.595 32.310 31.700 0.025 0.000 0.779 217 D N -0.513 119.913 120.400 0.043 0.000 2.178 217 D HA -0.074 4.566 4.640 0.001 0.000 0.202 217 D C 2.050 178.392 176.300 0.069 0.000 0.974 217 D CA 0.735 54.761 54.000 0.044 0.000 0.841 217 D CB -0.584 40.236 40.800 0.033 0.000 0.953 217 D HN 0.028 nan 8.370 nan 0.000 0.478 218 V N 0.428 120.395 119.914 0.090 0.000 2.548 218 V HA -0.149 3.971 4.120 0.001 0.000 0.249 218 V C 2.562 178.735 176.094 0.132 0.000 1.055 218 V CA 0.718 63.100 62.300 0.136 0.000 1.065 218 V CB -0.203 31.727 31.823 0.177 0.000 0.681 218 V HN 0.051 nan 8.190 nan 0.000 0.462 219 V N 0.141 120.118 119.914 0.105 0.000 2.343 219 V HA -0.282 3.838 4.120 0.001 0.000 0.247 219 V C 2.580 178.741 176.094 0.112 0.000 1.051 219 V CA 2.676 65.038 62.300 0.103 0.000 1.036 219 V CB -1.095 30.773 31.823 0.077 0.000 0.654 219 V HN 0.606 nan 8.190 nan 0.000 0.451 220 T N -0.741 113.871 114.554 0.097 0.000 2.708 220 T HA -0.241 4.110 4.350 0.001 0.000 0.266 220 T C 1.888 176.686 174.700 0.162 0.000 1.037 220 T CA 1.768 63.932 62.100 0.107 0.000 1.146 220 T CB -0.230 68.680 68.868 0.071 0.000 0.865 220 T HN 0.567 nan 8.240 nan 0.000 0.435 221 E N 0.461 120.752 120.200 0.152 0.000 2.077 221 E HA -0.084 4.266 4.350 0.001 0.000 0.193 221 E C 2.187 178.992 176.600 0.343 0.000 0.989 221 E CA 0.822 57.352 56.400 0.216 0.000 0.800 221 E CB -0.154 29.613 29.700 0.111 0.000 0.746 221 E HN 0.432 nan 8.360 nan 0.000 0.452 222 L N 0.177 121.538 121.223 0.230 0.000 2.093 222 L HA -0.148 4.192 4.340 0.001 0.000 0.208 222 L C 2.574 179.596 176.870 0.252 0.000 1.085 222 L CA 1.045 56.022 54.840 0.229 0.000 0.755 222 L CB -0.344 41.819 42.059 0.172 0.000 0.904 222 L HN 0.151 nan 8.230 nan 0.000 0.435 223 A N -0.808 122.138 122.820 0.210 0.000 1.898 223 A HA -0.265 4.055 4.320 0.001 0.000 0.216 223 A C 2.012 179.697 177.584 0.168 0.000 1.181 223 A CA 1.349 53.483 52.037 0.162 0.000 0.620 223 A CB -1.019 18.055 19.000 0.124 0.000 0.819 223 A HN 0.604 nan 8.150 nan 0.000 0.442 224 W N -0.688 120.637 121.300 0.042 0.000 2.355 224 W HA -0.199 4.461 4.660 0.001 0.000 0.309 224 W C 1.861 178.318 176.519 -0.102 0.000 1.206 224 W CA 1.897 59.205 57.345 -0.062 0.000 1.284 224 W CB -0.373 29.008 29.460 -0.132 0.000 1.145 224 W HN 0.444 nan 8.180 nan 0.000 0.502 225 W N -0.039 121.428 121.300 0.278 0.000 2.402 225 W HA -0.045 4.615 4.660 0.000 0.000 0.286 225 W C 2.578 179.079 176.519 -0.030 0.000 1.221 225 W CA 2.101 59.523 57.345 0.128 0.000 1.257 225 W CB -1.011 28.553 29.460 0.173 0.000 1.120 225 W HN -0.043 nan 8.180 nan 0.000 0.551 226 A N 0.255 123.196 122.820 0.201 0.000 1.933 226 A HA -0.276 4.044 4.320 0.001 0.000 0.218 226 A C 1.750 179.350 177.584 0.026 0.000 1.175 226 A CA 2.151 54.263 52.037 0.125 0.000 0.628 226 A CB -1.032 18.040 19.000 0.120 0.000 0.814 226 A HN 0.424 nan 8.150 nan 0.000 0.444 227 N N 0.078 118.730 118.700 -0.080 0.000 2.216 227 N HA -0.152 4.588 4.740 0.001 0.000 0.183 227 N C 1.683 177.039 175.510 -0.256 0.000 1.017 227 N CA 1.682 54.642 53.050 -0.150 0.000 0.861 227 N CB -0.472 37.885 38.487 -0.216 0.000 0.986 227 N HN 0.626 nan 8.380 nan 0.000 0.428 228 N N 0.221 118.637 118.700 -0.472 0.000 2.058 228 N HA -0.150 4.590 4.740 0.001 0.000 0.191 228 N C 1.578 176.967 175.510 -0.202 0.000 1.037 228 N CA 1.700 54.408 53.050 -0.569 0.000 0.848 228 N CB -0.114 37.725 38.487 -1.081 0.000 1.021 228 N HN 0.527 nan 8.380 nan 0.000 0.422 229 I N -3.227 117.330 120.570 -0.021 0.000 3.793 229 I HA 0.373 4.543 4.170 0.001 0.000 0.315 229 I C 0.804 176.970 176.117 0.081 0.000 1.275 229 I CA 0.256 61.611 61.300 0.092 0.000 1.214 229 I CB 0.083 38.217 38.000 0.222 0.000 1.018 229 I HN 0.083 nan 8.210 nan 0.000 0.439 230 G N 2.482 111.305 108.800 0.039 0.000 2.246 230 G HA2 -0.240 3.720 3.960 0.001 0.000 0.273 230 G HA3 -0.240 3.720 3.960 0.001 0.000 0.273 230 G C 0.493 175.443 174.900 0.083 0.000 1.055 230 G CA 0.395 45.528 45.100 0.055 0.000 0.851 230 G HN 0.945 nan 8.290 nan 0.000 0.500 231 V N -1.945 118.029 119.914 0.100 0.000 3.271 231 V HA 0.488 4.609 4.120 0.001 0.000 0.327 231 V C 1.200 177.355 176.094 0.101 0.000 1.389 231 V CA 0.561 62.928 62.300 0.113 0.000 1.156 231 V CB -0.546 31.368 31.823 0.151 0.000 1.103 231 V HN 0.968 nan 8.190 nan 0.000 0.453 232 T N -0.433 114.173 114.554 0.088 0.000 2.930 232 T HA 0.526 4.876 4.350 0.001 0.000 0.306 232 T C 0.766 175.515 174.700 0.082 0.000 1.045 232 T CA 0.393 62.544 62.100 0.084 0.000 1.134 232 T CB 1.086 69.999 68.868 0.075 0.000 0.961 232 T HN 0.727 nan 8.240 nan 0.000 0.545 233 G N 0.883 109.733 108.800 0.083 0.000 2.606 233 G HA2 0.523 4.484 3.960 0.001 0.000 0.252 233 G HA3 0.523 4.484 3.960 0.001 0.000 0.252 233 G C 0.436 175.386 174.900 0.083 0.000 1.206 233 G CA -0.596 44.553 45.100 0.082 0.000 0.861 233 G HN 1.042 nan 8.290 nan 0.000 0.561 234 G N -1.354 107.502 108.800 0.093 0.000 2.507 234 G HA2 0.517 4.477 3.960 0.001 0.000 0.271 234 G HA3 0.517 4.477 3.960 0.001 0.000 0.271 234 G C 1.097 176.070 174.900 0.122 0.000 1.189 234 G CA 0.476 45.639 45.100 0.105 0.000 0.859 234 G HN 0.953 nan 8.290 nan 0.000 0.542 235 A N 1.134 124.031 122.820 0.129 0.000 1.877 235 A HA -0.018 4.302 4.320 0.001 0.000 0.216 235 A C 2.014 179.715 177.584 0.195 0.000 1.186 235 A CA 1.695 53.819 52.037 0.145 0.000 0.620 235 A CB -0.574 18.504 19.000 0.130 0.000 0.822 235 A HN 0.749 nan 8.150 nan 0.000 0.443 236 F N 1.127 121.115 119.950 0.064 0.000 2.102 236 F HA -0.164 4.363 4.527 0.001 0.000 0.298 236 F C 1.942 177.813 175.800 0.118 0.000 1.105 236 F CA 2.040 60.088 58.000 0.081 0.000 1.239 236 F CB -0.162 38.861 39.000 0.039 0.000 0.991 236 F HN 0.254 nan 8.300 nan 0.000 0.474 237 D N -0.402 120.120 120.400 0.202 0.000 2.144 237 D HA -0.161 4.479 4.640 0.001 0.000 0.199 237 D C 2.407 178.704 176.300 -0.004 0.000 0.984 237 D CA 1.585 55.632 54.000 0.078 0.000 0.834 237 D CB -0.171 40.704 40.800 0.125 0.000 0.955 237 D HN 0.280 nan 8.370 nan 0.000 0.465 238 