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 1x7d_1_A DATA FIRST_RESID 2 DATA SEQUENCE TYFIDVPTXS DLVHDIGVAP FIGELAAALR DDFKRWQAFD KSARVASHSE DATA SEQUENCE VGVIELXPVA DKSRYAFKYV NGHPANTARN LHTVXAFGVL ADVDSGYPVL DATA SEQUENCE LSELTIATAL RTAATSLXAA QALARPNARK XALIGNGAQS EFQALAFHKH DATA SEQUENCE LGIEEIVAYD TDPLATAKLI ANLKEYSGLT IRRASSVAEA VKGVDIITTV DATA SEQUENCE TADKAYATII TPDXLEPGXH LNAVGGDCPG KTELHADVLR NARVFVEYEP DATA SEQUENCE QTRIEGEIQQ LPADFPVVDL WRVLRGETEG RQSDSQVTVF DSVGFALEDY DATA SEQUENCE TVLRYVLQQA EKRGXGTKID LVPWVEDDPK DLFSHTRGRA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.567 174.700 -0.222 0.000 1.109 2 T CA 0.000 62.050 62.100 -0.083 0.000 1.349 2 T CB 0.000 68.770 68.868 -0.163 0.000 0.612 3 Y N 1.727 122.047 120.300 0.033 0.000 2.420 3 Y HA 0.772 5.322 4.550 0.001 0.000 0.334 3 Y C -0.406 175.576 175.900 0.137 0.000 1.094 3 Y CA -0.980 57.153 58.100 0.056 0.000 1.126 3 Y CB 1.350 39.822 38.460 0.020 0.000 1.217 3 Y HN 0.660 nan 8.280 nan 0.000 0.462 4 F N 4.276 124.282 119.950 0.094 0.000 2.507 4 F HA 0.631 5.159 4.527 0.001 0.000 0.325 4 F C -1.326 174.500 175.800 0.043 0.000 1.116 4 F CA -1.931 56.087 58.000 0.030 0.000 0.930 4 F CB 0.725 39.709 39.000 -0.028 0.000 1.146 4 F HN 0.302 nan 8.300 nan 0.000 0.447 5 I N 6.762 127.135 120.570 -0.328 0.000 2.359 5 I HA 0.193 4.363 4.170 0.001 0.000 0.284 5 I C -0.706 174.947 176.117 -0.774 0.000 1.018 5 I CA -0.760 60.277 61.300 -0.438 0.000 1.173 5 I CB 0.924 38.836 38.000 -0.147 0.000 1.326 5 I HN 0.564 nan 8.210 nan 0.000 0.462 6 D N 5.568 125.382 120.400 -0.977 0.000 2.478 6 D HA 0.147 4.788 4.640 0.001 0.000 0.269 6 D C 1.100 177.234 176.300 -0.276 0.000 1.232 6 D CA -0.614 52.955 54.000 -0.718 0.000 1.059 6 D CB 0.737 41.179 40.800 -0.595 0.000 1.104 6 D HN 0.147 nan 8.370 nan 0.000 0.566 7 V N 0.239 120.067 119.914 -0.143 0.000 2.255 7 V HA -0.124 3.996 4.120 0.001 0.000 0.247 7 V C -0.602 175.449 176.094 -0.071 0.000 1.051 7 V CA 2.217 64.469 62.300 -0.080 0.000 1.018 7 V CB -1.690 30.103 31.823 -0.051 0.000 0.641 7 V HN 0.664 nan 8.190 nan 0.000 0.445 8 P HA -0.062 nan 4.420 nan 0.000 0.218 8 P C 0.916 178.183 177.300 -0.055 0.000 1.149 8 P CA 1.135 64.204 63.100 -0.053 0.000 0.817 8 P CB -0.249 31.422 31.700 -0.047 0.000 0.785 12 D N 2.031 122.463 120.400 0.054 0.000 2.117 12 D HA 0.004 4.644 4.640 0.001 0.000 0.198 12 D C 1.905 178.278 176.300 0.121 0.000 0.982 12 D CA 0.915 54.969 54.000 0.090 0.000 0.828 12 D CB -0.249 40.579 40.800 0.046 0.000 0.967 12 D HN 0.230 nan 8.370 nan 0.000 0.464 13 L N 0.722 121.998 121.223 0.088 0.000 2.017 13 L HA -0.139 4.202 4.340 0.001 0.000 0.208 13 L C 2.246 179.225 176.870 0.181 0.000 1.073 13 L CA 1.379 56.282 54.840 0.104 0.000 0.745 13 L CB -0.549 41.562 42.059 0.088 0.000 0.894 13 L HN -0.135 nan 8.230 nan 0.000 0.432 14 V N -0.636 119.395 119.914 0.195 0.000 2.407 14 V HA -0.313 3.807 4.120 0.001 0.000 0.248 14 V C 2.556 178.782 176.094 0.219 0.000 1.055 14 V CA 1.920 64.352 62.300 0.220 0.000 1.049 14 V CB -1.006 30.851 31.823 0.056 0.000 0.662 14 V HN 0.682 nan 8.190 nan 0.000 0.455 15 H N 0.335 119.463 119.070 0.097 0.000 2.387 15 H HA -0.176 4.381 4.556 0.001 0.000 0.299 15 H C 2.021 177.400 175.328 0.085 0.000 1.090 15 H CA 2.159 58.255 56.048 0.080 0.000 1.332 15 H CB -0.210 29.582 29.762 0.051 0.000 1.386 15 H HN 0.493 nan 8.280 nan 0.000 0.516 16 D N -0.739 119.665 120.400 0.007 0.000 2.183 16 D HA -0.066 4.575 4.640 0.001 0.000 0.203 16 D C 2.110 178.404 176.300 -0.011 0.000 0.969 16 D CA 1.152 55.118 54.000 -0.056 0.000 0.842 16 D CB -0.040 40.766 40.800 0.011 0.000 0.957 16 D HN 0.507 nan 8.370 nan 0.000 0.484 17 I N -0.432 120.190 120.570 0.087 0.000 2.406 17 I HA 0.161 4.332 4.170 0.001 0.000 0.249 17 I C 1.026 177.233 176.117 0.150 0.000 1.122 17 I CA 0.575 61.958 61.300 0.138 0.000 1.431 17 I CB -0.217 37.944 38.000 0.268 0.000 1.087 17 I HN 0.165 nan 8.210 nan 0.000 0.424 18 G N 0.159 109.055 108.800 0.160 0.000 2.907 18 G HA2 -0.135 3.825 3.960 0.001 0.000 0.686 18 G HA3 -0.135 3.825 3.960 0.001 0.000 0.686 18 G C 0.123 175.166 174.900 0.239 0.000 1.115 18 G CA -0.439 44.751 45.100 0.150 0.000 0.760 18 G HN -0.114 nan 8.290 nan 0.000 0.620 19 V N 2.203 122.237 119.914 0.200 0.000 2.287 19 V HA -0.127 3.993 4.120 0.001 0.000 0.248 19 V C 3.338 179.570 176.094 0.230 0.000 1.053 19 V CA 3.472 65.890 62.300 0.196 0.000 1.027 19 V CB -1.258 30.623 31.823 0.097 0.000 0.646 19 V HN 1.723 nan 8.190 nan 0.000 0.447 20 A N 0.431 123.359 122.820 0.180 0.000 1.877 20 A HA -0.118 4.202 4.320 0.001 0.000 0.216 20 A C 0.593 178.376 177.584 0.332 0.000 1.186 20 A CA 2.111 54.260 52.037 0.188 0.000 0.620 20 A CB -1.909 17.115 19.000 0.039 0.000 0.822 20 A HN 0.539 nan 8.150 nan 0.000 0.443 21 P HA -0.116 nan 4.420 nan 0.000 0.217 21 P C 1.453 178.884 177.300 0.218 0.000 1.150 21 P CA 0.853 64.087 63.100 0.223 0.000 0.832 21 P CB -0.134 31.666 31.700 0.168 0.000 0.787 22 F N 0.001 120.031 119.950 0.133 0.000 2.069 22 F HA -0.208 4.320 4.527 0.001 0.000 0.298 22 F C 2.059 177.841 175.800 -0.029 0.000 1.113 22 F CA 1.449 59.524 58.000 0.126 0.000 1.214 22 F CB -0.463 38.650 39.000 0.189 0.000 0.978 22 F HN -0.244 nan 8.300 nan 0.000 0.474 23 I N -0.065 120.726 120.570 0.368 0.000 2.226 23 I HA -0.265 3.905 4.170 0.001 0.000 0.245 23 I C 2.723 178.787 176.117 -0.090 0.000 1.100 23 I CA 1.409 62.812 61.300 0.171 0.000 1.374 23 I CB -1.264 36.852 38.000 0.193 0.000 1.057 23 I HN 0.307 nan 8.210 nan 0.000 0.413 24 G N 0.347 109.042 108.800 -0.174 0.000 2.421 24 G HA2 -0.213 3.747 3.960 0.001 0.000 0.216 24 G HA3 -0.213 3.747 3.960 0.001 0.000 0.216 24 G C 1.525 176.235 174.900 -0.317 0.000 1.171 24 G CA 0.543 45.323 45.100 -0.532 0.000 0.775 24 G HN 0.410 nan 8.290 nan 0.000 0.543 25 E N -0.315 119.742 120.200 -0.239 0.000 2.106 25 E HA -0.067 4.284 4.350 0.001 0.000 0.192 25 E C 2.385 178.717 176.600 -0.446 0.000 0.984 25 E CA 0.543 56.775 56.400 -0.281 0.000 0.806 25 E CB -0.137 29.434 29.700 -0.215 0.000 0.750 25 E HN 0.326 nan 8.360 nan 0.000 0.458 26 L N 1.036 121.915 121.223 -0.574 0.000 2.093 26 L HA -0.073 4.267 4.340 0.001 0.000 0.208 26 L C 2.210 178.925 176.870 -0.257 0.000 1.085 26 L CA 1.791 56.322 54.840 -0.515 0.000 0.755 26 L CB -0.598 41.250 42.059 -0.352 0.000 0.904 26 L HN 0.014 nan 8.230 nan 0.000 0.435 27 A N -0.512 122.169 122.820 -0.231 0.000 1.902 27 A HA -0.126 4.194 4.320 0.001 0.000 0.217 27 A C 2.448 179.928 177.584 -0.174 0.000 1.181 27 A CA 1.822 53.736 52.037 -0.205 0.000 0.623 27 A CB -1.105 17.743 19.000 -0.254 0.000 0.818 27 A HN 0.554 nan 8.150 nan 0.000 0.443 28 A N -0.220 122.495 122.820 -0.175 0.000 1.898 28 A HA 0.188 4.508 4.320 0.001 0.000 0.216 28 A C 2.495 180.044 177.584 -0.059 0.000 1.181 28 A CA 2.012 53.981 52.037 -0.113 0.000 0.620 28 A CB -0.968 17.967 19.000 -0.108 0.000 0.819 28 A HN 1.048 nan 8.150 nan 0.000 0.442 29 A N -0.421 122.353 122.820 -0.078 0.000 1.930 29 A HA 0.021 4.341 4.320 0.001 0.000 0.217 29 A C 2.154 179.780 177.584 0.071 0.000 1.175 29 A CA 1.370 53.405 52.037 -0.004 0.000 0.627 29 A CB -0.538 18.435 19.000 -0.045 0.000 0.815 29 A HN 0.461 nan 8.150 nan 0.000 0.443 30 L N -1.169 120.072 121.223 0.030 0.000 2.056 30 L HA -0.156 4.185 4.340 0.001 0.000 0.207 30 L C 2.774 179.732 176.870 0.146 0.000 1.078 30 L CA 1.633 56.539 54.840 0.110 0.000 0.749 30 L CB -0.400 41.642 42.059 -0.028 0.000 0.901 30 L HN 0.445 nan 8.230 nan 0.000 0.433 31 R N 0.143 120.657 120.500 0.023 0.000 2.081 31 R HA -0.188 4.152 4.340 0.001 0.000 0.235 31 R C 1.856 178.267 176.300 0.186 0.000 1.131 31 R CA 1.873 58.004 56.100 0.053 0.000 0.960 31 R CB -0.123 30.164 30.300 -0.020 0.000 0.856 31 R HN 0.339 nan 8.270 nan 0.000 0.436 32 D N 0.440 120.938 120.400 0.165 0.000 2.117 32 D HA -0.145 4.496 4.640 0.001 0.000 0.197 32 D C 1.407 177.880 176.300 0.289 0.000 0.987 32 D CA 1.161 55.276 54.000 0.192 0.000 0.829 32 D CB -0.302 40.585 40.800 0.146 0.000 0.961 32 D HN 0.259 