S N -0.072 115.653 115.700 0.041 0.000 2.382 238 S HA -0.186 4.285 4.470 0.001 0.000 0.228 238 S C 1.776 176.364 174.600 -0.021 0.000 1.027 238 S CA 0.663 58.879 58.200 0.025 0.000 0.991 238 S CB -0.302 62.939 63.200 0.068 0.000 0.823 238 S HN 0.364 nan 8.310 nan 0.000 0.469 239 Y N 2.004 122.224 120.300 -0.133 0.000 2.133 239 Y HA -0.019 4.531 4.550 0.000 0.000 0.287 239 Y C 1.955 177.711 175.900 -0.240 0.000 1.134 239 Y CA 1.297 59.287 58.100 -0.182 0.000 1.133 239 Y CB -0.469 37.844 38.460 -0.244 0.000 0.987 239 Y HN 0.117 nan 8.280 nan 0.000 0.502 240 L N -0.469 120.537 121.223 -0.362 0.000 2.083 240 L HA -0.202 4.139 4.340 0.001 0.000 0.209 240 L C 2.391 179.083 176.870 -0.296 0.000 1.083 240 L CA 1.190 55.800 54.840 -0.384 0.000 0.752 240 L CB -0.624 41.233 42.059 -0.337 0.000 0.899 240 L HN 0.376 nan 8.230 nan 0.000 0.433 241 L N -0.237 120.866 121.223 -0.199 0.000 2.056 241 L HA -0.201 4.140 4.340 0.001 0.000 0.207 241 L C 2.292 179.066 176.870 -0.159 0.000 1.078 241 L CA 1.547 56.311 54.840 -0.126 0.000 0.749 241 L CB -0.529 41.492 42.059 -0.064 0.000 0.901 241 L HN 0.102 nan 8.230 nan 0.000 0.433 242 L N -0.148 120.950 121.223 -0.209 0.000 2.083 242 L HA -0.191 4.149 4.340 0.001 0.000 0.209 242 L C 2.745 179.459 176.870 -0.261 0.000 1.083 242 L CA 1.821 56.537 54.840 -0.206 0.000 0.752 242 L CB -0.748 41.184 42.059 -0.211 0.000 0.899 242 L HN 0.362 nan 8.230 nan 0.000 0.433 243 R N -0.763 119.490 120.500 -0.412 0.000 2.081 243 R HA -0.135 4.205 4.340 0.001 0.000 0.235 243 R C 2.142 178.286 176.300 -0.259 0.000 1.131 243 R CA 1.416 57.282 56.100 -0.390 0.000 0.960 243 R CB -0.750 29.241 30.300 -0.516 0.000 0.856 243 R HN 0.549 nan 8.270 nan 0.000 0.436 244 G N 0.940 109.601 108.800 -0.232 0.000 2.422 244 G HA2 -0.213 3.748 3.960 0.001 0.000 0.218 244 G HA3 -0.213 3.748 3.960 0.001 0.000 0.218 244 G C 1.502 176.401 174.900 -0.002 0.000 1.146 244 G CA 0.284 45.327 45.100 -0.095 0.000 0.769 244 G HN 0.224 nan 8.290 nan 0.000 0.547 245 L N -0.025 121.168 121.223 -0.050 0.000 2.079 245 L HA -0.099 4.241 4.340 0.001 0.000 0.210 245 L C 3.117 179.971 176.870 -0.027 0.000 1.081 245 L CA 0.720 55.540 54.840 -0.034 0.000 0.752 245 L CB -0.265 41.760 42.059 -0.057 0.000 0.896 245 L HN 0.117 nan 8.230 nan 0.000 0.433 246 R N -0.153 120.318 120.500 -0.048 0.000 2.154 246 R HA -0.169 4.171 4.340 0.001 0.000 0.248 246 R C 1.833 178.128 176.300 -0.007 0.000 1.155 246 R CA 1.851 57.929 56.100 -0.036 0.000 0.979 246 R CB -1.608 28.659 30.300 -0.055 0.000 0.869 246 R HN 0.508 nan 8.270 nan 0.000 0.452 247 T N -2.492 112.075 114.554 0.020 0.000 3.174 247 T HA 0.181 4.532 4.350 0.001 0.000 0.269 247 T C 1.494 176.217 174.700 0.038 0.000 1.017 247 T CA -0.343 61.780 62.100 0.038 0.000 0.899 247 T CB 0.034 68.947 68.868 0.075 0.000 1.077 247 T HN -0.011 nan 8.240 nan 0.000 0.552 248 L N 1.869 123.108 121.223 0.027 0.000 1.990 248 L HA -0.053 4.287 4.340 0.001 0.000 0.213 248 L C 2.359 179.232 176.870 0.004 0.000 1.072 248 L CA 1.796 56.649 54.840 0.021 0.000 0.755 248 L CB -0.823 41.237 42.059 0.002 0.000 0.889 248 L HN 0.226 nan 8.230 nan 0.000 0.432 249 V N 0.763 120.674 119.914 -0.004 0.000 2.237 249 V HA -0.182 3.938 4.120 0.001 0.000 0.245 249 V C -0.112 175.978 176.094 -0.006 0.000 1.046 249 V CA 2.295 64.588 62.300 -0.011 0.000 1.007 249 V CB -2.307 29.510 31.823 -0.011 0.000 0.638 249 V HN 0.421 nan 8.190 nan 0.000 0.445 250 P HA -0.147 nan 4.420 nan 0.000 0.218 250 P C 1.602 178.906 177.300 0.007 0.000 1.149 250 P CA 1.416 64.519 63.100 0.005 0.000 0.817 250 P CB -0.134 31.570 31.700 0.008 0.000 0.785 251 R N -0.923 119.584 120.500 0.012 0.000 2.070 251 R HA -0.020 4.320 4.340 0.001 0.000 0.233 251 R C 2.463 178.774 176.300 0.019 0.000 1.137 251 R CA 1.414 57.524 56.100 0.018 0.000 0.945 251 R CB -0.632 29.686 30.300 0.029 0.000 0.845 251 R HN 0.139 nan 8.270 nan 0.000 0.430 252 M N 0.749 120.346 119.600 -0.006 0.000 2.117 252 M HA -0.148 4.332 4.480 0.001 0.000 0.262 252 M C 2.139 178.422 176.300 -0.027 0.000 1.065 252 M CA 1.395 56.661 55.300 -0.056 0.000 1.114 252 M CB -0.940 31.592 32.600 -0.115 0.000 1.361 252 M HN 0.149 nan 8.290 nan 0.000 0.408 253 E N 0.703 120.895 120.200 -0.013 0.000 2.051 253 E HA -0.197 4.154 4.350 0.001 0.000 0.192 253 E C 2.068 178.678 176.600 0.016 0.000 0.991 253 E CA 1.249 57.650 56.400 0.001 0.000 0.799 253 E CB -0.274 29.427 29.700 0.000 0.000 0.748 253 E HN 0.354 nan 8.360 nan 0.000 0.449 254 L N 0.875 122.107 121.223 0.015 0.000 2.072 254 L HA 0.025 4.365 4.340 0.001 0.000 0.205 254 L C 2.383 179.272 176.870 0.032 0.000 1.079 254 L CA 2.150 57.003 54.840 0.020 0.000 0.752 254 L CB -1.056 41.010 42.059 0.012 0.000 0.906 254 L HN 0.115 nan 8.230 nan 0.000 0.436 255 A N -0.931 121.913 122.820 0.040 0.000 1.908 255 A HA -0.306 4.015 4.320 0.001 0.000 0.218 255 A C 2.329 179.961 177.584 0.079 0.000 1.181 255 A CA 1.958 54.036 52.037 0.068 0.000 0.627 255 A CB -0.738 18.325 19.000 0.105 0.000 0.818 255 A HN 0.649 nan 8.150 nan 0.000 0.445 256 Q N -0.721 119.118 119.800 0.066 0.000 2.050 256 Q HA -0.228 4.112 4.340 0.001 0.000 0.202 256 Q C 2.319 178.377 176.000 0.096 0.000 0.980 256 Q CA 1.847 57.708 55.803 0.097 0.000 0.840 256 Q CB -0.140 28.643 28.738 0.076 0.000 0.898 256 Q HN 0.645 nan 8.270 nan 0.000 0.424 257 R N 0.031 120.571 120.500 0.067 0.000 2.091 257 R HA -0.152 4.189 4.340 0.001 0.000 0.238 257 R C 1.871 178.201 176.300 0.051 0.000 1.136 257 R CA 1.876 58.010 56.100 0.057 0.000 0.959 257 R CB -0.056 30.267 30.300 0.040 0.000 0.856 257 R HN 0.327 nan 8.270 nan 0.000 0.437 258 N N 0.239 118.970 118.700 0.051 0.000 2.142 258 N HA -0.107 4.634 4.740 0.001 0.000 0.186 258 N C 1.533 177.082 175.510 0.064 0.000 1.023 258 N CA 1.474 54.555 53.050 0.052 0.000 0.852 258 N CB -0.413 38.105 38.487 0.050 0.000 0.998 258 N HN 0.333 nan 8.380 nan 0.000 0.424 259 A N 1.363 124.228 122.820 0.075 0.000 1.908 259 A HA -0.172 4.149 4.320 0.001 0.000 0.218 259 A C 