nan 8.370 nan 0.000 0.460 33 D N -0.286 120.326 120.400 0.354 0.000 2.144 33 D HA -0.095 4.545 4.640 0.001 0.000 0.200 33 D C 1.933 178.538 176.300 0.510 0.000 0.978 33 D CA 0.401 54.668 54.000 0.444 0.000 0.833 33 D CB -0.329 40.702 40.800 0.384 0.000 0.961 33 D HN 0.155 nan 8.370 nan 0.000 0.470 34 F N 1.502 121.646 119.950 0.323 0.000 2.216 34 F HA -0.063 4.465 4.527 0.001 0.000 0.300 34 F C 2.257 178.330 175.800 0.454 0.000 1.085 34 F CA 0.931 59.206 58.000 0.458 0.000 1.326 34 F CB -0.120 39.090 39.000 0.349 0.000 1.027 34 F HN -0.116 nan 8.300 nan 0.000 0.497 35 K N 0.117 120.823 120.400 0.510 0.000 2.148 35 K HA -0.123 4.197 4.320 0.001 0.000 0.204 35 K C 1.295 178.102 176.600 0.345 0.000 1.050 35 K CA 1.181 57.717 56.287 0.415 0.000 0.942 35 K CB -0.170 32.498 32.500 0.281 0.000 0.724 35 K HN 0.296 nan 8.250 nan 0.000 0.446 36 R N 0.116 120.793 120.500 0.295 0.000 2.702 36 R HA 0.040 4.381 4.340 0.001 0.000 0.314 36 R C 1.063 177.441 176.300 0.130 0.000 1.152 36 R CA -0.408 55.782 56.100 0.151 0.000 1.097 36 R CB -0.528 29.805 30.300 0.056 0.000 1.343 36 R HN 0.272 nan 8.270 nan 0.000 0.575 37 W N 2.138 123.350 121.300 -0.146 0.000 2.305 37 W HA -0.273 4.387 4.660 0.001 0.000 0.308 37 W C 0.669 176.967 176.519 -0.370 0.000 1.226 37 W CA 1.957 59.069 57.345 -0.388 0.000 1.253 37 W CB 0.033 28.751 29.460 -1.236 0.000 1.146 37 W HN 0.416 nan 8.180 nan 0.000 0.507 38 Q N -0.341 119.318 119.800 -0.235 0.000 2.437 38 Q HA -0.066 4.275 4.340 0.001 0.000 0.210 38 Q C 2.148 178.034 176.000 -0.189 0.000 0.972 38 Q CA 1.126 56.822 55.803 -0.180 0.000 0.903 38 Q CB -0.321 28.367 28.738 -0.083 0.000 0.967 38 Q HN 0.238 nan 8.270 nan 0.000 0.486 39 A N -0.183 122.465 122.820 -0.286 0.000 2.218 39 A HA 0.110 4.431 4.320 0.001 0.000 0.209 39 A C 0.045 177.266 177.584 -0.605 0.000 1.168 39 A CA 0.080 51.855 52.037 -0.436 0.000 0.804 39 A CB 0.199 18.871 19.000 -0.547 0.000 0.834 39 A HN 0.145 nan 8.150 nan 0.000 0.482 40 F N -0.050 119.698 119.950 -0.336 0.000 2.399 40 F HA 0.397 4.925 4.527 0.001 0.000 0.334 40 F C 0.214 175.806 175.800 -0.347 0.000 1.097 40 F CA -1.408 56.353 58.000 -0.399 0.000 1.076 40 F CB 0.954 39.599 39.000 -0.591 0.000 1.162 40 F HN -0.001 nan 8.300 nan 0.000 0.495 41 D N 3.298 123.648 120.400 -0.082 0.000 2.422 41 D HA 0.159 4.799 4.640 0.001 0.000 0.227 41 D C -0.751 175.449 176.300 -0.165 0.000 1.190 41 D CA -0.215 53.728 54.000 -0.096 0.000 0.905 41 D CB 0.110 40.883 40.800 -0.045 0.000 1.034 41 D HN 0.401 nan 8.370 nan 0.000 0.507 42 K N 1.698 121.963 120.400 -0.225 0.000 2.110 42 K HA 0.633 4.954 4.320 0.001 0.000 0.263 42 K C -0.379 176.072 176.600 -0.249 0.000 0.975 42 K CA -0.855 55.211 56.287 -0.367 0.000 0.895 42 K CB 1.569 33.679 32.500 -0.650 0.000 1.060 42 K HN 0.475 nan 8.250 nan 0.000 0.448 43 S N -0.403 115.146 115.700 -0.252 0.000 2.570 43 S HA 0.629 5.100 4.470 0.001 0.000 0.270 43 S C -1.066 173.613 174.600 0.132 0.000 1.149 43 S CA -1.233 56.967 58.200 -0.000 0.000 0.837 43 S CB 1.487 64.689 63.200 0.003 0.000 1.124 43 S HN 0.643 nan 8.310 nan 0.000 0.465 44 A N 2.421 125.424 122.820 0.306 0.000 2.401 44 A HA 0.574 4.894 4.320 0.001 0.000 0.259 44 A C 0.886 178.568 177.584 0.162 0.000 1.103 44 A CA -0.743 51.488 52.037 0.323 0.000 0.789 44 A CB -0.078 19.080 19.000 0.265 0.000 1.035 44 A HN 0.986 nan 8.150 nan 0.000 0.491 45 R N 1.286 121.872 120.500 0.142 0.000 2.756 45 R HA 0.312 4.652 4.340 0.001 0.000 0.264 45 R C -0.981 175.342 176.300 0.038 0.000 1.026 45 R CA -0.425 55.707 56.100 0.052 0.000 1.121 45 R CB 0.054 30.373 30.300 0.032 0.000 0.999 45 R HN 0.229 nan 8.270 nan 0.000 0.449 46 V N 1.611 121.526 119.914 0.002 0.000 2.407 46 V HA 0.512 4.632 4.120 0.001 0.000 0.278 46 V C 0.193 176.258 176.094 -0.049 0.000 1.037 46 V CA -0.420 61.876 62.300 -0.007 0.000 0.900 46 V CB 1.003 32.820 31.823 -0.011 0.000 0.983 46 V HN 0.941 nan 8.190 nan 0.000 0.459 47 A N 3.728 126.514 122.820 -0.058 0.000 2.350 47 A HA 0.795 5.116 4.320 0.001 0.000 0.324 47 A C -0.166 177.312 177.584 -0.177 0.000 1.118 47 A CA -0.543 51.392 52.037 -0.171 0.000 0.783 47 A CB 1.804 20.650 19.000 -0.256 0.000 1.236 47 A HN 0.724 nan 8.150 nan 0.000 0.457 48 S N 1.609 117.167 115.700 -0.236 0.000 2.594 48 S HA 0.425 4.896 4.470 0.001 0.000 0.322 48 S C -0.696 173.774 174.600 -0.216 0.000 1.085 48 S CA -0.605 57.514 58.200 -0.136 0.000 1.116 48 S CB -0.159 63.006 63.200 -0.060 0.000 0.979 48 S HN 0.699 nan 8.310 nan 0.000 0.465 49 H N 2.503 121.559 119.070 -0.024 0.000 2.525 49 H HA 0.530 5.086 4.556 0.001 0.000 0.339 49 H C 0.576 175.885 175.328 -0.032 0.000 1.109 49 H CA -0.100 55.922 56.048 -0.042 0.000 1.352 49 H CB 1.721 31.455 29.762 -0.046 0.000 1.461 49 H HN 0.735 nan 8.280 nan 0.000 0.533 50 S N 1.022 116.763 115.700 0.068 0.000 2.740 50 S HA 0.106 4.577 4.470 0.001 0.000 0.300 50 S C 1.128 175.734 174.600 0.010 0.000 1.147 50 S CA -0.818 57.404 58.200 0.036 0.000 0.871 50 S CB 2.041 65.262 63.200 0.035 0.000 1.173 50 S HN 0.720 nan 8.310 nan 0.000 0.510 51 E N 0.608 120.812 120.200 0.008 0.000 2.150 51 E HA -0.125 4.226 4.350 0.001 0.000 0.193 51 E C 1.610 178.194 176.600 -0.026 0.000 0.985 51 E CA 1.875 58.272 56.400 -0.005 0.000 0.814 51 E CB -0.642 29.062 29.700 0.007 0.000 0.752 51 E HN 0.821 nan 8.360 nan 0.000 0.466 52 V N -3.476 116.416 119.914 -0.037 0.000 3.643 52 V HA 0.567 4.688 4.120 0.001 0.000 0.280 52 V C 0.780 176.729 176.094 -0.240 0.000 1.351 52 V CA 0.393 62.656 62.300 -0.062 0.000 1.073 52 V CB 0.450 32.294 31.823 0.035 0.000 0.863 52 V HN 0.375 nan 8.190 nan 0.000 0.436 53 G N -0.909 107.651 108.800 -0.400 0.000 2.500 53 G HA2 0.540 4.500 3.960 0.001 0.000 0.299 53 G HA3 0.540 4.500 3.960 0.001 0.000 0.299 53 G C -1.704 172.935 174.900 -0.434 0.000 1.242 53 G CA 0.170 44.820 45.100 -0.749 0.000 0.859 53 G HN 0.843 nan 8.290 nan 0.000 0.481 54 V N -0.370 119.299 119.914 -0.408 0.000 3.120 54 V HA 0.768 4.889 4.120 0.001 0.000 0.303 54 V C -1.495 174.526 176.094 -0.122 0.000 1.238 54 V CA -0.846 61.304 62.300 -0.250 0.000 1.008 54 V CB 1.967 33.592 31.823 -0.329 0.000 1.064 54 V HN 0.726 nan 8.190 nan 0.000 0.434 55 I N 4.633 125.103 120.570 -0.166 0.000 2.466 55 I HA 0.589 4.760 4.170 0.001 0.000 0.289 55 I C -0.537 175.414 176.117 -0.277 0.000 1.026 55 I CA -0.390 60.782 61.300 -0.213 0.000 1.078 55 I CB 2.015 39.942 38.000 -0.121 0.000 1.249 55 I HN 0.667 nan 8.210 nan 0.000 0.429 56 E N 6.306 126.300 120.200 -0.343 0.000 2.369 56 E HA 0.715 5.066 4.350 0.001 0.000 0.270 56 E C -1.222 175.241 176.600 -0.230 0.000 0.909 56 E CA -0.867 55.388 56.400 -0.241 0.000 0.775 56 E CB 3.143 32.738 29.700 -0.175 0.000 1.270 56 E HN 0.366 nan 8.360 nan 0.000 0.445 60 V N -0.850 118.757 119.914 -0.511 0.000 3.177 60 V HA 0.803 4.923 4.120 0.001 0.000 0.287 60 V C -1.834 174.018 176.094 -0.403 0.000 1.465 60 V CA 0.305 62.316 62.300 -0.482 0.000 1.020 60 V CB 1.755 33.173 31.823 -0.674 0.000 1.152 60 V HN 1.370 nan 8.190 nan 0.000 0.448 61 A N 3.512 126.215 122.820 -0.195 0.000 2.604 61 A HA 0.897 5.218 4.320 0.001 0.000 0.295 61 A C -1.449 176.168 177.584 0.056 0.000 1.067 61 A CA 0.012 52.046 52.037 -0.006 0.000 0.683 61 A CB 1.887 20.970 19.000 0.138 0.000 1.281 61 A HN 1.200 nan 8.150 nan 0.000 0.407 62 D N 0.098 120.530 120.400 0.053 0.000 2.723 62 D HA 0.370 5.010 4.640 0.001 0.000 0.247 62 D C 0.227 176.502 176.300 -0.042 0.000 1.134 62 D CA -0.447 53.467 54.000 -0.144 0.000 1.099 62 D CB 0.335 40.885 40.800 -0.417 0.000 1.287 62 D HN 0.170 nan 8.370 nan 0.000 0.634 63 K N -0.583 119.768 120.400 -0.081 0.000 2.362 63 K HA 0.074 4.394 4.320 0.001 0.000 0.200 63 K C 1.501 178.120 176.600 0.031 0.000 1.046 63 K CA 0.729 57.002 56.287 -0.022 0.000 0.952 63 K CB -0.072 32.402 32.500 -0.044 0.000 0.753 63 K HN 0.366 nan 8.250 nan 0.000 0.466 64 S N -0.230 115.507 115.700 0.061 0.000 2.599 64 S HA 0.167 4.638 4.470 0.001 0.000 0.236 64 S C 0.511 175.202 174.600 0.152 0.000 1.077 64 S CA -0.123 58.134 58.200 0.096 0.000 0.906 64 S CB 0.754 64.005 63.200 0.085 0.000 0.804 64 S HN 0.139 nan 8.310 nan 0.000 0.497 65 R N 0.122 120.753 120.500 0.219 0.000 2.740 65 R HA 0.577 4.918 4.340 0.001 0.000 0.282 65 R C -1.659 174.857 176.300 0.360 0.000 0.969 65 R CA -0.610 55.661 56.100 0.286 0.000 0.918 65 R CB 1.716 32.194 30.300 0.297 0.000 1.175 65 R HN 0.283 nan 8.270 nan 0.000 0.464 66 Y N 0.867 121.287 120.300 0.200 0.000 2.409 66 Y HA 0.721 5.272 4.550 0.001 0.000 0.343 66 Y C -1.323 174.695 175.900 0.198 0.000 0.973 66 Y CA -0.586 57.624 58.100 0.183 0.000 1.064 66 Y CB 1.850 40.390 38.460 0.132 0.000 1.207 66 Y HN 0.761 nan 8.280 nan 0.000 0.452 67 A N 5.749 128.366 122.820 -0.338 0.000 2.539 67 A HA 0.819 5.139 4.320 0.001 0.000 0.296 67 A C -2.016 175.405 177.584 -0.272 0.000 1.073 67 A CA -0.508 51.444 52.037 -0.141 0.000 0.700 67 A CB 1.164 20.166 19.000 0.004 0.000 1.296 67 A HN 1.026 nan 8.150 nan 0.000 0.405 68 F N -0.218 119.631 119.950 -0.170 0.000 2.678 68 F HA 0.813 5.341 4.527 0.001 0.000 0.308 68 F C -1.131 174.623 175.800 -0.078 0.000 1.118 68 F CA -0.751 57.160 58.000 -0.148 0.000 0.959 68 F CB 1.536 40.522 39.000 -0.024 0.000 1.305 68 F HN 0.657 nan 8.300 nan 0.000 0.443 69 K N 2.861 123.226 120.400 -0.058 0.000 2.378 69 K HA 0.442 4.763 4.320 0.001 0.000 0.252 69 K C -2.264 174.320 176.600 -0.027 0.000 0.931 69 K CA -0.847 55.320 56.287 -0.200 0.000 0.794 69 K CB 2.051 34.457 32.500 -0.157 0.000 1.181 69 K HN 0.873 nan 8.250 nan 0.000 0.425 70 Y N 4.014 124.080 120.300 -0.390 0.000 2.320 70 Y HA 0.567 5.118 4.550 0.001 0.000 0.334 70 Y C -1.422 174.247 175.900 -0.385 0.000 1.055 70 Y CA -0.452 57.403 58.100 -0.408 0.000 1.143 70 Y CB 1.381 39.285 38.460 -0.927 0.000 1.193 70 Y HN 0.306 nan 8.280 nan 0.000 0.477 71 V N 7.751 127.288 119.914 -0.628 0.000 2.969 71 V HA 0.433 4.554 4.120 0.001 0.000 0.304 71 V C -1.813 174.040 176.094 -0.402 0.000 1.192 71 V CA -0.665 61.422 62.300 -0.355 0.000 0.962 71 V CB 2.083 33.807 31.823 -0.165 0.000 1.045 71 V HN 1.016 nan 8.190 nan 0.000 0.428 72 N N 3.657 122.257 118.700 -0.166 0.000 2.402 72 N HA 0.727 5.467 4.740 0.001 0.000 0.294 72 N C -0.556 175.008 175.510 0.091 0.000 1.203 72 N CA -0.168 52.868 53.050 -0.023 0.000 0.838 72 N CB 2.638 41.168 38.487 0.072 0.000 1.306 72 N HN 1.027 nan 8.380 nan 0.000 0.510 73 G N 0.597 109.506 108.800 0.182 0.000 2.954 73 G HA2 0.394 4.355 3.960 0.001 0.000 0.290 73 G HA3 0.394 4.355 3.960 0.001 0.000 0.290 73 G C -1.831 173.137 174.900 0.114 0.000 1.574 73 G CA -0.365 44.809 45.100 0.123 0.000 1.088 73 G HN 0.641 nan 8.290 nan 0.000 0.557 74 H N 3.212 122.290 119.070 0.014 0.000 2.791 74 H HA 0.325 4.881 4.556 0.001 0.000 0.272 74 H C -1.906 173.433 175.328 0.019 0.000 1.188 74 H CA -1.944 54.115 56.048 0.019 0.000 1.436 74 H CB 2.219 31.999 29.762 0.030 0.000 1.467 74 H HN 0.240 nan 8.280 nan 0.000 0.500 75 P HA -0.196 nan 4.420 nan 0.000 0.217 75 P C 1.123 178.453 177.300 0.049 0.000 1.148 75 P CA 1.543 64.669 63.100 0.043 0.000 0.828 75 P CB 0.411 32.116 31.700 0.009 0.000 0.783 76 A N -1.376 121.483 122.820 0.064 0.000 2.208 76 A HA -0.060 4.261 4.320 0.001 0.000 0.209 76 A C 1.923 179.546 177.584 0.065 0.000 1.161 76 A CA 0.689 52.760 52.037 0.056 0.000 0.782 76 A CB -1.081 17.951 19.000 0.053 0.000 0.816 76 A HN 0.073 nan 8.150 nan 0.000 0.477 77 N N 0.724 119.479 118.700 0.091 0.000 2.149 77 N HA -0.153 4.587 4.740 0.001 0.000 0.188 77 N C 1.953 177.489 175.510 0.043 0.000 1.019 77 N CA 2.137 55.230 53.050 0.073 0.000 0.857 77 N CB -0.615 37.925 38.487 0.088 0.000 0.997 77 N HN 0.670 nan 8.380 nan 0.000 0.426 78 T N -2.221 112.349 114.554 0.026 0.000 2.881 78 T HA -0.020 4.331 4.350 0.001 0.000 0.270 78 T C 1.812 176.513 174.700 0.002 0.000 1.068 78 T CA 1.141 63.240 62.100 -0.002 0.000 1.131 78 T CB -0.378 68.476 68.868 -0.023 0.000 0.871 78 T HN 0.182 nan 8.240 nan 0.000 0.479 79 A N 1.623 124.451 122.820 0.012 0.000 2.168 79 A HA 0.152 4.472 4.320 0.001 0.000 0.215 79 A C 2.218 179.811 177.584 0.015 0.000 1.152 79 A CA 0.423 52.466 52.037 0.011 0.000 0.716 79 A CB -0.345 18.664 19.000 0.015 0.000 0.794 79 A HN 0.576 nan 8.150 nan 0.000 0.465 80 R N -1.185 119.328 120.500 0.021 0.000 2.546 80 R HA 0.195 4.535 4.340 0.001 0.000 0.320 80 R C -0.326 175.989 176.300 0.026 0.000 1.021 80 R CA 0.102 56.216 56.100 0.024 0.000 1.088 80 R CB -0.026 30.291 30.300 0.029 0.000 1.278 80 R HN 0.474 nan 8.270 nan 0.000 0.557 81 N N 0.411 119.123 118.700 0.021 0.000 2.741 81 N HA -0.178 4.562 4.740 0.001 0.000 0.250 81 N C -1.126 174.416 175.510 0.054 0.000 1.115 81 N CA 0.754 53.819 53.050 0.024 0.000 0.724 81 N CB -0.913 37.589 38.487 0.025 0.000 1.090 81 N HN 0.226 nan 8.380 nan 0.000 0.558 82 L N -0.033 121.225 121.223 0.060 0.000 2.330 82 L HA 0.409 4.750 4.340 0.001 0.000 0.271 82 L C 0.764 177.711 176.870 0.129 0.000 1.013 82 L CA -0.903 54.005 54.840 0.113 0.000 0.816 82 L CB 1.184 43.288 42.059 0.074 0.000 1.287 82 L HN 0.227 nan 8.230 nan 0.000 0.435 83 H N 0.578 119.665 119.070 0.029 0.000 2.732 83 H HA 0.026 4.583 4.556 0.001 0.000 0.351 83 H C 0.436 175.790 175.328 0.043 0.000 1.090 83 H CA -0.202 55.868 56.048 0.037 0.000 1.431 83 H CB 1.539 31.325 29.762 0.040 0.000 1.447 83 H HN 0.663 nan 8.280 nan 0.000 0.582 84 T N 2.610 117.238 114.554 0.124 0.000 2.746 84 T HA -0.055 4.295 4.350 0.001 0.000 0.267 84 T C 1.123 175.904 174.700 0.136 0.000 1.039 84 T CA 0.770 62.939 62.100 0.115 0.000 1.142 84 T CB 0.153 69.065 68.868 0.073 0.000 0.866 84 T HN 0.214 nan 8.240 nan 0.000 0.444 88 F N -1.392 118.618 119.950 0.099 0.000 2.693 88 F HA 0.936 5.464 4.527 0.001 0.000 0.309 88 F C 0.019 175.773 175.800 -0.076 0.000 1.129 88 F CA -0.248 57.761 58.000 0.016 0.000 0.948 88 F CB 1.077 40.083 39.000 0.010 0.000 1.315 88 F HN 1.513 nan 8.300 nan 0.000 0.447 89 G N 0.247 109.058 108.800 0.018 0.000 2.645 89 G HA2 0.654 4.615 3.960 0.001 0.000 0.292 89 G HA3 0.654 4.615 3.960 0.001 0.000 0.292 89 G C -2.512 172.212 174.900 -0.293 0.000 1.415 89 G CA -1.024 43.860 45.100 -0.360 0.000 0.785 89 G HN 0.854 nan 8.290 nan 0.000 0.483 90 V N -0.026 119.571 119.914 -0.528 0.000 2.841 90 V HA 0.656 4.777 4.120 0.001 0.000 0.310 90 V C -1.161 174.901 176.094 -0.053 0.000 1.090 90 V CA -0.741 61.442 62.300 -0.195 0.000 0.930 90 V CB 1.906 33.696 31.823 -0.055 0.000 1.014 90 V HN 0.762 nan 8.190 nan 0.000 0.425 91 L N 3.917 125.157 121.223 0.029 0.000 2.325 91 L HA 0.954 5.295 4.340 0.001 0.000 0.281 91 L C -0.053 176.898 176.870 0.136 0.000 1.004 91 L CA 0.004 54.885 54.840 0.067 0.000 0.823 91 L CB 1.156 43.215 42.059 0.001 0.000 1.236 91 L HN 0.862 nan 8.230 nan 0.000 0.415 92 A N 3.191 126.146 122.820 0.225 0.000 2.430 92 A HA 0.597 4.917 4.320 0.001 0.000 0.300 92 A C -1.335 176.382 177.584 0.222 0.000 1.124 92 A CA -0.677 51.489 52.037 0.215 0.000 0.766 92 A CB 1.136 20.264 19.000 0.214 0.000 1.328 92 A HN 0.692 nan 8.150 nan 0.000 0.424 93 D N 0.652 121.176 120.400 0.207 0.000 2.317 93 D HA 0.350 4.991 4.640 0.001 0.000 0.252 93 D C 0.969 177.364 176.300 0.158 0.000 1.174 93 D CA -0.076 54.037 54.000 0.188 0.000 0.866 93 D CB 1.109 42.035 40.800 0.209 0.000 1.127 93 D HN 0.085 nan 8.370 nan 0.000 0.467 94 V N 3.590 123.594 119.914 0.150 0.000 2.343 94 V HA -0.178 3.943 4.120 0.001 0.000 0.247 94 V C 1.385 177.525 176.094 0.078 0.000 1.051 94 V CA 1.584 63.955 62.300 0.119 0.000 1.036 94 V CB -0.337 31.561 31.823 0.124 0.000 0.654 94 V HN 0.660 nan 8.190 nan 0.000 0.451 95 D N -0.224 120.221 120.400 0.076 0.000 2.363 95 D HA -0.033 4.608 4.640 0.001 0.000 0.220 95 D C 2.002 178.334 176.300 0.054 0.000 0.994 95 D CA 1.359 55.392 54.000 0.055 0.000 0.890 95 D CB 0.306 41.134 40.800 0.047 0.000 0.906 95 D HN 0.658 nan 8.370 nan 0.000 0.530 96 S N -2.431 113.317 115.700 0.079 0.000 2.653 96 S HA 0.332 4.803 4.470 0.001 0.000 0.259 96 S C 1.721 176.382 174.600 0.102 0.000 1.076 96 S CA 0.529 58.783 58.200 0.089 0.000 1.051 96 S CB 1.085 64.357 63.200 0.120 0.000 0.994 