2.104 179.657 177.584 -0.052 0.000 1.181 259 A CA 1.247 53.318 52.037 0.055 0.000 0.627 259 A CB -0.405 18.667 19.000 0.120 0.000 0.818 259 A HN 0.215 nan 8.150 nan 0.000 0.445 260 Q N -0.600 119.184 119.800 -0.027 0.000 2.119 260 Q HA -0.091 4.249 4.340 0.001 0.000 0.201 260 Q C 2.403 178.391 176.000 -0.020 0.000 0.972 260 Q CA 1.556 57.328 55.803 -0.051 0.000 0.847 260 Q CB -0.696 28.065 28.738 0.039 0.000 0.903 260 Q HN 0.675 nan 8.270 nan 0.000 0.433 261 A N 0.763 123.594 122.820 0.018 0.000 1.930 261 A HA -0.101 4.220 4.320 0.001 0.000 0.217 261 A C 2.153 179.777 177.584 0.068 0.000 1.175 261 A CA 0.843 52.902 52.037 0.038 0.000 0.627 261 A CB -0.527 18.495 19.000 0.036 0.000 0.815 261 A HN 0.281 nan 8.150 nan 0.000 0.443 262 I N -0.600 120.013 120.570 0.072 0.000 2.252 262 I HA -0.184 3.986 4.170 0.001 0.000 0.245 262 I C 2.334 178.508 176.117 0.094 0.000 1.102 262 I CA 0.882 62.260 61.300 0.131 0.000 1.385 262 I CB -0.275 37.813 38.000 0.147 0.000 1.064 262 I HN 0.143 nan 8.210 nan 0.000 0.414 263 V N 1.017 120.922 119.914 -0.016 0.000 2.255 263 V HA -0.340 3.781 4.120 0.001 0.000 0.247 263 V C 2.525 178.583 176.094 -0.060 0.000 1.051 263 V CA 2.075 64.327 62.300 -0.080 0.000 1.018 263 V CB -0.657 31.041 31.823 -0.209 0.000 0.641 263 V HN 0.368 nan 8.190 nan 0.000 0.445 264 K N -0.814 119.568 120.400 -0.031 0.000 2.044 264 K HA -0.273 4.047 4.320 0.001 0.000 0.210 264 K C 2.189 178.785 176.600 -0.007 0.000 1.049 264 K CA 2.311 58.586 56.287 -0.019 0.000 0.927 264 K CB -0.481 32.026 32.500 0.011 0.000 0.713 264 K HN 0.617 nan 8.250 nan 0.000 0.443 265 Y N 0.651 120.913 120.300 -0.064 0.000 2.163 265 Y HA -0.153 4.398 4.550 0.001 0.000 0.288 265 Y C 1.559 177.388 175.900 -0.119 0.000 1.136 265 Y CA 1.512 59.572 58.100 -0.066 0.000 1.147 265 Y CB -0.060 38.386 38.460 -0.023 0.000 0.987 265 Y HN -0.008 nan 8.280 nan 0.000 0.509 266 L N 0.376 121.400 121.223 -0.332 0.000 2.191 266 L HA -0.224 4.116 4.340 0.001 0.000 0.212 266 L C 2.254 178.858 176.870 -0.443 0.000 1.103 266 L CA 1.229 55.760 54.840 -0.515 0.000 0.769 266 L CB -0.520 41.332 42.059 -0.346 0.000 0.908 266 L HN 0.332 nan 8.230 nan 0.000 0.438 267 Q N -0.743 118.880 119.800 -0.296 0.000 2.541 267 Q HA -0.131 4.209 4.340 0.001 0.000 0.215 267 Q C 1.725 177.566 176.000 -0.264 0.000 0.977 267 Q CA 1.469 57.130 55.803 -0.235 0.000 0.934 267 Q CB 0.067 28.709 28.738 -0.160 0.000 0.988 267 Q HN 0.560 nan 8.270 nan 0.000 0.521 268 T N -3.565 110.768 114.554 -0.369 0.000 3.044 268 T HA 0.130 4.480 4.350 0.001 0.000 0.260 268 T C 0.442 174.882 174.700 -0.434 0.000 1.019 268 T CA -0.409 61.489 62.100 -0.337 0.000 0.921 268 T CB 0.485 69.187 68.868 -0.277 0.000 1.053 268 T HN -0.143 nan 8.240 nan 0.000 0.533 269 Q N 2.728 122.169 119.800 -0.597 0.000 2.349 269 Q HA 0.315 4.655 4.340 0.001 0.000 0.254 269 Q C -1.709 174.006 176.000 -0.475 0.000 0.980 269 Q CA -2.851 52.529 55.803 -0.704 0.000 0.924 269 Q CB 1.847 29.837 28.738 -1.247 0.000 1.209 269 Q HN 0.230 nan 8.270 nan 0.000 0.445 270 P HA -0.151 nan 4.420 nan 0.000 0.219 270 P C 0.869 178.061 177.300 -0.180 0.000 1.146 270 P CA 0.976 63.952 63.100 -0.207 0.000 0.808 270 P CB 0.433 32.048 31.700 -0.142 0.000 0.779 271 L N -1.079 120.002 121.223 -0.236 0.000 2.478 271 L HA 0.016 4.356 4.340 0.001 0.000 0.223 271 L C 0.895 177.737 176.870 -0.046 0.000 1.140 271 L CA 0.267 55.052 54.840 -0.091 0.000 0.842 271 L CB -0.128 41.967 42.059 0.060 0.000 0.953 271 L HN -0.262 nan 8.230 nan 0.000 0.452 272 V N 1.859 121.666 119.914 -0.178 0.000 2.356 272 V HA -0.004 4.116 4.120 0.001 0.000 0.258 272 V C 1.351 177.423 176.094 -0.036 0.000 1.065 272 V CA -0.118 62.149 62.300 -0.055 0.000 0.935 272 V CB 0.734 32.416 31.823 -0.233 0.000 1.061 272 V HN 0.357 nan 8.190 nan 0.000 0.484 273 K N 3.487 123.904 120.400 0.029 0.000 2.400 273 K HA 0.113 4.433 4.320 0.001 0.000 0.194 273 K C 0.413 177.003 176.600 -0.017 0.000 1.033 273 K CA 0.294 56.578 56.287 -0.004 0.000 1.021 273 K CB 0.503 33.009 32.500 0.009 0.000 0.808 273 K HN 0.411 nan 8.250 nan 0.000 0.505 274 K N 0.458 120.863 120.400 0.009 0.000 2.569 274 K HA 0.333 4.653 4.320 0.001 0.000 0.259 274 K C -2.307 174.247 176.600 -0.077 0.000 0.932 274 K CA -0.572 55.661 56.287 -0.091 0.000 0.833 274 K CB 1.495 33.959 32.500 -0.060 0.000 1.340 274 K HN 0.085 nan 8.250 nan 0.000 0.429 275 L N 3.871 124.929 121.223 -0.274 0.000 2.362 275 L HA 0.665 5.005 4.340 0.001 0.000 0.271 275 L C -1.848 174.804 176.870 -0.364 0.000 1.002 275 L CA -0.328 54.434 54.840 -0.130 0.000 0.818 275 L CB 1.450 43.461 42.059 -0.079 0.000 1.298 275 L HN 0.679 nan 8.230 nan 0.000 0.420 276 Y N 3.972 124.359 120.300 0.145 0.000 2.373 276 Y HA 0.638 5.188 4.550 0.000 0.000 0.336 276 Y C -0.477 175.559 175.900 0.226 0.000 0.979 276 Y CA -0.617 57.569 58.100 0.143 0.000 1.080 276 Y CB 1.410 39.944 38.460 0.123 0.000 1.190 276 Y HN 0.582 nan 8.280 nan 0.000 0.446 277 H N 3.757 122.940 119.070 0.188 0.000 3.140 277 H HA 0.159 4.715 4.556 0.001 0.000 0.336 277 H C -2.723 172.658 175.328 0.088 0.000 1.142 277 H CA -1.820 54.315 56.048 0.145 0.000 1.308 277 H CB 3.181 32.996 29.762 0.088 0.000 1.970 277 H HN 0.291 nan 8.280 nan 0.000 0.521 278 P HA -0.162 nan 4.420 nan 0.000 0.221 278 P C 1.325 178.446 177.300 -0.298 0.000 1.145 278 P CA 1.912 64.956 63.100 -0.093 0.000 0.795 278 P CB 0.172 31.916 31.700 0.073 0.000 0.775 279 S N -1.596 113.752 115.700 -0.588 0.000 2.489 279 S HA -0.011 4.460 4.470 0.001 0.000 0.228 279 S C 0.808 175.076 174.600 -0.553 0.000 0.995 279 S CA 0.150 57.648 58.200 -1.170 0.000 0.934 279 S CB -1.151 61.758 63.200 -0.485 0.000 0.771 279 S HN 0.043 nan 8.310 nan 0.000 0.522 280 L N 2.511 123.575 121.223 -0.265 0.000 2.369 280 L HA 0.249 4.589 4.340 0.001 0.000 0.279 280 L C -1.449 175.143 176.870 -0.463 0.000 1.108 280 L CA -1.900 52.774 54.840 -0.277 0.000 0.852 280 L CB 0.718 42.705 42.059 -0.120 0.000 1.169 280 L HN 0.045 nan 8.230 nan 0.000 0.452 281 P