96 S HN 0.165 nan 8.310 nan 0.000 0.552 97 G N 0.760 109.617 108.800 0.095 0.000 2.179 97 G HA2 -0.322 3.639 3.960 0.001 0.000 0.260 97 G HA3 -0.322 3.639 3.960 0.001 0.000 0.260 97 G C -0.124 174.833 174.900 0.096 0.000 0.977 97 G CA 0.266 45.393 45.100 0.046 0.000 0.641 97 G HN 0.725 nan 8.290 nan 0.000 0.533 98 Y N 3.448 123.787 120.300 0.065 0.000 2.544 98 Y HA 0.452 5.002 4.550 0.001 0.000 0.330 98 Y C -1.691 174.270 175.900 0.102 0.000 1.136 98 Y CA -1.426 56.733 58.100 0.098 0.000 1.417 98 Y CB 1.024 39.576 38.460 0.153 0.000 1.229 98 Y HN 0.113 nan 8.280 nan 0.000 0.532 99 P HA 0.035 nan 4.420 nan 0.000 0.286 99 P C 0.076 177.220 177.300 -0.260 0.000 1.321 99 P CA 0.123 63.073 63.100 -0.250 0.000 0.790 99 P CB 1.614 33.181 31.700 -0.221 0.000 0.897 100 V N 4.058 124.001 119.914 0.048 0.000 2.535 100 V HA -0.040 4.080 4.120 0.001 0.000 0.246 100 V C 1.194 177.371 176.094 0.138 0.000 1.045 100 V CA 1.333 63.737 62.300 0.174 0.000 1.058 100 V CB -0.438 31.509 31.823 0.205 0.000 0.689 100 V HN 0.426 nan 8.190 nan 0.000 0.461 101 L N 0.258 121.536 121.223 0.092 0.000 2.436 101 L HA 0.696 5.037 4.340 0.001 0.000 0.268 101 L C -1.255 175.662 176.870 0.080 0.000 0.974 101 L CA -0.600 54.302 54.840 0.103 0.000 0.826 101 L CB 1.919 44.025 42.059 0.078 0.000 1.291 101 L HN 0.077 nan 8.230 nan 0.000 0.406 102 L N 4.118 125.419 121.223 0.131 0.000 2.325 102 L HA 0.856 5.196 4.340 0.001 0.000 0.281 102 L C -0.795 176.243 176.870 0.280 0.000 1.004 102 L CA 0.359 55.287 54.840 0.147 0.000 0.823 102 L CB 1.651 43.754 42.059 0.074 0.000 1.236 102 L HN 0.709 nan 8.230 nan 0.000 0.415 103 S N 2.440 118.264 115.700 0.206 0.000 2.549 103 S HA 0.643 5.113 4.470 0.001 0.000 0.280 103 S C -1.058 173.655 174.600 0.189 0.000 1.109 103 S CA -0.640 57.663 58.200 0.173 0.000 0.905 103 S CB 1.208 64.454 63.200 0.077 0.000 1.081 103 S HN 0.815 nan 8.310 nan 0.000 0.477 104 E N 2.738 123.015 120.200 0.129 0.000 2.418 104 E HA 0.270 4.620 4.350 0.001 0.000 0.261 104 E C -0.204 176.451 176.600 0.092 0.000 1.070 104 E CA 0.162 56.639 56.400 0.129 0.000 0.931 104 E CB 0.225 29.944 29.700 0.032 0.000 0.954 104 E HN 0.573 nan 8.360 nan 0.000 0.439 105 L N 2.453 123.732 121.223 0.094 0.000 3.429 105 L HA 0.124 4.465 4.340 0.001 0.000 0.311 105 L C 0.799 177.668 176.870 -0.002 0.000 1.274 105 L CA 0.034 54.894 54.840 0.032 0.000 1.037 105 L CB 0.360 42.426 42.059 0.012 0.000 1.433 105 L HN 0.676 nan 8.230 nan 0.000 0.614 106 T N 0.162 114.717 114.554 0.001 0.000 2.732 106 T HA -0.029 4.321 4.350 0.001 0.000 0.261 106 T C 1.915 176.558 174.700 -0.095 0.000 1.040 106 T CA 1.317 63.398 62.100 -0.032 0.000 1.145 106 T CB 0.112 68.951 68.868 -0.047 0.000 0.866 106 T HN 0.158 nan 8.240 nan 0.000 0.427 107 I N 1.522 122.031 120.570 -0.102 0.000 2.202 107 I HA -0.133 4.038 4.170 0.001 0.000 0.242 107 I C 2.961 178.915 176.117 -0.272 0.000 1.091 107 I CA 1.058 62.253 61.300 -0.175 0.000 1.368 107 I CB -0.508 37.435 38.000 -0.094 0.000 1.058 107 I HN 0.177 nan 8.210 nan 0.000 0.410 108 A N 0.300 123.025 122.820 -0.158 0.000 1.978 108 A HA -0.214 4.107 4.320 0.001 0.000 0.220 108 A C 2.375 179.887 177.584 -0.121 0.000 1.170 108 A CA 2.441 54.408 52.037 -0.117 0.000 0.636 108 A CB -1.076 17.931 19.000 0.011 0.000 0.810 108 A HN 0.392 nan 8.150 nan 0.000 0.448 109 T N 0.095 114.577 114.554 -0.120 0.000 2.746 109 T HA -0.016 4.334 4.350 0.001 0.000 0.267 109 T C 2.227 176.830 174.700 -0.161 0.000 1.039 109 T CA 1.543 63.585 62.100 -0.096 0.000 1.142 109 T CB -0.408 68.421 68.868 -0.065 0.000 0.866 109 T HN 0.613 nan 8.240 nan 0.000 0.444 110 A N 1.040 123.660 122.820 -0.333 0.000 1.933 110 A HA 0.011 4.332 4.320 0.001 0.000 0.218 110 A C 2.279 179.591 177.584 -0.453 0.000 1.175 110 A CA 1.197 52.919 52.037 -0.524 0.000 0.628 110 A CB -0.777 17.502 19.000 -1.202 0.000 0.814 110 A HN 0.477 nan 8.150 nan 0.000 0.444 111 L N -0.529 120.427 121.223 -0.446 0.000 2.056 111 L HA -0.193 4.148 4.340 0.001 0.000 0.207 111 L C 2.780 179.647 176.870 -0.007 0.000 1.078 111 L CA 1.747 56.476 54.840 -0.185 0.000 0.749 111 L CB -0.456 41.412 42.059 -0.319 0.000 0.901 111 L HN 0.542 nan 8.230 nan 0.000 0.433 112 R N -0.719 119.784 120.500 0.005 0.000 2.148 112 R HA -0.054 4.286 4.340 0.001 0.000 0.223 112 R C 1.769 178.108 176.300 0.064 0.000 1.088 112 R CA 1.559 57.694 56.100 0.058 0.000 0.985 112 R CB -1.744 28.601 30.300 0.074 0.000 0.880 112 R HN 0.059 nan 8.270 nan 0.000 0.451 113 T N 0.434 115.016 114.554 0.047 0.000 2.857 113 T HA 0.096 4.446 4.350 0.001 0.000 0.266 113 T C 1.928 176.701 174.700 0.121 0.000 1.048 113 T CA 1.338 63.495 62.100 0.095 0.000 1.139 113 T CB -0.312 68.597 68.868 0.068 0.000 0.874 113 T HN 0.452 nan 8.240 nan 0.000 0.455 114 A N 1.448 124.327 122.820 0.099 0.000 1.898 114 A HA 0.258 4.579 4.320 0.001 0.000 0.216 114 A C 2.616 180.221 177.584 0.035 0.000 1.181 114 A CA 1.620 53.730 52.037 0.123 0.000 0.620 114 A CB -1.011 18.095 19.000 0.178 0.000 0.819 114 A HN 0.481 nan 8.150 nan 0.000 0.442 115 A N -0.935 121.898 122.820 0.022 0.000 1.902 115 A HA -0.068 4.252 4.320 0.001 0.000 0.217 115 A C 2.295 179.827 177.584 -0.086 0.000 1.181 115 A CA 2.255 54.262 52.037 -0.050 0.000 0.623 115 A CB -1.184 17.796 19.000 -0.033 0.000 0.818 115 A HN 0.418 nan 8.150 nan 0.000 0.443 116 T N -0.163 114.386 114.554 -0.009 0.000 2.777 116 T HA -0.092 4.259 4.350 0.001 0.000 0.266 116 T C 2.261 176.946 174.700 -0.025 0.000 1.040 116 T CA 1.643 63.736 62.100 -0.012 0.000 1.141 116 T CB -0.292 68.680 68.868 0.173 0.000 0.868 116 T HN 0.454 nan 8.240 nan 0.000 0.444 117 S N 0.876 116.648 115.700 0.119 0.000 2.382 117 S HA 0.027 4.498 4.470 0.001 0.000 0.228 117 S C 0.965 175.510 174.600 -0.091 0.000 1.027 117 S CA 0.247 58.561 58.200 0.190 0.000 0.991 117 S CB -0.426 62.994 63.200 0.368 0.000 0.823 117 S HN 0.314 nan 8.310 nan 0.000 0.469 121 A N 0.372 122.993 122.820 -0.332 0.000 1.933 121 A HA -0.154 4.167 4.320 0.001 0.000 0.218 121 A C 1.915 179.313 177.584 -0.309 0.000 1.175 121 A CA 1.995 53.842 52.037 -0.317 0.000 0.628 121 A CB -0.690 18.366 19.000 0.093 0.000 0.814 121 A HN 0.639 nan 8.150 nan 0.000 0.444 122 Q N -0.921 118.721 119.800 -0.264 0.000 2.170 122 Q HA -0.097 4.243 4.340 0.001 0.000 0.203 122 Q C 2.145 178.009 176.000 -0.227 0.000 0.976 122 Q CA 1.396 57.073 55.803 -0.210 0.000 0.858 122 Q CB -0.287 28.335 28.738 -0.194 0.000 0.907 122 Q HN 0.701 nan 8.270 nan 0.000 0.433 123 A N -0.393 122.250 122.820 -0.295 0.000 2.147 123 A HA 0.123 4.443 4.320 0.001 0.000 0.211 123 A C 1.648 179.013 177.584 -0.365 0.000 1.160 123 A CA 0.319 52.181 52.037 -0.292 0.000 0.781 123 A CB 0.238 19.059 19.000 -0.299 0.000 0.842 123 A HN 0.227 nan 8.150 nan 0.000 0.475 124 L N -1.804 119.134 121.223 -0.475 0.000 2.653 124 L HA 0.359 4.700 4.340 0.001 0.000 0.230 124 L C 1.312 177.931 176.870 -0.419 0.000 1.055 124 L CA 0.281 54.798 54.840 -0.537 0.000 0.880 124 L CB -0.223 41.392 42.059 -0.741 0.000 1.195 124 L HN 0.251 nan 8.230 nan 0.000 0.492 125 A N 0.852 123.376 122.820 -0.494 0.000 2.332 125 A HA 0.415 4.735 4.320 0.001 0.000 0.258 125 A C 0.103 177.623 177.584 -0.108 0.000 1.087 125 A CA -0.309 51.574 52.037 -0.256 0.000 0.802 125 A CB 0.216 19.105 19.000 -0.186 0.000 1.042 125 A HN 0.188 nan 8.150 nan 0.000 0.489 126 R N 1.451 121.935 120.500 -0.027 0.000 2.489 126 R HA 0.125 4.466 4.340 0.001 0.000 0.287 126 R C -1.486 174.804 176.300 -0.016 0.000 1.053 126 R CA -0.975 55.116 56.100 -0.014 0.000 1.036 126 R CB 0.445 30.752 30.300 0.012 0.000 0.966 126 R HN 0.585 nan 8.270 nan 0.000 0.432 127 P HA -0.138 nan 4.420 nan 0.000 0.228 127 P C -0.112 177.187 177.300 -0.001 0.000 1.151 127 P CA 1.166 64.254 63.100 -0.019 0.000 0.770 127 P CB 0.185 31.870 31.700 -0.025 0.000 0.786 128 N N -0.427 118.276 118.700 0.005 0.000 2.251 128 N HA 0.175 4.916 4.740 0.001 0.000 0.217 128 N C 0.299 175.823 175.510 0.023 0.000 1.124 128 N CA -0.536 52.522 53.050 0.013 0.000 0.843 128 N CB -0.617 37.877 