HA -0.253 nan 4.420 nan 0.000 0.218 281 P C 0.934 178.083 177.300 -0.251 0.000 1.152 281 P CA 1.363 64.112 63.100 -0.585 0.000 0.857 281 P CB 0.109 31.620 31.700 -0.314 0.000 0.787 282 E N -2.044 118.057 120.200 -0.166 0.000 2.479 282 E HA -0.006 4.345 4.350 0.001 0.000 0.193 282 E C 0.466 177.050 176.600 -0.027 0.000 1.049 282 E CA -0.032 56.323 56.400 -0.076 0.000 0.870 282 E CB -1.005 28.645 29.700 -0.084 0.000 0.944 282 E HN 0.300 nan 8.360 nan 0.000 0.492 283 N N 2.449 121.137 118.700 -0.019 0.000 2.483 283 N HA -0.061 4.679 4.740 0.001 0.000 0.264 283 N C -0.294 175.284 175.510 0.113 0.000 1.197 283 N CA 0.061 53.150 53.050 0.064 0.000 0.927 283 N CB 0.671 39.207 38.487 0.081 0.000 1.065 283 N HN 0.193 nan 8.380 nan 0.000 0.461 284 Q N 2.230 122.106 119.800 0.127 0.000 2.264 284 Q HA 0.025 4.366 4.340 0.001 0.000 0.296 284 Q C 0.755 176.826 176.000 0.119 0.000 1.103 284 Q CA 1.075 56.948 55.803 0.117 0.000 0.967 284 Q CB -0.178 28.632 28.738 0.121 0.000 1.090 284 Q HN 0.858 nan 8.270 nan 0.000 0.379 285 G N 3.244 112.110 108.800 0.110 0.000 2.141 285 G HA2 -0.342 3.618 3.960 0.001 0.000 0.231 285 G HA3 -0.342 3.618 3.960 0.001 0.000 0.231 285 G C 0.266 175.234 174.900 0.112 0.000 0.984 285 G CA 0.438 45.596 45.100 0.098 0.000 0.660 285 G HN 0.966 nan 8.290 nan 0.000 0.525 286 H N 0.549 119.654 119.070 0.059 0.000 2.353 286 H HA -0.078 4.479 4.556 0.000 0.000 0.298 286 H C 2.263 177.657 175.328 0.109 0.000 1.103 286 H CA 2.380 58.466 56.048 0.064 0.000 1.293 286 H CB 0.131 29.893 29.762 0.001 0.000 1.372 286 H HN 0.402 nan 8.280 nan 0.000 0.501 287 E N 0.655 120.818 120.200 -0.062 0.000 2.085 287 E HA -0.153 4.197 4.350 0.001 0.000 0.194 287 E C 2.375 178.925 176.600 -0.084 0.000 0.994 287 E CA 1.560 57.903 56.400 -0.095 0.000 0.801 287 E CB -0.205 29.506 29.700 0.019 0.000 0.743 287 E HN 0.679 nan 8.360 nan 0.000 0.453 288 I N 0.939 121.492 120.570 -0.028 0.000 2.179 288 I HA -0.261 3.909 4.170 0.001 0.000 0.242 288 I C 2.711 178.820 176.117 -0.014 0.000 1.088 288 I CA 1.104 62.397 61.300 -0.011 0.000 1.357 288 I CB -0.472 37.538 38.000 0.016 0.000 1.051 288 I HN 0.074 nan 8.210 nan 0.000 0.409 289 A N 0.948 123.775 122.820 0.013 0.000 1.865 289 A HA -0.244 4.076 4.320 0.001 0.000 0.217 289 A C 2.549 180.140 177.584 0.012 0.000 1.191 289 A CA 2.194 54.274 52.037 0.070 0.000 0.623 289 A CB -1.060 18.074 19.000 0.223 0.000 0.826 289 A HN 0.444 nan 8.150 nan 0.000 0.444 290 A N -0.504 122.322 122.820 0.009 0.000 1.978 290 A HA -0.178 4.143 4.320 0.001 0.000 0.220 290 A C 2.226 179.748 177.584 -0.103 0.000 1.170 290 A CA 1.965 53.968 52.037 -0.057 0.000 0.636 290 A CB -0.433 18.543 19.000 -0.040 0.000 0.810 290 A HN 0.645 nan 8.150 nan 0.000 0.448 291 R N -0.165 120.291 120.500 -0.073 0.000 2.080 291 R HA -0.058 4.282 4.340 0.001 0.000 0.222 291 R C 2.201 178.467 176.300 -0.057 0.000 1.107 291 R CA 1.370 57.436 56.100 -0.056 0.000 0.980 291 R CB -0.274 30.003 30.300 -0.039 0.000 0.879 291 R HN 0.714 nan 8.270 nan 0.000 0.439 292 Q N -0.239 119.530 119.800 -0.052 0.000 2.384 292 Q HA 0.108 4.448 4.340 0.001 0.000 0.207 292 Q C -0.216 175.750 176.000 -0.056 0.000 0.904 292 Q CA -0.085 55.693 55.803 -0.042 0.000 0.933 292 Q CB 0.547 29.273 28.738 -0.021 0.000 1.077 292 Q HN 0.323 nan 8.270 nan 0.000 0.522 293 Q N 0.527 120.270 119.800 -0.094 0.000 2.226 293 Q HA 0.319 4.659 4.340 0.001 0.000 0.256 293 Q C -0.133 175.764 176.000 -0.172 0.000 0.962 293 Q CA -0.498 55.234 55.803 -0.120 0.000 0.887 293 Q CB 1.702 30.358 28.738 -0.136 0.000 1.282 293 Q HN 0.063 nan 8.270 nan 0.000 0.449 294 K N 0.028 120.343 120.400 -0.141 0.000 2.393 294 K HA 0.209 4.529 4.320 0.001 0.000 0.193 294 K C 0.254 176.743 176.600 -0.184 0.000 1.026 294 K CA 0.142 56.346 56.287 -0.138 0.000 1.064 294 K CB 0.724 33.174 32.500 -0.083 0.000 0.833 294 K HN 0.676 nan 8.250 nan 0.000 0.521 295 G N -0.505 108.153 108.800 -0.237 0.000 2.632 295 G HA2 0.306 4.266 3.960 0.001 0.000 0.292 295 G HA3 0.306 4.266 3.960 0.001 0.000 0.292 295 G C -0.674 174.066 174.900 -0.266 0.000 1.465 295 G CA -0.819 44.132 45.100 -0.248 0.000 0.824 295 G HN -0.008 nan 8.290 nan 0.000 0.509 296 F N 1.037 121.013 119.950 0.043 0.000 2.710 296 F HA 0.394 4.921 4.527 0.000 0.000 0.298 296 F C 1.793 177.553 175.800 -0.066 0.000 1.137 296 F CA 1.121 59.116 58.000 -0.008 0.000 1.444 296 F CB 0.420 39.453 39.000 0.055 0.000 1.111 296 F HN 1.051 nan 8.300 nan 0.000 0.580 297 G N 0.136 109.037 108.800 0.169 0.000 2.663 297 G HA2 0.070 4.030 3.960 0.001 0.000 0.686 297 G HA3 0.070 4.030 3.960 0.001 0.000 0.686 297 G C 0.122 175.175 174.900 0.256 0.000 1.288 297 G CA -0.562 44.612 45.100 0.123 0.000 0.836 297 G HN 0.331 nan 8.290 nan 0.000 0.584 298 A N 0.307 123.215 122.820 0.148 0.000 2.348 298 A HA 0.599 4.919 4.320 0.001 0.000 0.224 298 A C 1.092 178.810 177.584 0.224 0.000 1.227 298 A CA 0.853 53.010 52.037 0.199 0.000 0.885 298 A CB 0.000 19.098 19.000 0.162 0.000 0.933 298 A HN 0.656 nan 8.150 nan 0.000 0.506 299 M N 0.819 120.534 119.600 0.191 0.000 2.318 299 M HA 0.628 5.108 4.480 0.001 0.000 0.347 299 M C -0.574 175.906 176.300 0.300 0.000 1.175 299 M CA -0.741 54.644 55.300 0.142 0.000 1.075 299 M CB 0.718 33.259 32.600 -0.099 0.000 1.614 299 M HN 0.398 nan 8.290 nan 0.000 0.456 300 L N 0.466 121.865 121.223 0.293 0.000 2.568 300 L HA 0.964 5.305 4.340 0.001 0.000 0.257 300 L C -0.656 176.407 176.870 0.323 0.000 1.024 300 L CA -0.593 54.463 54.840 0.360 0.000 0.854 300 L CB 2.149 44.410 42.059 0.337 0.000 1.460 300 L HN 0.747 nan 8.230 nan 0.000 0.409 301 S N 0.157 116.081 115.700 0.374 0.000 2.607 301 S HA 0.939 5.409 4.470 0.001 0.000 0.273 301 S C -1.034 173.881 174.600 0.525 0.000 1.148 301 S CA -0.528 57.876 58.200 0.339 0.000 0.833 301 S CB 1.758 65.050 63.200 0.155 0.000 1.130 301 S HN 1.589 nan 8.310 nan 0.000 0.470 302 F N -1.308 118.776 119.950 0.223 0.000 2.678 302 F HA 0.765 5.292 4.527 0.001 0.000 0.308 302 F C -1.297 174.583 175.800 