38.487 0.010 0.000 1.024 128 N HN -0.043 nan 8.380 nan 0.000 0.501 129 A N 1.379 124.217 122.820 0.031 0.000 2.498 129 A HA 0.357 4.678 4.320 0.001 0.000 0.239 129 A C 1.140 178.755 177.584 0.051 0.000 1.068 129 A CA -0.305 51.759 52.037 0.045 0.000 0.766 129 A CB 0.268 19.306 19.000 0.064 0.000 1.003 129 A HN 0.647 nan 8.150 nan 0.000 0.497 130 R N 0.578 121.106 120.500 0.046 0.000 2.637 130 R HA 0.327 4.667 4.340 0.001 0.000 0.262 130 R C 0.437 176.764 176.300 0.046 0.000 0.959 130 R CA -0.015 56.115 56.100 0.051 0.000 1.061 130 R CB 0.239 30.563 30.300 0.040 0.000 1.610 130 R HN 0.536 nan 8.270 nan 0.000 0.548 134 L N 4.077 125.292 121.223 -0.013 0.000 2.353 134 L HA 0.646 4.987 4.340 0.001 0.000 0.270 134 L C -1.186 175.703 176.870 0.032 0.000 1.003 134 L CA -0.533 54.303 54.840 -0.007 0.000 0.862 134 L CB 0.958 43.011 42.059 -0.010 0.000 1.221 134 L HN 0.563 nan 8.230 nan 0.000 0.430 135 I N 4.983 125.578 120.570 0.042 0.000 2.304 135 I HA 0.666 4.836 4.170 0.001 0.000 0.291 135 I C 0.796 176.938 176.117 0.042 0.000 1.018 135 I CA -0.482 60.865 61.300 0.078 0.000 1.260 135 I CB 0.334 38.392 38.000 0.097 0.000 1.390 135 I HN 0.747 nan 8.210 nan 0.000 0.475 136 G N 5.508 114.312 108.800 0.007 0.000 3.445 136 G HA2 -0.167 3.793 3.960 0.001 0.000 0.686 136 G HA3 -0.167 3.793 3.960 0.001 0.000 0.686 136 G C -0.417 174.476 174.900 -0.011 0.000 1.113 136 G CA -0.830 44.262 45.100 -0.013 0.000 0.974 136 G HN 0.761 nan 8.290 nan 0.000 0.492 137 N N 1.360 120.039 118.700 -0.036 0.000 2.480 137 N HA 0.426 5.167 4.740 0.001 0.000 0.281 137 N C 1.291 176.793 175.510 -0.012 0.000 1.381 137 N CA -0.133 52.904 53.050 -0.022 0.000 0.903 137 N CB 1.001 39.461 38.487 -0.046 0.000 1.274 137 N HN 0.765 nan 8.380 nan 0.000 0.505 138 G N 0.287 109.089 108.800 0.003 0.000 2.714 138 G HA2 0.389 4.349 3.960 0.001 0.000 0.197 138 G HA3 0.389 4.349 3.960 0.001 0.000 0.197 138 G C 1.148 176.078 174.900 0.049 0.000 1.449 138 G CA 0.190 45.294 45.100 0.007 0.000 1.065 138 G HN 0.187 nan 8.290 nan 0.000 0.575 139 A N -1.187 121.666 122.820 0.055 0.000 1.917 139 A HA -0.118 4.203 4.320 0.001 0.000 0.219 139 A C 2.311 180.040 177.584 0.243 0.000 1.182 139 A CA 2.192 54.309 52.037 0.132 0.000 0.633 139 A CB -0.508 18.555 19.000 0.106 0.000 0.819 139 A HN 0.432 nan 8.150 nan 0.000 0.448 140 Q N 0.184 120.091 119.800 0.178 0.000 2.230 140 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 140 Q C 2.434 178.603 176.000 0.281 0.000 0.963 140 Q CA 1.494 57.431 55.803 0.223 0.000 0.866 140 Q CB -0.808 28.008 28.738 0.129 0.000 0.931 140 Q HN 0.875 nan 8.270 nan 0.000 0.452 141 S N 1.298 117.105 115.700 0.177 0.000 2.372 141 S HA -0.249 4.222 4.470 0.001 0.000 0.227 141 S C 1.758 176.415 174.600 0.095 0.000 1.044 141 S CA 1.589 59.861 58.200 0.120 0.000 1.050 141 S CB -0.275 62.960 63.200 0.057 0.000 0.901 141 S HN 0.264 nan 8.310 nan 0.000 0.447 142 E N 1.027 121.245 120.200 0.031 0.000 2.110 142 E HA 0.021 4.371 4.350 0.001 0.000 0.193 142 E C 1.664 178.157 176.600 -0.178 0.000 0.988 142 E CA 1.476 57.792 56.400 -0.140 0.000 0.804 142 E CB -0.525 28.986 29.700 -0.314 0.000 0.745 142 E HN 0.726 nan 8.360 nan 0.000 0.458 143 F N 0.830 120.801 119.950 0.035 0.000 2.146 143 F HA -0.156 4.372 4.527 0.001 0.000 0.298 143 F C 2.462 178.310 175.800 0.081 0.000 1.096 143 F CA 0.942 58.965 58.000 0.039 0.000 1.275 143 F CB -0.293 38.727 39.000 0.033 0.000 1.008 143 F HN -0.030 nan 8.300 nan 0.000 0.480 144 Q N 0.428 120.413 119.800 0.309 0.000 2.050 144 Q HA -0.156 4.184 4.340 0.001 0.000 0.202 144 Q C 2.606 178.817 176.000 0.351 0.000 0.980 144 Q CA 1.501 57.508 55.803 0.339 0.000 0.840 144 Q CB -0.976 27.941 28.738 0.299 0.000 0.898 144 Q HN 0.440 nan 8.270 nan 0.000 0.424 145 A N 1.200 124.132 122.820 0.186 0.000 1.865 145 A HA -0.179 4.142 4.320 0.001 0.000 0.217 145 A C 2.259 179.908 177.584 0.108 0.000 1.191 145 A CA 1.368 53.477 52.037 0.119 0.000 0.623 145 A CB -0.877 18.127 19.000 0.007 0.000 0.826 145 A HN 0.316 nan 8.150 nan 0.000 0.444 146 L N -1.013 120.209 121.223 -0.002 0.000 2.093 146 L HA -0.181 4.160 4.340 0.001 0.000 0.208 146 L C 3.123 180.000 176.870 0.010 0.000 1.085 146 L CA 0.907 55.697 54.840 -0.083 0.000 0.755 146 L CB -0.596 41.328 42.059 -0.224 0.000 0.904 146 L HN 0.481 nan 8.230 nan 0.000 0.435 147 A N 0.109 122.981 122.820 0.087 0.000 1.883 147 A HA -0.234 4.087 4.320 0.001 0.000 0.217 147 A C 2.000 179.562 177.584 -0.038 0.000 1.186 147 A CA 1.709 53.779 52.037 0.054 0.000 0.624 147 A CB -0.815 18.170 19.000 -0.025 0.000 0.822 147 A HN 0.313 nan 8.150 nan 0.000 0.444 148 F N -1.266 118.729 119.950 0.074 0.000 2.206 148 F HA -0.050 4.477 4.527 0.001 0.000 0.298 148 F C 2.319 178.147 175.800 0.047 0.000 1.090 148 F CA 1.622 59.660 58.000 0.064 0.000 1.323 148 F CB -0.528 38.515 39.000 0.071 0.000 1.028 148 F HN 0.494 nan 8.300 nan 0.000 0.492 149 H N 0.490 119.623 119.070 0.105 0.000 2.326 149 H HA -0.039 4.517 4.556 0.001 0.000 0.301 149 H C 1.972 177.256 175.328 -0.072 0.000 1.081 149 H CA 1.725 57.777 56.048 0.006 0.000 1.334 149 H CB 0.026 29.753 29.762 -0.058 0.000 1.385 149 H HN -0.188 nan 8.280 nan 0.000 0.504 150 K N -0.427 119.742 120.400 -0.385 0.000 2.296 150 K HA -0.017 4.303 4.320 0.001 0.000 0.200 150 K C 1.042 177.265 176.600 -0.629 0.000 1.048 150 K CA 0.886 56.811 56.287 -0.603 0.000 0.966 150 K CB 0.189 32.311 32.500 -0.631 0.000 0.754 150 K HN 0.601 nan 8.250 nan 0.000 0.466 151 H N -1.605 117.391 119.070 -0.123 0.000 3.170 151 H HA 0.184 4.741 4.556 0.001 0.000 0.264 151 H C 0.480 175.745 175.328 -0.105 0.000 1.113 151 H CA -0.047 55.931 56.048 -0.117 0.000 1.194 151 H CB 0.839 30.520 29.762 -0.135 0.000 1.553 151 H HN -0.075 nan 8.280 nan 0.000 0.538 152 L N 0.035 121.267 121.223 0.015 0.000 3.267 152 L HA 0.342 4.682 4.340 0.001 0.000 0.289 152 L C 1.167 178.077 176.870 0.066 0.000 1.260 152 L CA 0.567 55.433 54.840 0.043 0.000 1.034 152 L CB 0.392 42.503 42.059 0.087 0.000 1.413 152 L HN 0.310 nan 8.230 nan 0.000 0.594 153 G N 0.700 109.509 108.800 0.016 0.000 2.203 153 G HA2 -0.275 3.686 3.960 0.001 0.000 0.263 153 G HA3 -0.275 3.686 3.960 0.001 0.000 0.263 153 G C 0.407 175.358 174.900 0.085 0.000 1.012 153 G CA 0.381 45.495 45.100 0.023 0.000 0.749 153 G HN 0.208 nan 8.290 nan 0.000 0.512 154 I N 0.953 121.610 120.570 0.145 0.000 2.436 154 I HA 0.150 4.321 4.170 0.001 0.000 0.289 154 I C 1.277 177.534 176.117 0.234 0.000 1.083 154 I CA 0.183 61.586 61.300 0.172 0.000 1.372 154 I CB 0.614 38.733 38.000 0.198 0.000 1.408 154 I HN 0.423 nan 8.210 nan 0.000 0.516 155 E N 4.230 124.521 120.200 0.152 0.000 2.389 155 E HA 0.106 4.456 4.350 0.001 0.000 0.199 155 E C 0.364 176.994 176.600 0.051 0.000 0.978 155 E CA 0.103 56.586 56.400 0.138 0.000 0.912 155 E CB 0.804 30.563 29.700 0.098 0.000 0.907 155 E HN 0.596 nan 8.360 nan 0.000 0.494 156 E N 1.156 121.379 120.200 0.038 0.000 2.275 156 E HA 0.424 4.775 4.350 0.001 0.000 0.270 156 E C -1.459 175.141 176.600 -0.001 0.000 0.882 156 E CA -0.428 55.976 56.400 0.007 0.000 0.758 156 E CB 1.605 31.311 29.700 0.010 0.000 1.195 156 E HN -0.021 nan 8.360 nan 0.000 0.419 157 I N 3.776 124.338 120.570 -0.015 0.000 2.465 157 I HA 0.322 4.493 4.170 0.001 0.000 0.291 157 I C -0.792 175.320 176.117 -0.009 0.000 1.014 157 I CA -1.093 60.197 61.300 -0.018 0.000 1.093 157 I CB 2.101 40.087 38.000 -0.025 0.000 1.267 157 I HN 0.271 nan 8.210 nan 0.000 0.431 158 V N 5.554 125.465 119.914 -0.004 0.000 2.347 158 V HA 0.643 4.763 4.120 0.001 0.000 0.280 158 V C 0.273 176.384 176.094 0.027 0.000 1.021 158 V CA -0.461 61.845 62.300 0.011 0.000 0.847 158 V CB 1.225 33.054 31.823 0.009 0.000 0.990 158 V HN 0.808 nan 8.190 nan 0.000 0.444 159 A N 4.849 127.693 122.820 0.041 0.000 2.325 159 A HA 0.887 5.207 4.320 0.001 0.000 0.333 159 A C -1.402 176.258 177.584 0.127 0.000 1.155 159 A CA -0.550 51.522 52.037 0.058 0.000 0.814 159 A CB 1.312 20.324 19.000 0.020 0.000 1.206 159 A HN 0.886 nan 8.150 nan 0.000 