0.134 0.000 1.118 302 F CA -1.006 57.110 58.000 0.192 0.000 0.959 302 F CB 1.071 40.124 39.000 0.089 0.000 1.305 302 F HN 0.598 nan 8.300 nan 0.000 0.443 303 E N 2.704 123.031 120.200 0.213 0.000 2.134 303 E HA 0.422 4.772 4.350 0.001 0.000 0.278 303 E C -1.249 175.415 176.600 0.106 0.000 0.959 303 E CA -1.069 55.365 56.400 0.056 0.000 0.783 303 E CB 2.282 32.048 29.700 0.111 0.000 1.095 303 E HN 0.624 nan 8.360 nan 0.000 0.399 304 L N 3.184 124.393 121.223 -0.024 0.000 2.380 304 L HA 0.120 4.461 4.340 0.001 0.000 0.273 304 L C -0.200 176.690 176.870 0.034 0.000 1.138 304 L CA 0.024 54.889 54.840 0.043 0.000 0.832 304 L CB 0.677 42.662 42.059 -0.123 0.000 1.124 304 L HN 0.400 nan 8.230 nan 0.000 0.454 305 D N 3.836 124.269 120.400 0.055 0.000 2.336 305 D HA 0.558 5.199 4.640 0.001 0.000 0.249 305 D C 0.112 176.429 176.300 0.028 0.000 1.213 305 D CA 1.094 55.112 54.000 0.030 0.000 0.870 305 D CB 0.484 41.294 40.800 0.017 0.000 1.076 305 D HN 0.835 nan 8.370 nan 0.000 0.483 306 G N 3.368 112.177 108.800 0.016 0.000 2.352 306 G HA2 0.229 4.189 3.960 0.001 0.000 0.283 306 G HA3 0.229 4.189 3.960 0.001 0.000 0.283 306 G C -1.122 173.781 174.900 0.004 0.000 1.308 306 G CA -0.093 45.016 45.100 0.015 0.000 0.892 306 G HN 0.550 nan 8.290 nan 0.000 0.504 307 D N -1.374 119.028 120.400 0.002 0.000 2.607 307 D HA 0.443 5.083 4.640 0.001 0.000 0.253 307 D C 0.973 177.261 176.300 -0.020 0.000 1.171 307 D CA -0.206 53.792 54.000 -0.004 0.000 1.084 307 D CB 0.432 41.233 40.800 0.001 0.000 1.203 307 D HN 0.358 nan 8.370 nan 0.000 0.629 308 E N -1.160 119.026 120.200 -0.023 0.000 2.208 308 E HA -0.136 4.214 4.350 0.001 0.000 0.193 308 E C 1.570 178.148 176.600 -0.037 0.000 0.988 308 E CA 0.726 57.099 56.400 -0.046 0.000 0.828 308 E CB 0.226 29.907 29.700 -0.031 0.000 0.763 308 E HN 0.277 nan 8.360 nan 0.000 0.478 309 Q N -0.254 119.538 119.800 -0.014 0.000 2.187 309 Q HA -0.035 4.305 4.340 0.001 0.000 0.199 309 Q C 2.076 178.082 176.000 0.010 0.000 0.957 309 Q CA 1.118 56.919 55.803 -0.003 0.000 0.857 309 Q CB -0.358 28.382 28.738 0.004 0.000 0.929 309 Q HN 0.244 nan 8.270 nan 0.000 0.453 310 T N 1.797 116.360 114.554 0.015 0.000 2.708 310 T HA -0.135 4.215 4.350 0.001 0.000 0.266 310 T C 1.936 176.669 174.700 0.054 0.000 1.037 310 T CA 1.071 63.196 62.100 0.042 0.000 1.146 310 T CB -0.346 68.545 68.868 0.039 0.000 0.865 310 T HN 0.174 nan 8.240 nan 0.000 0.435 311 L N 0.749 121.972 121.223 -0.000 0.000 2.042 311 L HA -0.077 4.263 4.340 0.001 0.000 0.210 311 L C 2.611 179.495 176.870 0.023 0.000 1.076 311 L CA 1.714 56.540 54.840 -0.024 0.000 0.749 311 L CB -0.252 41.712 42.059 -0.159 0.000 0.893 311 L HN 0.057 nan 8.230 nan 0.000 0.432 312 R N -0.847 119.647 120.500 -0.010 0.000 2.070 312 R HA -0.128 4.212 4.340 0.001 0.000 0.233 312 R C 2.460 178.772 176.300 0.021 0.000 1.137 312 R CA 1.831 57.927 56.100 -0.007 0.000 0.945 312 R CB -0.217 30.075 30.300 -0.014 0.000 0.845 312 R HN 0.348 nan 8.270 nan 0.000 0.430 313 R N -0.742 119.782 120.500 0.040 0.000 2.091 313 R HA -0.187 4.153 4.340 0.001 0.000 0.238 313 R C 2.188 178.515 176.300 0.045 0.000 1.136 313 R CA 1.679 57.804 56.100 0.042 0.000 0.959 313 R CB -0.491 29.844 30.300 0.058 0.000 0.856 313 R HN 0.231 nan 8.270 nan 0.000 0.437 314 F N 1.628 121.542 119.950 -0.059 0.000 2.075 314 F HA -0.161 4.367 4.527 0.001 0.000 0.297 314 F C 2.044 177.777 175.800 -0.110 0.000 1.113 314 F CA 1.438 59.373 58.000 -0.109 0.000 1.218 314 F CB -0.314 38.605 39.000 -0.135 0.000 0.984 314 F HN -0.124 nan 8.300 nan 0.000 0.472 315 L N -0.002 121.214 121.223 -0.011 0.000 2.042 315 L HA -0.168 4.173 4.340 0.001 0.000 0.210 315 L C 2.803 179.592 176.870 -0.134 0.000 1.076 315 L CA 1.405 56.190 54.840 -0.092 0.000 0.749 315 L CB -1.649 40.419 42.059 0.014 0.000 0.893 315 L HN 0.364 nan 8.230 nan 0.000 0.432 316 G N -0.373 108.377 108.800 -0.083 0.000 2.462 316 G HA2 -0.212 3.749 3.960 0.001 0.000 0.220 316 G HA3 -0.212 3.749 3.960 0.001 0.000 0.220 316 G C 1.470 176.309 174.900 -0.101 0.000 1.121 316 G CA 0.733 45.791 45.100 -0.069 0.000 0.758 316 G HN 0.519 nan 8.290 nan 0.000 0.559 317 G N -0.222 108.475 108.800 -0.171 0.000 2.848 317 G HA2 0.308 4.268 3.960 0.001 0.000 0.208 317 G HA3 0.308 4.268 3.960 0.001 0.000 0.208 317 G C 0.562 175.343 174.900 -0.198 0.000 1.152 317 G CA -0.300 44.693 45.100 -0.179 0.000 0.789 317 G HN 0.380 nan 8.290 nan 0.000 0.531 318 L N 0.570 121.670 121.223 -0.206 0.000 2.360 318 L HA 0.473 4.813 4.340 0.001 0.000 0.271 318 L C 1.174 178.034 176.870 -0.016 0.000 1.057 318 L CA -0.307 54.469 54.840 -0.107 0.000 0.803 318 L CB 2.032 44.031 42.059 -0.101 0.000 1.207 318 L HN 0.129 nan 8.230 nan 0.000 0.445 319 S N 0.521 116.238 115.700 0.028 0.000 2.661 319 S HA 0.239 4.710 4.470 0.001 0.000 0.275 319 S C 0.768 175.358 174.600 -0.016 0.000 1.075 319 S CA -0.407 57.795 58.200 0.004 0.000 1.251 319 S CB 0.198 63.388 63.200 -0.017 0.000 1.167 319 S HN 0.547 nan 8.310 nan 0.000 0.648 320 L N 0.767 121.973 121.223 -0.028 0.000 2.728 320 L HA 0.554 4.894 4.340 0.001 0.000 0.238 320 L C -1.014 175.595 176.870 -0.435 0.000 1.143 320 L CA 0.111 54.821 54.840 -0.217 0.000 0.937 320 L CB 0.258 42.140 42.059 -0.295 0.000 1.225 320 L HN 0.212 nan 8.230 nan 0.000 0.507 321 F N -0.531 119.404 119.950 -0.026 0.000 2.477 321 F HA 0.313 4.840 4.527 0.001 0.000 0.335 321 F C 0.539 176.336 175.800 -0.005 0.000 1.130 321 F CA -0.578 57.419 58.000 -0.004 0.000 0.948 321 F CB 1.825 40.832 39.000 0.011 0.000 1.154 321 F HN -0.307 nan 8.300 nan 0.000 0.439 322 T N 4.774 119.405 114.554 0.128 0.000 2.780 322 T HA 0.242 4.592 4.350 0.001 0.000 0.294 322 T C -0.386 174.378 174.700 0.106 0.000 0.949 322 T CA -0.342 61.810 62.100 0.086 0.000 1.074 322 T CB 0.638 69.529 68.868 0.038 0.000 0.910 322 T HN 0.374 nan 8.240 nan 0.000 0.501 323 L N 4.850 126.125 121.223 0.086 0.000 2.515 323 L HA 0.556 4.896 4.340 0.001 0.000 0.281 323 L C -0.056 176.853 176.870 0.065 0.000 