0.482 160 Y N 1.049 121.344 120.300 -0.009 0.000 2.470 160 Y HA 0.601 5.151 4.550 0.001 0.000 0.341 160 Y C -1.563 174.336 175.900 -0.002 0.000 1.021 160 Y CA -0.967 57.130 58.100 -0.006 0.000 1.025 160 Y CB 1.969 40.426 38.460 -0.006 0.000 1.266 160 Y HN 0.732 nan 8.280 nan 0.000 0.448 161 D N 2.414 122.207 120.400 -1.012 0.000 2.837 161 D HA 0.142 4.782 4.640 0.001 0.000 0.220 161 D C 0.401 176.165 176.300 -0.893 0.000 1.236 161 D CA 0.164 53.731 54.000 -0.721 0.000 0.838 161 D CB 2.416 43.029 40.800 -0.311 0.000 1.647 161 D HN 0.717 nan 8.370 nan 0.000 0.486 162 T N -0.137 114.093 114.554 -0.540 0.000 2.929 162 T HA -0.117 4.234 4.350 0.001 0.000 0.271 162 T C 0.676 175.271 174.700 -0.174 0.000 1.085 162 T CA 0.642 62.583 62.100 -0.265 0.000 1.125 162 T CB 0.002 68.828 68.868 -0.071 0.000 0.874 162 T HN 0.265 nan 8.240 nan 0.000 0.494 163 D N 2.947 123.241 120.400 -0.177 0.000 2.396 163 D HA 0.229 4.870 4.640 0.001 0.000 0.225 163 D C -1.293 174.935 176.300 -0.120 0.000 1.121 163 D CA -2.905 51.029 54.000 -0.110 0.000 0.853 163 D CB 1.665 42.416 40.800 -0.083 0.000 1.043 163 D HN 0.042 nan 8.370 nan 0.000 0.500 164 P HA -0.133 nan 4.420 nan 0.000 0.219 164 P C 1.610 178.879 177.300 -0.051 0.000 1.146 164 P CA 0.666 63.726 63.100 -0.066 0.000 0.808 164 P CB 0.462 32.143 31.700 -0.031 0.000 0.779 165 L N -0.892 120.304 121.223 -0.045 0.000 2.217 165 L HA -0.049 4.292 4.340 0.001 0.000 0.211 165 L C 2.757 179.603 176.870 -0.040 0.000 1.107 165 L CA 1.120 55.939 54.840 -0.035 0.000 0.783 165 L CB -1.006 41.036 42.059 -0.028 0.000 0.919 165 L HN -0.045 nan 8.230 nan 0.000 0.442 166 A N 0.018 122.805 122.820 -0.055 0.000 1.898 166 A HA -0.164 4.157 4.320 0.001 0.000 0.216 166 A C 2.375 179.929 177.584 -0.050 0.000 1.181 166 A CA 2.177 54.181 52.037 -0.054 0.000 0.620 166 A CB -0.798 18.160 19.000 -0.070 0.000 0.819 166 A HN 0.342 nan 8.150 nan 0.000 0.442 167 T N 0.464 114.981 114.554 -0.063 0.000 2.746 167 T HA -0.015 4.336 4.350 0.001 0.000 0.267 167 T C 2.217 176.900 174.700 -0.028 0.000 1.039 167 T CA 1.521 63.592 62.100 -0.047 0.000 1.142 167 T CB -0.470 68.367 68.868 -0.052 0.000 0.866 167 T HN 0.584 nan 8.240 nan 0.000 0.444 168 A N 1.903 124.708 122.820 -0.026 0.000 1.908 168 A HA -0.159 4.162 4.320 0.001 0.000 0.218 168 A C 2.237 179.812 177.584 -0.016 0.000 1.181 168 A CA 2.035 54.062 52.037 -0.017 0.000 0.627 168 A CB -0.591 18.399 19.000 -0.016 0.000 0.818 168 A HN 0.521 nan 8.150 nan 0.000 0.445 169 K N -0.547 119.842 120.400 -0.020 0.000 2.026 169 K HA -0.174 4.147 4.320 0.001 0.000 0.208 169 K C 1.968 178.558 176.600 -0.016 0.000 1.048 169 K CA 1.727 58.004 56.287 -0.017 0.000 0.929 169 K CB -0.373 32.115 32.500 -0.019 0.000 0.713 169 K HN 0.334 nan 8.250 nan 0.000 0.439 170 L N 1.803 123.014 121.223 -0.019 0.000 1.989 170 L HA -0.156 4.185 4.340 0.001 0.000 0.211 170 L C 2.135 178.995 176.870 -0.016 0.000 1.071 170 L CA 1.631 56.459 54.840 -0.020 0.000 0.749 170 L CB -0.357 41.690 42.059 -0.020 0.000 0.890 170 L HN 0.277 nan 8.230 nan 0.000 0.431 171 I N -0.327 120.235 120.570 -0.013 0.000 2.163 171 I HA -0.318 3.852 4.170 0.001 0.000 0.243 171 I C 2.604 178.720 176.117 -0.001 0.000 1.085 171 I CA 1.302 62.597 61.300 -0.008 0.000 1.347 171 I CB -0.730 37.266 38.000 -0.007 0.000 1.044 171 I HN 0.408 nan 8.210 nan 0.000 0.408 172 A N 0.722 123.540 122.820 -0.003 0.000 1.902 172 A HA -0.208 4.112 4.320 0.001 0.000 0.217 172 A C 2.078 179.666 177.584 0.007 0.000 1.181 172 A CA 1.766 53.803 52.037 0.000 0.000 0.623 172 A CB -0.648 18.350 19.000 -0.004 0.000 0.818 172 A HN 0.401 nan 8.150 nan 0.000 0.443 173 N N -0.112 118.591 118.700 0.006 0.000 2.223 173 N HA -0.053 4.687 4.740 0.001 0.000 0.185 173 N C 1.176 176.723 175.510 0.063 0.000 1.016 173 N CA 1.166 54.225 53.050 0.015 0.000 0.863 173 N CB -0.228 38.251 38.487 -0.014 0.000 0.983 173 N HN 0.514 nan 8.380 nan 0.000 0.429 174 L N 0.011 121.277 121.223 0.071 0.000 2.769 174 L HA 0.203 4.543 4.340 0.001 0.000 0.240 174 L C 1.652 178.622 176.870 0.168 0.000 1.163 174 L CA -0.139 54.812 54.840 0.185 0.000 0.962 174 L CB 0.251 42.345 42.059 0.058 0.000 1.258 174 L HN -0.124 nan 8.230 nan 0.000 0.513 175 K N 1.926 122.366 120.400 0.068 0.000 2.152 175 K HA -0.210 4.111 4.320 0.001 0.000 0.206 175 K C 1.884 178.488 176.600 0.005 0.000 1.048 175 K CA 1.717 58.020 56.287 0.027 0.000 0.933 175 K CB 0.021 32.523 32.500 0.004 0.000 0.721 175 K HN 0.552 nan 8.250 nan 0.000 0.447 176 E N -1.168 119.009 120.200 -0.038 0.000 2.265 176 E HA -0.206 4.144 4.350 0.001 0.000 0.196 176 E C -0.183 176.255 176.600 -0.270 0.000 0.996 176 E CA 0.763 57.059 56.400 -0.174 0.000 0.832 176 E CB -0.401 29.136 29.700 -0.272 0.000 0.756 176 E HN 0.318 nan 8.360 nan 0.000 0.491 177 Y N 2.596 122.884 120.300 -0.021 0.000 2.636 177 Y HA 0.091 4.641 4.550 0.001 0.000 0.341 177 Y C 1.504 177.381 175.900 -0.039 0.000 1.169 177 Y CA -0.150 57.945 58.100 -0.009 0.000 1.498 177 Y CB 0.630 39.071 38.460 -0.031 0.000 1.362 177 Y HN 0.106 nan 8.280 nan 0.000 0.494 178 S N -0.065 115.669 115.700 0.056 0.000 2.440 178 S HA -0.178 4.293 4.470 0.001 0.000 0.238 178 S C 2.051 176.684 174.600 0.055 0.000 1.010 178 S CA 1.118 59.340 58.200 0.037 0.000 0.972 178 S CB -0.358 62.853 63.200 0.018 0.000 0.774 178 S HN 0.764 nan 8.310 nan 0.000 0.501 179 G N 0.308 109.181 108.800 0.122 0.000 2.920 179 G HA2 0.324 4.284 3.960 0.001 0.000 0.208 179 G HA3 0.324 4.284 3.960 0.001 0.000 0.208 179 G C 0.097 175.039 174.900 0.070 0.000 1.159 179 G CA -0.010 45.188 45.100 0.163 0.000 0.784 179 G HN 0.505 nan 8.290 nan 0.000 0.535 180 L N 1.078 122.193 121.223 -0.180 0.000 2.313 180 L HA 0.628 4.968 4.340 0.001 0.000 0.283 180 L C -0.694 176.087 176.870 -0.148 0.000 1.013 180 L CA -0.369 54.247 54.840 -0.374 0.000 0.816 180 L CB 2.150 43.697 42.059 -0.853 0.000 1.236 180 L HN -0.176 nan 8.230 nan 0.000 0.419 181 T N 6.747 121.247 114.554 -0.090 0.000 2.758 181 T HA 0.608 4.959 4.350 0.001 0.000 0.285 181 T C -0.198 174.476 174.700 -0.043 0.000 0.981 181 T CA -0.034 62.039 62.100 -0.045 0.000 0.965 181 T CB 0.465 69.322 68.868 -0.018 0.000 0.927 181 T HN 0.423 nan 8.240 nan 0.000 0.448 182 I N 3.597 124.146 120.570 -0.034 0.000 2.410 182 I HA 0.489 4.659 4.170 0.001 0.000 0.286 182 I C 0.122 176.233 176.117 -0.010 0.000 1.009 182 I CA -0.868 60.417 61.300 -0.025 0.000 1.111 182 I CB 1.359 39.341 38.000 -0.029 0.000 1.262 182 I HN 0.264 nan 8.210 nan 0.000 0.443 183 R N 5.419 125.918 120.500 -0.002 0.000 2.711 183 R HA 0.531 4.872 4.340 0.001 0.000 0.284 183 R C -0.813 175.499 176.300 0.019 0.000 0.968 183 R CA -0.936 55.168 56.100 0.007 0.000 0.924 183 R CB 2.129 32.433 30.300 0.007 0.000 1.162 183 R HN 0.620 nan 8.270 nan 0.000 0.465 184 R N 2.201 122.717 120.500 0.026 0.000 2.340 184 R HA 0.473 4.814 4.340 0.001 0.000 0.300 184 R C -1.244 175.095 176.300 0.065 0.000 1.069 184 R CA 0.087 56.216 56.100 0.048 0.000 0.984 184 R CB 1.117 31.440 30.300 0.038 0.000 1.003 184 R HN 0.665 nan 8.270 nan 0.000 0.459 185 A N 2.496 125.380 122.820 0.107 0.000 2.299 185 A HA 0.418 4.739 4.320 0.001 0.000 0.332 185 A C 0.329 178.004 177.584 0.150 0.000 1.131 185 A CA -0.257 51.832 52.037 0.086 0.000 0.844 185 A CB 1.360 20.390 19.000 0.050 0.000 1.251 185 A HN 0.950 nan 8.150 nan 0.000 0.486 186 S N -0.579 115.148 115.700 0.046 0.000 2.556 186 S HA 0.366 4.837 4.470 0.001 0.000 0.216 186 S C 0.419 174.905 174.600 -0.190 0.000 0.970 186 S CA 0.531 58.762 58.200 0.052 0.000 0.912 186 S CB -0.723 62.491 63.200 0.024 0.000 0.790 186 S HN 1.897 nan 8.310 nan 0.000 0.504 187 S N -1.078 114.316 115.700 -0.511 0.000 2.587 187 S HA 0.498 4.968 4.470 0.001 0.000 0.269 187 S C 0.438 174.560 174.600 -0.798 0.000 1.154 187 S CA -0.375 57.292 58.200 -0.888 0.000 0.824 187 S CB 0.875 63.843 63.200 -0.387 0.000 1.118 187 S HN -0.042 nan 8.310 nan 0.000 0.462 188 V N 1.511 121.017 119.914 -0.681 0.000 2.358 188 V HA -0.066 4.054 4.120 0.001 0.000 0.246 188 V C 3.070 179.067 