1.131 323 L CA 0.383 55.271 54.840 0.080 0.000 0.905 323 L CB -1.347 40.749 42.059 0.062 0.000 1.246 323 L HN 0.790 nan 8.230 nan 0.000 0.463 324 A N 3.793 126.654 122.820 0.069 0.000 2.608 324 A HA 0.551 4.871 4.320 0.001 0.000 0.292 324 A C -0.742 176.877 177.584 0.058 0.000 1.066 324 A CA -0.786 51.284 52.037 0.054 0.000 0.676 324 A CB 0.654 19.680 19.000 0.043 0.000 1.277 324 A HN 0.611 nan 8.150 nan 0.000 0.413 325 E N 0.287 120.517 120.200 0.050 0.000 2.376 325 E HA 0.582 4.932 4.350 0.001 0.000 0.254 325 E C 0.412 177.042 176.600 0.051 0.000 1.213 325 E CA 1.068 57.502 56.400 0.057 0.000 0.945 325 E CB 0.738 30.470 29.700 0.052 0.000 1.057 325 E HN 1.335 nan 8.360 nan 0.000 0.479 326 S N -1.505 114.233 115.700 0.063 0.000 4.024 326 S HA -0.093 4.377 4.470 0.001 0.000 0.651 326 S C -1.461 173.135 174.600 -0.007 0.000 1.390 326 S CA 0.321 58.543 58.200 0.036 0.000 1.539 326 S CB -0.732 62.477 63.200 0.015 0.000 0.334 326 S HN 0.698 nan 8.310 nan 0.000 1.574 327 L N -2.044 119.126 121.223 -0.088 0.000 3.041 327 L HA 0.830 5.170 4.340 0.001 0.000 0.278 327 L C 0.980 177.605 176.870 -0.407 0.000 1.051 327 L CA 0.010 54.728 54.840 -0.203 0.000 0.957 327 L CB 0.689 42.614 42.059 -0.223 0.000 1.538 327 L HN 2.174 nan 8.230 nan 0.000 0.393 328 G N -1.323 107.054 108.800 -0.704 0.000 2.176 328 G HA2 -0.009 3.952 3.960 0.001 0.000 0.253 328 G HA3 -0.009 3.952 3.960 0.001 0.000 0.253 328 G C 0.437 175.048 174.900 -0.481 0.000 0.979 328 G CA 0.198 44.578 45.100 -1.199 0.000 0.641 328 G HN 1.442 nan 8.290 nan 0.000 0.530 329 G N -0.671 107.967 108.800 -0.269 0.000 2.562 329 G HA2 0.588 4.549 3.960 0.001 0.000 0.275 329 G HA3 0.588 4.549 3.960 0.001 0.000 0.275 329 G C 1.410 176.225 174.900 -0.141 0.000 1.196 329 G CA 0.626 45.625 45.100 -0.169 0.000 0.908 329 G HN 1.240 nan 8.290 nan 0.000 0.524 330 V N -1.648 118.156 119.914 -0.183 0.000 2.759 330 V HA 0.026 4.146 4.120 0.001 0.000 0.256 330 V C 1.033 177.064 176.094 -0.105 0.000 1.080 330 V CA 1.594 63.802 62.300 -0.153 0.000 1.101 330 V CB -1.028 30.656 31.823 -0.231 0.000 0.698 330 V HN 0.691 nan 8.190 nan 0.000 0.477 331 E N 1.350 121.490 120.200 -0.101 0.000 2.266 331 E HA 0.304 4.654 4.350 0.001 0.000 0.277 331 E C -0.574 175.979 176.600 -0.079 0.000 1.018 331 E CA -0.394 55.951 56.400 -0.091 0.000 0.840 331 E CB 1.617 31.272 29.700 -0.076 0.000 1.082 331 E HN 0.254 nan 8.360 nan 0.000 0.395 332 S N 2.980 118.609 115.700 -0.119 0.000 2.531 332 S HA 0.290 4.761 4.470 0.001 0.000 0.279 332 S C 0.149 174.761 174.600 0.020 0.000 1.305 332 S CA -0.371 57.778 58.200 -0.085 0.000 1.058 332 S CB 0.053 63.039 63.200 -0.357 0.000 0.899 332 S HN 0.367 nan 8.310 nan 0.000 0.493 333 L N 3.486 124.797 121.223 0.146 0.000 2.333 333 L HA 0.714 5.055 4.340 0.001 0.000 0.263 333 L C -0.464 176.567 176.870 0.267 0.000 1.014 333 L CA -0.789 54.156 54.840 0.175 0.000 0.820 333 L CB 1.749 43.857 42.059 0.082 0.000 1.352 333 L HN 0.541 nan 8.230 nan 0.000 0.421 334 I N 0.916 121.620 120.570 0.224 0.000 2.730 334 I HA 0.636 4.807 4.170 0.001 0.000 0.298 334 I C -0.816 175.375 176.117 0.123 0.000 1.089 334 I CA 0.052 61.456 61.300 0.173 0.000 1.041 334 I CB 2.245 40.328 38.000 0.138 0.000 1.235 334 I HN 0.759 nan 8.210 nan 0.000 0.423 335 S N 4.775 120.537 115.700 0.103 0.000 2.556 335 S HA 0.413 4.883 4.470 0.001 0.000 0.271 335 S C -1.438 173.225 174.600 0.105 0.000 1.135 335 S CA -0.689 57.571 58.200 0.100 0.000 0.858 335 S CB 1.465 64.720 63.200 0.091 0.000 1.114 335 S HN 0.803 nan 8.310 nan 0.000 0.468 336 H N 2.332 121.403 119.070 0.002 0.000 2.623 336 H HA 0.538 5.095 4.556 0.001 0.000 0.299 336 H C 1.206 176.530 175.328 -0.006 0.000 1.052 336 H CA -0.150 55.881 56.048 -0.029 0.000 1.231 336 H CB 1.360 31.108 29.762 -0.025 0.000 1.389 336 H HN 0.892 nan 8.280 nan 0.000 0.469 337 A N 4.791 127.447 122.820 -0.273 0.000 1.917 337 A HA -0.246 4.074 4.320 0.001 0.000 0.219 337 A C 2.447 179.846 177.584 -0.309 0.000 1.182 337 A CA 1.856 53.775 52.037 -0.197 0.000 0.633 337 A CB -0.845 18.039 19.000 -0.193 0.000 0.819 337 A HN 0.814 nan 8.150 nan 0.000 0.448 338 A N -0.752 121.671 122.820 -0.662 0.000 1.908 338 A HA -0.124 4.197 4.320 0.001 0.000 0.218 338 A C 2.302 179.737 177.584 -0.248 0.000 1.181 338 A CA 2.636 54.412 52.037 -0.435 0.000 0.627 338 A CB -1.084 17.681 19.000 -0.392 0.000 0.818 338 A HN 0.934 nan 8.150 nan 0.000 0.445 339 T N -5.172 109.231 114.554 -0.252 0.000 3.054 339 T HA 0.503 4.853 4.350 0.001 0.000 0.255 339 T C 1.235 175.935 174.700 0.001 0.000 1.035 339 T CA 0.601 62.704 62.100 0.005 0.000 0.941 339 T CB 0.149 69.134 68.868 0.194 0.000 1.026 339 T HN 0.293 nan 8.240 nan 0.000 0.533 340 M N 1.383 120.960 119.600 -0.038 0.000 3.189 340 M HA 0.193 4.673 4.480 0.001 0.000 0.161 340 M C 2.622 178.902 176.300 -0.034 0.000 1.808 340 M CA 0.988 56.283 55.300 -0.007 0.000 1.610 340 M CB -0.037 32.581 32.600 0.030 0.000 0.903 340 M HN 0.201 nan 8.290 nan 0.000 0.577 341 T N -1.477 113.071 114.554 -0.010 0.000 2.720 341 T HA -0.187 4.164 4.350 0.001 0.000 0.268 341 T C 0.879 175.405 174.700 -0.290 0.000 1.037 341 T CA 1.790 63.847 62.100 -0.072 0.000 1.144 341 T CB -0.588 68.328 68.868 0.080 0.000 0.864 341 T HN 0.432 nan 8.240 nan 0.000 0.444 342 H N -0.028 118.956 119.070 -0.143 0.000 2.475 342 H HA 0.758 5.314 4.556 0.001 0.000 0.276 342 H C 1.777 177.012 175.328 -0.155 0.000 1.126 342 H CA -0.160 55.788 56.048 -0.166 0.000 1.023 342 H CB -0.014 29.639 29.762 -0.181 0.000 1.669 342 H HN 0.457 nan 8.280 nan 0.000 0.573 343 A N 0.427 123.208 122.820 -0.065 0.000 1.972 343 A HA -0.068 4.253 4.320 0.001 0.000 0.219 343 A C 2.354 179.897 177.584 -0.069 0.000 1.169 343 A CA 1.480 53.480 52.037 -0.062 0.000 0.635 343 A CB -0.713 18.257 19.000 -0.050 0.000 0.810 343 A HN 0.492 nan 8.150 nan 0.000 0.446 344 G N -1.412 107.329 108.800 -0.098 0.000 3.279 344 G HA2 0.366 4.326 3.960 0.001 0.000 0.230 344 G HA3 0.366 4.326 3.960 0.001 0.000 0.230 344 G C 0.192 175.023 174.900 -0.115 0.000 1.230 344 G CA -0.194 44.845 45.100 -0.101 0.000 0.891 344 G HN 0.404 nan 8.290 nan 0.000 0.518 345 M N 1.577 121.116 119.600 -0.101 0.000 2.190 345 M HA 0.577 5.057 4.480 0.001 0.000 0.312 345 M C 0.206 176.458 176.300 -0.080 0.000 0.990 345 M CA -0.675 54.559 55.300 -0.109 0.000 0.927 345 M CB 1.910 34.453 32.600 -0.093 0.000 1.571 345 M HN 0.111 nan 8.290 nan 0.000 0.427 346 A N 6.627 129.401 122.820 -0.076 0.000 2.561 346 A HA 0.194 4.515 4.320 0.001 0.000 0.234 346 A C -1.738 175.814 177.584 -0.054 0.000 1.055 346 A CA -0.826 51.178 52.037 -0.055 0.000 0.756 346 A CB -0.569 18.403 19.000 -0.047 0.000 0.986 346 A HN 0.692 nan 8.150 nan 0.000 0.505 347 P HA -0.199 nan 4.420 nan 0.000 0.216 347 P C 0.806 178.081 177.300 -0.041 0.000 1.150 347 P CA 1.679 64.754 63.100 -0.041 0.000 0.843 347 P CB 0.154 31.838 31.700 -0.027 0.000 0.787 348 E N 0.189 120.367 120.200 -0.035 0.000 2.077 348 E HA -0.131 4.220 4.350 0.001 0.000 0.193 348 E C 2.293 178.869 176.600 -0.040 0.000 0.989 348 E CA 1.684 58.065 56.400 -0.031 0.000 0.800 348 E CB -1.246 28.440 29.700 -0.024 0.000 0.746 348 E HN 0.212 nan 8.360 nan 0.000 0.452 349 A N 1.028 123.816 122.820 -0.053 0.000 1.873 349 A HA -0.179 4.142 4.320 0.001 0.000 0.215 349 A C 2.063 179.599 177.584 -0.081 0.000 1.186 349 A CA 1.486 53.482 52.037 -0.069 0.000 0.616 349 A CB -0.364 18.579 19.000 -0.094 0.000 0.823 349 A HN 0.070 nan 8.150 nan 0.000 0.442 350 R N -0.508 119.940 120.500 -0.087 0.000 2.096 350 R HA -0.114 4.226 4.340 0.001 0.000 0.235 350 R C 2.469 178.711 176.300 -0.096 0.000 1.127 350 R CA 1.219 57.253 56.100 -0.110 0.000 0.968 350 R CB -0.494 29.740 30.300 -0.109 0.000 0.861 350 R HN 0.529 nan 8.270 nan 0.000 0.440 351 A N 1.377 124.158 122.820 -0.066 0.000 1.877 351 A HA -0.086 4.234 4.320 0.001 0.000 0.216 351 A C 2.381 179.942 177.584 -0.038 0.000 1.186 351 A CA 1.631 53.640 52.037 -0.047 0.000 0.620 351 A CB -0.609 18.372 19.000 -0.031 0.000 0.822 351 A HN 0.382 nan 8.150 nan 0.000 0.443 352 A N -0.478 122.322 122.820 -0.034 0.000 2.070 352 A HA 0.238 4.558 4.320 0.001 0.000 0.220 352 A C 2.189 179.762 177.584 -0.018 0.000 1.159 352 A CA 1.717 53.743 52.037 -0.019 0.000 0.656 352 A CB -0.661 18.330 19.000 -0.014 0.000 0.800 352 A HN 1.078 nan 8.150 nan 0.000 0.453 353 A N -1.752 121.038 122.820 -0.050 0.000 2.251 353 A HA 0.420 4.740 4.320 0.001 0.000 0.209 353 A C 1.743 179.278 177.584 -0.082 0.000 1.187 353 A CA 1.099 53.095 52.037 -0.069 0.000 0.823 353 A CB -0.902 18.022 19.000 -0.126 0.000 0.846 353 A HN 1.824 nan 8.150 nan 0.000 0.486 354 G N -0.655 108.108 108.800 -0.063 0.000 2.143 354 G HA2 -0.229 3.732 3.960 0.001 0.000 0.248 354 G HA3 -0.229 3.732 3.960 0.001 0.000 0.248 354 G C 0.069 174.899 174.900 -0.116 0.000 0.991 354 G CA 0.351 45.419 45.100 -0.054 0.000 0.689 354 G HN 0.518 nan 8.290 nan 0.000 0.522 355 I N 2.151 122.627 120.570 -0.155 0.000 2.287 355 I HA 0.313 4.483 4.170 0.001 0.000 0.290 355 I C 1.043 177.072 176.117 -0.147 0.000 1.069 355 I CA -0.314 60.856 61.300 -0.218 0.000 1.237 355 I CB 1.241 39.051 38.000 -0.317 0.000 1.418 355 I HN 0.200 nan 8.210 nan 0.000 0.481 356 S N 4.435 120.071 115.700 -0.107 0.000 2.572 356 S HA 0.047 4.518 4.470 0.001 0.000 0.279 356 S C 1.289 175.859 174.600 -0.051 0.000 1.341 356 S CA -0.325 57.844 58.200 -0.052 0.000 1.043 356 S CB 0.794 63.988 63.200 -0.009 0.000 0.887 356 S HN 0.516 nan 8.310 nan 0.000 0.516 357 E N 2.006 122.201 120.200 -0.008 0.000 2.472 357 E HA -0.046 4.305 4.350 0.001 0.000 0.200 357 E C 1.437 178.144 176.600 0.178 0.000 1.046 357 E CA 1.089 57.521 56.400 0.053 0.000 0.871 357 E CB -0.286 29.441 29.700 0.046 0.000 0.806 357 E HN 0.826 nan 8.360 nan 0.000 0.533 358 T N -1.992 112.611 114.554 0.080 0.000 3.182 358 T HA 0.256 4.606 4.350 0.001 0.000 0.277 358 T C 0.380 175.063 174.700 -0.028 0.000 1.013 358 T CA -0.529 61.597 62.100 0.044 0.000 0.900 358 T CB -0.154 68.702 68.868 -0.020 0.000 1.098 358 T HN -0.111 nan 8.240 nan 0.000 0.543 359 L N 2.333 123.542 121.223 -0.024 0.000 2.360 359 L HA 0.553 4.893 4.340 0.001 0.000 0.276 359 L C -0.835 175.949 176.870 -0.144 0.000 1.121 359 L CA -0.412 54.351 54.840 -0.129 0.000 0.845 359 L CB 0.418 42.390 42.059 -0.145 0.000 1.143 359 L HN 0.300 nan 8.230 nan 0.000 0.452 360 L N 5.965 126.964 121.223 -0.374 0.000 2.333 360 L HA 0.578 4.918 4.340 0.001 0.000 0.280 360 L C -0.156 176.574 176.870 -0.234 0.000 1.004 360 L CA -0.611 54.026 54.840 -0.338 0.000 0.820 360 L CB 1.639 43.332 42.059 -0.611 0.000 1.247 360 L HN 0.615 nan 8.230 nan 0.000 0.416 361 R N 3.652 124.128 120.500 -0.041 0.000 2.407 361 R HA 0.672 5.012 4.340 0.001 0.000 0.303 361 R C -1.188 175.185 176.300 0.122 0.000 0.981 361 R CA -0.530 55.610 56.100 0.067 0.000 0.905 361 R CB 1.277 31.634 30.300 0.095 0.000 1.099 361 R HN 0.598 nan 8.270 nan 0.000 0.459 362 I N 2.252 122.934 120.570 0.186 0.000 2.406 362 I HA 0.123 4.293 4.170 0.001 0.000 0.290 362 I C -0.238 175.994 176.117 0.193 0.000 0.999 362 I CA -0.458 60.972 61.300 0.217 0.000 1.124 362 I CB 2.143 40.305 38.000 0.270 0.000 1.289 362 I HN 0.532 nan 8.210 nan 0.000 0.441 363 S N 4.993 120.794 115.700 0.168 0.000 2.434 363 S HA 0.297 4.768 4.470 0.001 0.000 0.318 363 S C -0.013 174.674 174.600 0.145 0.000 1.062 363 S CA -0.526 57.732 58.200 0.096 0.000 1.116 363 S CB 0.071 63.272 63.200 0.002 0.000 0.977 363 S HN 0.594 nan 8.310 nan 0.000 0.480 364 T N 4.812 119.472 114.554 0.176 0.000 2.853 364 T HA 0.415 4.766 4.350 0.001 0.000 0.298 364 T C 0.976 175.738 174.700 0.103 0.000 0.978 364 T CA -0.034 62.168 62.100 0.170 0.000 1.152 364 T CB 0.844 69.816 68.868 0.173 0.000 0.914 364 T HN 0.725 nan 8.240 nan 0.000 0.539 365 G N 1.346 110.169 108.800 0.038 0.000 2.583 365 G HA2 0.554 4.514 3.960 0.001 0.000 0.280 365 G HA3 0.554 4.514 3.960 0.001 0.000 0.280 365 G C 0.555 175.448 174.900 -0.012 0.000 1.376 365 G CA -0.977 44.117 45.100 -0.011 0.000 1.043 