176.094 -0.161 0.000 1.047 188 V CA 2.525 64.661 62.300 -0.273 0.000 1.035 188 V CB -1.623 30.133 31.823 -0.112 0.000 0.658 188 V HN 1.049 nan 8.190 nan 0.000 0.452 189 A N -0.152 122.574 122.820 -0.158 0.000 1.883 189 A HA -0.318 4.003 4.320 0.001 0.000 0.217 189 A C 2.316 179.847 177.584 -0.089 0.000 1.186 189 A CA 2.251 54.228 52.037 -0.100 0.000 0.624 189 A CB -0.568 18.378 19.000 -0.090 0.000 0.822 189 A HN 0.659 nan 8.150 nan 0.000 0.444 190 E N -0.181 119.951 120.200 -0.113 0.000 2.077 190 E HA -0.111 4.240 4.350 0.001 0.000 0.193 190 E C 2.116 178.683 176.600 -0.056 0.000 0.989 190 E CA 1.055 57.407 56.400 -0.079 0.000 0.800 190 E CB -0.285 29.364 29.700 -0.086 0.000 0.746 190 E HN 0.518 nan 8.360 nan 0.000 0.452 191 A N 0.972 123.754 122.820 -0.063 0.000 1.933 191 A HA -0.136 4.184 4.320 0.001 0.000 0.218 191 A C 2.356 179.930 177.584 -0.016 0.000 1.175 191 A CA 1.705 53.731 52.037 -0.018 0.000 0.628 191 A CB -0.693 18.320 19.000 0.020 0.000 0.814 191 A HN 0.351 nan 8.150 nan 0.000 0.444 192 V N -2.661 117.237 119.914 -0.026 0.000 3.406 192 V HA 0.152 4.273 4.120 0.001 0.000 0.263 192 V C 0.868 176.951 176.094 -0.019 0.000 1.172 192 V CA 0.843 63.131 62.300 -0.021 0.000 1.140 192 V CB -1.004 30.806 31.823 -0.022 0.000 0.784 192 V HN 0.298 nan 8.190 nan 0.000 0.467 193 K N 2.459 122.846 120.400 -0.023 0.000 2.430 193 K HA 0.348 4.669 4.320 0.001 0.000 0.280 193 K C 1.248 177.841 176.600 -0.011 0.000 1.063 193 K CA 1.055 57.331 56.287 -0.018 0.000 1.071 193 K CB -0.407 32.080 32.500 -0.021 0.000 0.899 193 K HN 0.917 nan 8.250 nan 0.000 0.473 194 G N 2.414 111.209 108.800 -0.007 0.000 2.166 194 G HA2 -0.265 3.696 3.960 0.001 0.000 0.260 194 G HA3 -0.265 3.696 3.960 0.001 0.000 0.260 194 G C 0.125 175.025 174.900 0.000 0.000 0.986 194 G CA 0.379 45.478 45.100 -0.002 0.000 0.683 194 G HN 0.968 nan 8.290 nan 0.000 0.527 195 V N -3.049 116.864 119.914 -0.003 0.000 2.904 195 V HA 0.676 4.796 4.120 0.001 0.000 0.305 195 V C 1.046 177.143 176.094 0.005 0.000 1.067 195 V CA 0.216 62.514 62.300 -0.003 0.000 1.044 195 V CB 1.525 33.340 31.823 -0.015 0.000 1.050 195 V HN 0.038 nan 8.190 nan 0.000 0.475 196 D N 1.520 121.926 120.400 0.010 0.000 2.271 196 D HA 0.269 4.910 4.640 0.001 0.000 0.206 196 D C 0.439 176.764 176.300 0.042 0.000 0.967 196 D CA 1.268 55.285 54.000 0.029 0.000 0.867 196 D CB 0.641 41.462 40.800 0.035 0.000 0.960 196 D HN 0.566 nan 8.370 nan 0.000 0.509 197 I N 0.929 121.502 120.570 0.004 0.000 2.619 197 I HA 0.314 4.485 4.170 0.001 0.000 0.292 197 I C -0.817 175.250 176.117 -0.084 0.000 1.100 197 I CA -0.693 60.597 61.300 -0.017 0.000 1.043 197 I CB 3.077 41.038 38.000 -0.066 0.000 1.239 197 I HN -0.341 nan 8.210 nan 0.000 0.420 198 I N 4.291 124.808 120.570 -0.089 0.000 2.382 198 I HA 0.318 4.488 4.170 0.001 0.000 0.286 198 I C -0.464 175.589 176.117 -0.107 0.000 1.002 198 I CA -0.263 60.986 61.300 -0.086 0.000 1.135 198 I CB 1.952 39.922 38.000 -0.050 0.000 1.288 198 I HN 0.482 nan 8.210 nan 0.000 0.448 199 T N 3.936 118.422 114.554 -0.114 0.000 2.758 199 T HA 0.389 4.739 4.350 0.001 0.000 0.285 199 T C 0.026 174.717 174.700 -0.016 0.000 0.981 199 T CA -0.497 61.558 62.100 -0.076 0.000 0.965 199 T CB 1.077 69.873 68.868 -0.120 0.000 0.927 199 T HN 0.656 nan 8.240 nan 0.000 0.448 200 T N 0.165 114.725 114.554 0.009 0.000 2.770 200 T HA 0.568 4.919 4.350 0.001 0.000 0.283 200 T C 0.204 174.926 174.700 0.036 0.000 0.988 200 T CA -0.839 61.275 62.100 0.024 0.000 0.957 200 T CB 0.873 69.753 68.868 0.020 0.000 0.930 200 T HN 0.406 nan 8.240 nan 0.000 0.443 201 V N 0.095 120.033 119.914 0.040 0.000 2.656 201 V HA 0.449 4.570 4.120 0.001 0.000 0.312 201 V C 0.426 176.540 176.094 0.032 0.000 1.181 201 V CA -0.587 61.740 62.300 0.045 0.000 1.250 201 V CB -0.902 30.960 31.823 0.065 0.000 1.468 201 V HN 1.076 nan 8.190 nan 0.000 0.651 202 T N -0.871 113.699 114.554 0.026 0.000 2.899 202 T HA 0.823 5.173 4.350 0.001 0.000 0.284 202 T C 0.063 174.771 174.700 0.013 0.000 1.004 202 T CA 0.136 62.247 62.100 0.018 0.000 1.043 202 T CB 2.056 70.939 68.868 0.025 0.000 1.013 202 T HN 1.348 nan 8.240 nan 0.000 0.518 203 A N 2.011 124.835 122.820 0.008 0.000 2.323 203 A HA 0.627 4.947 4.320 0.001 0.000 0.305 203 A C -0.731 176.853 177.584 -0.000 0.000 1.275 203 A CA -0.632 51.409 52.037 0.006 0.000 0.804 203 A CB 0.519 19.526 19.000 0.011 0.000 1.152 203 A HN 0.855 nan 8.150 nan 0.000 0.487 204 D N 2.082 122.477 120.400 -0.008 0.000 2.591 204 D HA 0.094 4.734 4.640 0.001 0.000 0.222 204 D C -0.748 175.528 176.300 -0.039 0.000 1.360 204 D CA -0.323 53.668 54.000 -0.015 0.000 0.967 204 D CB 1.224 42.022 40.800 -0.004 0.000 1.456 204 D HN 0.453 nan 8.370 nan 0.000 0.588 205 K N 2.602 122.973 120.400 -0.049 0.000 2.121 205 K HA 0.534 4.854 4.320 0.001 0.000 0.235 205 K C -0.910 175.624 176.600 -0.109 0.000 1.200 205 K CA 0.037 56.275 56.287 -0.082 0.000 1.115 205 K CB -0.367 32.087 32.500 -0.078 0.000 1.474 205 K HN 0.441 nan 8.250 nan 0.000 0.295 206 A N 2.657 125.393 122.820 -0.141 0.000 2.490 206 A HA 0.246 4.566 4.320 0.001 0.000 0.292 206 A C -1.983 175.496 177.584 -0.175 0.000 1.047 206 A CA -0.900 51.036 52.037 -0.168 0.000 0.632 206 A CB 0.230 19.198 19.000 -0.053 0.000 1.323 206 A HN 0.380 nan 8.150 nan 0.000 0.448 207 Y N 0.822 121.101 120.300 -0.034 0.000 2.584 207 Y HA 0.490 5.041 4.550 0.001 0.000 0.351 207 Y C 0.924 176.805 175.900 -0.031 0.000 1.030 207 Y CA 0.948 59.023 58.100 -0.042 0.000 1.332 207 Y CB 0.559 38.985 38.460 -0.057 0.000 1.148 207 Y HN 0.907 nan 8.280 nan 0.000 0.528 208 A N 1.794 124.679 122.820 0.108 0.000 2.355 208 A HA 0.678 4.998 4.320 0.001 0.000 0.324 208 A C 0.134 177.758 177.584 0.068 0.000 1.117 208 A CA -0.687 51.393 52.037 0.073 0.000 0.785 208 A CB 0.668 19.696 19.000 0.047 0.000 1.254 208 A HN 0.655 nan 8.150 nan 0.000 0.453 209 T N 0.652 115.246 114.554 0.068 0.000 3.326 209 T HA 0.298 4.649 4.350 0.001 0.000 0.274 209 T C 0.973 175.714 174.700 0.069 0.000 1.608 209 T CA -0.355 61.795 62.100 0.083 0.000 1.433 209 T CB -0.605 68.337 68.868 0.124 0.000 1.034 209 T HN 0.389 nan 8.240 nan 0.000 0.694 210 I N 1.018 121.623 120.570 0.058 0.000 2.151 210 I HA -0.035 4.136 4.170 0.001 0.000 0.243 210 I C 0.991 177.132 176.117 0.040 0.000 1.080 210 I CA 1.063 62.395 61.300 0.053 0.000 1.339 210 I CB -0.560 37.472 38.000 0.053 0.000 1.039 210 I HN 0.476 nan 8.210 nan 0.000 0.409 211 I N 1.597 122.192 120.570 0.042 0.000 2.378 211 I HA 0.209 4.380 4.170 0.001 0.000 0.291 211 I C 0.420 176.563 176.117 0.044 0.000 0.992 211 I CA -0.255 61.063 61.300 0.029 0.000 1.154 211 I CB 1.170 39.184 38.000 0.022 0.000 1.315 211 I HN 0.109 nan 8.210 nan 0.000 0.448 212 T N 2.959 117.517 114.554 0.008 0.000 2.940 212 T HA 0.492 4.842 4.350 0.001 0.000 0.288 212 T C -1.991 172.667 174.700 -0.070 0.000 1.033 212 T CA -1.870 60.208 62.100 -0.037 0.000 1.033 212 T CB 1.962 70.789 68.868 -0.069 0.000 1.079 212 T HN 0.229 nan 8.240 nan 0.000 0.496 213 P HA -0.103 nan 4.420 nan 0.000 0.216 213 P C 0.566 177.824 177.300 -0.070 0.000 1.150 213 P CA 1.242 64.282 63.100 -0.099 0.000 0.843 213 P CB -0.155 31.452 31.700 -0.155 0.000 0.787 217 E N 2.101 122.305 120.200 0.008 0.000 2.266 217 E HA 0.518 4.868 4.350 0.001 0.000 0.268 217 E C -2.507 174.105 176.600 0.020 0.000 0.879 217 E CA -1.862 54.544 56.400 0.010 0.000 0.762 217 E CB 2.337 32.041 29.700 0.007 0.000 1.199 217 E HN 0.300 nan 8.360 nan 0.000 0.422 218 P HA 0.131 nan 4.420 nan 0.000 0.264 218 P C -0.028 177.291 177.300 0.033 0.000 1.183 218 P CA 0.715 63.831 63.100 0.027 0.000 0.763 218 P CB 0.430 32.142 31.700 0.020 0.000 0.807 222 L N 4.849 125.784 121.223 -0.481 0.000 2.287 222 L HA 0.351 4.691 4.340 0.001 0.000 0.287 222 L C 0.491 177.108 176.870 -0.421 0.000 1.022 222 L CA -0.132 54.511 54.840 -0.329 0.000 0.814 222 L CB 1.346 43.339 42.059 -0.111 0.000 1.217 222 L HN 0.748 nan 8.230 nan 0.000 0.420 223 N N 3.038 121.606 118.700 -0.220 0.000 2.918 223 N HA 0.370 5.110 