365 G HN 0.862 nan 8.290 nan 0.000 0.538 366 I N -2.034 118.514 120.570 -0.036 0.000 3.889 366 I HA 0.418 4.588 4.170 0.001 0.000 0.332 366 I C -0.036 176.055 176.117 -0.044 0.000 1.493 366 I CA -0.446 60.837 61.300 -0.028 0.000 1.158 366 I CB 0.138 38.124 38.000 -0.024 0.000 1.117 366 I HN 0.093 nan 8.210 nan 0.000 0.411 367 E N 1.673 121.831 120.200 -0.071 0.000 2.435 367 E HA 0.053 4.403 4.350 0.001 0.000 0.254 367 E C -0.345 176.220 176.600 -0.059 0.000 1.289 367 E CA -0.147 56.205 56.400 -0.081 0.000 0.983 367 E CB 0.328 29.948 29.700 -0.133 0.000 1.010 367 E HN 0.351 nan 8.360 nan 0.000 0.509 368 D N -0.754 119.612 120.400 -0.055 0.000 2.417 368 D HA 0.098 4.738 4.640 0.001 0.000 0.250 368 D C 1.187 177.463 176.300 -0.040 0.000 1.166 368 D CA 0.378 54.355 54.000 -0.039 0.000 0.881 368 D CB 0.800 41.579 40.800 -0.036 0.000 1.164 368 D HN 0.436 nan 8.370 nan 0.000 0.467 369 G N 3.277 112.063 108.800 -0.023 0.000 2.469 369 G HA2 -0.314 3.646 3.960 0.001 0.000 0.220 369 G HA3 -0.314 3.646 3.960 0.001 0.000 0.220 369 G C 1.228 176.113 174.900 -0.026 0.000 1.136 369 G CA 0.680 45.772 45.100 -0.013 0.000 0.759 369 G HN 0.642 nan 8.290 nan 0.000 0.562 370 E N 0.255 120.435 120.200 -0.032 0.000 2.072 370 E HA -0.085 4.265 4.350 0.001 0.000 0.191 370 E C 2.146 178.713 176.600 -0.054 0.000 0.985 370 E CA 0.978 57.352 56.400 -0.045 0.000 0.801 370 E CB -0.016 29.664 29.700 -0.033 0.000 0.750 370 E HN 0.257 nan 8.360 nan 0.000 0.452 371 D N 0.638 121.009 120.400 -0.049 0.000 2.117 371 D HA -0.142 4.498 4.640 0.001 0.000 0.197 371 D C 2.055 178.324 176.300 -0.052 0.000 0.987 371 D CA 0.837 54.805 54.000 -0.054 0.000 0.829 371 D CB -0.156 40.606 40.800 -0.063 0.000 0.961 371 D HN 0.148 nan 8.370 nan 0.000 0.460 372 L N 0.153 121.344 121.223 -0.054 0.000 2.017 372 L HA -0.183 4.157 4.340 0.001 0.000 0.208 372 L C 2.324 179.254 176.870 0.101 0.000 1.073 372 L CA 0.537 55.378 54.840 0.002 0.000 0.745 372 L CB -0.298 41.765 42.059 0.006 0.000 0.894 372 L HN 0.020 nan 8.230 nan 0.000 0.432 373 I N 0.504 121.051 120.570 -0.039 0.000 2.179 373 I HA -0.247 3.924 4.170 0.001 0.000 0.242 373 I C 2.777 178.733 176.117 -0.267 0.000 1.088 373 I CA 1.508 62.652 61.300 -0.259 0.000 1.357 373 I CB -1.180 36.611 38.000 -0.349 0.000 1.051 373 I HN 0.135 nan 8.210 nan 0.000 0.409 374 A N -0.294 122.444 122.820 -0.137 0.000 1.940 374 A HA -0.289 4.032 4.320 0.001 0.000 0.219 374 A C 2.139 179.706 177.584 -0.028 0.000 1.176 374 A CA 2.230 54.220 52.037 -0.079 0.000 0.631 374 A CB -0.925 18.046 19.000 -0.049 0.000 0.814 374 A HN 0.439 nan 8.150 nan 0.000 0.446 375 D N -0.322 120.087 120.400 0.015 0.000 2.097 375 D HA -0.106 4.535 4.640 0.001 0.000 0.195 375 D C 1.885 178.197 176.300 0.020 0.000 0.989 375 D CA 1.158 55.192 54.000 0.057 0.000 0.827 375 D CB -0.171 40.732 40.800 0.172 0.000 0.966 375 D HN 0.412 nan 8.370 nan 0.000 0.456 376 L N 0.127 121.386 121.223 0.060 0.000 2.012 376 L HA -0.166 4.174 4.340 0.001 0.000 0.210 376 L C 2.439 179.410 176.870 0.167 0.000 1.073 376 L CA 1.289 56.142 54.840 0.021 0.000 0.748 376 L CB -0.478 41.694 42.059 0.188 0.000 0.891 376 L HN 0.095 nan 8.230 nan 0.000 0.431 377 E N 0.714 121.037 120.200 0.204 0.000 2.118 377 E HA -0.273 4.077 4.350 0.001 0.000 0.195 377 E C 1.829 178.557 176.600 0.214 0.000 0.992 377 E CA 1.605 58.216 56.400 0.351 0.000 0.804 377 E CB -0.196 29.602 29.700 0.164 0.000 0.741 377 E HN 0.329 nan 8.360 nan 0.000 0.458 378 N N -0.324 118.411 118.700 0.059 0.000 2.166 378 N HA -0.076 4.664 4.740 0.001 0.000 0.186 378 N C 1.798 177.263 175.510 -0.076 0.000 1.019 378 N CA 1.757 54.807 53.050 -0.000 0.000 0.856 378 N CB -0.764 37.703 38.487 -0.035 0.000 0.993 378 N HN 0.237 nan 8.380 nan 0.000 0.426 379 G N -1.032 107.605 108.800 -0.272 0.000 2.402 379 G HA2 -0.171 3.789 3.960 0.001 0.000 0.216 379 G HA3 -0.171 3.789 3.960 0.001 0.000 0.216 379 G C 1.414 176.206 174.900 -0.180 0.000 1.162 379 G CA 0.396 45.129 45.100 -0.612 0.000 0.777 379 G HN 0.359 nan 8.290 nan 0.000 0.539 380 F N 1.077 121.174 119.950 0.244 0.000 2.146 380 F HA -0.025 4.502 4.527 0.000 0.000 0.298 380 F C 2.865 178.771 175.800 0.177 0.000 1.096 380 F CA 1.392 59.594 58.000 0.336 0.000 1.275 380 F CB -0.029 39.141 39.000 0.284 0.000 1.008 380 F HN 0.078 nan 8.300 nan 0.000 0.480 381 R N 1.040 121.716 120.500 0.293 0.000 2.193 381 R HA -0.099 4.242 4.340 0.001 0.000 0.229 381 R C 1.902 178.278 176.300 0.126 0.000 1.110 381 R CA 1.312 57.517 56.100 0.176 0.000 0.988 381 R CB -0.495 29.879 30.300 0.124 0.000 0.871 381 R HN 0.250 nan 8.270 nan 0.000 0.458 382 A N 0.870 123.754 122.820 0.107 0.000 1.984 382 A HA 0.238 4.558 4.320 0.001 0.000 0.214 382 A C 2.324 179.972 177.584 0.106 0.000 1.173 382 A CA 0.725 52.804 52.037 0.070 0.000 0.673 382 A CB -0.314 18.693 19.000 0.011 0.000 0.830 382 A HN 0.479 nan 8.150 nan 0.000 0.453 383 A N 0.397 123.327 122.820 0.183 0.000 2.070 383 A HA -0.163 4.157 4.320 0.001 0.000 0.220 383 A C 1.666 179.339 177.584 0.148 0.000 1.159 383 A CA 1.628 53.786 52.037 0.201 0.000 0.656 383 A CB -0.726 18.466 19.000 0.320 0.000 0.800 383 A HN 0.686 nan 8.150 nan 0.000 0.453 384 N N -0.915 117.869 118.700 0.141 0.000 2.424 384 N HA -0.009 4.732 4.740 0.001 0.000 0.178 384 N C 1.158 176.709 175.510 0.068 0.000 1.060 384 N CA 0.333 53.443 53.050 0.099 0.000 0.901 384 N CB 0.011 38.557 38.487 0.099 0.000 0.979 384 N HN 0.403 nan 8.380 nan 0.000 0.451 385 K N 1.031 121.469 120.400 0.064 0.000 3.225 385 K HA 0.128 4.448 4.320 0.001 0.000 0.282 385 K C -0.358 176.265 176.600 0.037 0.000 1.060 385 K CA -0.212 56.101 56.287 0.044 0.000 1.186 385 K CB -0.511 32.012 32.500 0.039 0.000 1.214 385 K HN 0.151 nan 8.250 nan 0.000 0.428 386 G N 0.000 108.823 108.800 0.039 0.000 5.446 386 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 386 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 386 G CA 0.000 45.119 45.100 0.031 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925