4.740 0.001 0.000 0.247 223 N C -0.660 174.882 175.510 0.054 0.000 1.117 223 N CA -0.364 52.721 53.050 0.059 0.000 1.005 223 N CB 0.743 39.346 38.487 0.194 0.000 1.297 223 N HN 0.726 nan 8.380 nan 0.000 0.513 224 A N 3.399 126.230 122.820 0.019 0.000 2.527 224 A HA 0.289 4.610 4.320 0.001 0.000 0.313 224 A C 0.858 178.425 177.584 -0.029 0.000 1.410 224 A CA -0.464 51.567 52.037 -0.010 0.000 1.060 224 A CB 0.367 19.352 19.000 -0.025 0.000 1.137 224 A HN 0.502 nan 8.150 nan 0.000 0.542 225 V N 2.891 122.815 119.914 0.015 0.000 3.085 225 V HA 0.026 4.147 4.120 0.001 0.000 0.245 225 V C 2.578 178.682 176.094 0.016 0.000 1.114 225 V CA 1.551 63.864 62.300 0.021 0.000 1.108 225 V CB -0.605 31.269 31.823 0.085 0.000 0.798 225 V HN 0.819 nan 8.190 nan 0.000 0.471 226 G N 0.905 109.716 108.800 0.019 0.000 2.446 226 G HA2 -0.097 3.864 3.960 0.001 0.000 0.217 226 G HA3 -0.097 3.864 3.960 0.001 0.000 0.217 226 G C 0.969 175.870 174.900 0.002 0.000 1.168 226 G CA 0.839 45.948 45.100 0.016 0.000 0.771 226 G HN 0.626 nan 8.290 nan 0.000 0.551 227 G N 0.387 109.182 108.800 -0.007 0.000 2.380 227 G HA2 0.416 4.376 3.960 0.001 0.000 0.262 227 G HA3 0.416 4.376 3.960 0.001 0.000 0.262 227 G C -0.140 174.750 174.900 -0.017 0.000 1.243 227 G CA 0.401 45.490 45.100 -0.018 0.000 0.865 227 G HN 0.338 nan 8.290 nan 0.000 0.513 228 D N -1.222 119.170 120.400 -0.014 0.000 2.783 228 D HA 0.141 4.782 4.640 0.001 0.000 0.306 228 D C 0.229 176.539 176.300 0.016 0.000 1.633 228 D CA -0.194 53.807 54.000 0.003 0.000 0.796 228 D CB -0.816 39.991 40.800 0.011 0.000 1.230 228 D HN 0.690 nan 8.370 nan 0.000 0.441 229 C N -2.919 116.384 119.300 0.005 0.000 3.275 229 C HA 0.764 5.224 4.460 0.001 0.000 0.340 229 C C -2.994 171.978 174.990 -0.030 0.000 1.366 229 C CA -1.690 57.349 59.018 0.035 0.000 1.227 229 C CB 1.232 29.040 27.740 0.113 0.000 1.512 229 C HN -0.107 nan 8.230 nan 0.000 0.461 230 P HA 0.353 nan 4.420 nan 0.000 0.264 230 P C 1.000 178.153 177.300 -0.245 0.000 1.193 230 P CA 2.766 65.796 63.100 -0.118 0.000 0.763 230 P CB 0.293 31.908 31.700 -0.141 0.000 0.810 231 G N 2.091 110.672 108.800 -0.365 0.000 2.162 231 G HA2 -0.287 3.674 3.960 0.001 0.000 0.260 231 G HA3 -0.287 3.674 3.960 0.001 0.000 0.260 231 G C 0.166 174.564 174.900 -0.837 0.000 0.976 231 G CA 0.153 44.703 45.100 -0.916 0.000 0.655 231 G HN 0.660 nan 8.290 nan 0.000 0.533 232 K N 1.090 121.232 120.400 -0.431 0.000 2.575 232 K HA 0.556 4.877 4.320 0.001 0.000 0.236 232 K C 0.006 176.527 176.600 -0.131 0.000 0.976 232 K CA 0.129 56.266 56.287 -0.249 0.000 0.985 232 K CB 0.742 33.156 32.500 -0.144 0.000 1.198 232 K HN 0.368 nan 8.250 nan 0.000 0.464 233 T N -0.576 113.930 114.554 -0.081 0.000 2.901 233 T HA 0.409 4.760 4.350 0.001 0.000 0.293 233 T C 0.342 175.054 174.700 0.020 0.000 1.084 233 T CA -0.751 61.351 62.100 0.004 0.000 1.008 233 T CB 1.817 70.735 68.868 0.083 0.000 1.170 233 T HN 0.494 nan 8.240 nan 0.000 0.509 234 E N -0.172 120.040 120.200 0.021 0.000 2.474 234 E HA 0.304 4.655 4.350 0.001 0.000 0.215 234 E C -0.075 176.546 176.600 0.036 0.000 0.867 234 E CA -0.045 56.372 56.400 0.028 0.000 1.135 234 E CB 0.582 30.294 29.700 0.020 0.000 1.147 234 E HN 0.489 nan 8.360 nan 0.000 0.534 235 L N 1.819 123.060 121.223 0.030 0.000 2.317 235 L HA 0.338 4.678 4.340 0.001 0.000 0.281 235 L C 0.320 177.218 176.870 0.045 0.000 1.024 235 L CA -0.955 53.909 54.840 0.040 0.000 0.810 235 L CB 1.175 43.248 42.059 0.023 0.000 1.240 235 L HN 0.168 nan 8.230 nan 0.000 0.427 236 H N 1.931 120.992 119.070 -0.016 0.000 2.815 236 H HA 0.065 4.622 4.556 0.001 0.000 0.350 236 H C 0.725 176.022 175.328 -0.052 0.000 1.080 236 H CA 0.508 56.538 56.048 -0.029 0.000 1.433 236 H CB 1.795 31.541 29.762 -0.026 0.000 1.432 236 H HN 0.836 nan 8.280 nan 0.000 0.592 237 A N 4.432 127.119 122.820 -0.221 0.000 1.948 237 A HA -0.209 4.112 4.320 0.001 0.000 0.220 237 A C 1.857 179.460 177.584 0.032 0.000 1.177 237 A CA 1.814 53.775 52.037 -0.127 0.000 0.636 237 A CB -0.166 18.698 19.000 -0.225 0.000 0.815 237 A HN 0.790 nan 8.150 nan 0.000 0.449 238 D N -0.562 120.032 120.400 0.322 0.000 2.350 238 D HA -0.021 4.619 4.640 0.001 0.000 0.216 238 D C 1.857 178.208 176.300 0.085 0.000 0.968 238 D CA 0.745 54.844 54.000 0.166 0.000 0.894 238 D CB -0.104 40.765 40.800 0.115 0.000 0.909 238 D HN 0.268 nan 8.370 nan 0.000 0.520 239 V N 0.752 120.724 119.914 0.097 0.000 2.358 239 V HA -0.182 3.938 4.120 0.001 0.000 0.246 239 V C 2.510 178.636 176.094 0.053 0.000 1.047 239 V CA 1.018 63.351 62.300 0.055 0.000 1.035 239 V CB -0.287 31.569 31.823 0.055 0.000 0.658 239 V HN 0.207 nan 8.190 nan 0.000 0.452 240 L N -0.592 120.643 121.223 0.021 0.000 2.141 240 L HA -0.111 4.229 4.340 0.001 0.000 0.209 240 L C 2.640 179.594 176.870 0.140 0.000 1.094 240 L CA 1.367 56.219 54.840 0.020 0.000 0.763 240 L CB -0.606 41.341 42.059 -0.187 0.000 0.908 240 L HN 0.208 nan 8.230 nan 0.000 0.437 241 R N 0.081 120.634 120.500 0.089 0.000 2.237 241 R HA -0.051 4.289 4.340 0.001 0.000 0.219 241 R C 0.948 177.344 176.300 0.160 0.000 1.080 241 R CA 0.651 56.868 56.100 0.196 0.000 0.995 241 R CB -0.218 30.150 30.300 0.114 0.000 0.875 241 R HN 0.415 nan 8.270 nan 0.000 0.462 242 N N -0.004 118.763 118.700 0.112 0.000 2.279 242 N HA 0.165 4.906 4.740 0.001 0.000 0.226 242 N C -0.667 174.897 175.510 0.090 0.000 1.126 242 N CA 0.126 53.225 53.050 0.081 0.000 0.846 242 N CB 1.356 39.874 38.487 0.052 0.000 1.050 242 N HN 0.108 nan 8.380 nan 0.000 0.502 243 A N 0.226 123.120 122.820 0.124 0.000 2.593 243 A HA 0.569 4.889 4.320 0.001 0.000 0.290 243 A C -0.758 176.887 177.584 0.101 0.000 1.126 243 A CA -0.741 51.369 52.037 0.122 0.000 0.695 243 A CB 1.811 20.894 19.000 0.139 0.000 1.290 243 A HN 0.167 nan 8.150 nan 0.000 0.414 244 R N 0.671 121.221 120.500 0.085 0.000 2.229 244 R HA 0.580 4.921 4.340 0.001 0.000 0.328 244 R C -1.540 174.703 176.300 -0.096 0.000 1.009 244 R CA -0.194 55.866 56.100 -0.067 0.000 0.864 244 R CB 0.788 31.076 30.300 -0.019 0.000 1.085 244 R HN 0.483 nan 8.270 nan 0.000 0.453 245 V N 6.193 125.976 119.914 -0.219 0.000 2.398 245 V HA 0.437 4.558 4.120 0.001 0.000 0.286 245 V C -0.588 175.317 176.094 -0.315 0.000 1.026 245 V CA -0.509 61.752 62.300 -0.065 0.000 0.868 245 V CB 1.175 33.100 31.823 0.172 0.000 0.982 245 V HN 0.589 nan 8.190 nan 0.000 0.443 246 F N 3.985 124.053 119.950 0.197 0.000 2.480 246 F HA 0.793 5.320 4.527 0.001 0.000 0.329 246 F C 0.219 176.190 175.800 0.285 0.000 1.091 246 F CA -0.829 57.304 58.000 0.221 0.000 0.972 246 F CB 2.045 41.199 39.000 0.257 0.000 1.150 246 F HN 0.430 nan 8.300 nan 0.000 0.467 247 V N -0.679 119.459 119.914 0.374 0.000 3.141 247 V HA 0.616 4.737 4.120 0.001 0.000 0.312 247 V C -0.065 176.241 176.094 0.354 0.000 1.157 247 V CA -0.739 61.733 62.300 0.286 0.000 1.041 247 V CB 1.863 33.765 31.823 0.132 0.000 1.071 247 V HN 0.808 nan 8.190 nan 0.000 0.441 248 E N 0.121 120.513 120.200 0.320 0.000 2.081 248 E HA 0.158 4.509 4.350 0.001 0.000 0.213 248 E C -0.628 176.112 176.600 0.233 0.000 0.921 248 E CA 0.596 57.231 56.400 0.391 0.000 0.936 248 E CB 0.040 30.009 29.700 0.448 0.000 0.981 248 E HN 0.723 nan 8.360 nan 0.000 0.502 249 Y N 2.239 122.473 120.300 -0.110 0.000 2.504 249 Y HA 0.092 4.642 4.550 0.001 0.000 0.339 249 Y C 0.947 176.822 175.900 -0.042 0.000 0.974 249 Y CA -0.721 57.264 58.100 -0.191 0.000 1.232 249 Y CB 0.562 38.404 38.460 -1.031 0.000 1.108 249 Y HN 0.233 nan 8.280 nan 0.000 0.509 250 E N 5.642 125.722 120.200 -0.201 0.000 2.086 250 E HA -0.208 4.142 4.350 0.001 0.000 0.200 250 E C -1.053 175.382 176.600 -0.275 0.000 1.012 250 E CA 2.018 58.306 56.400 -0.187 0.000 0.812 250 E CB -0.677 28.957 29.700 -0.110 0.000 0.743 250 E HN 0.593 nan 8.360 nan 0.000 0.453 251 P HA -0.143 nan 4.420 nan 0.000 0.216 251 P C 1.405 178.613 177.300 -0.154 0.000 1.150 251 P CA 1.596 64.490 63.100 -0.344 0.000 0.837 251 P CB -0.153 31.265 31.700 -0.470 0.000 0.786 252 Q N -1.047 118.683 119.800 -0.117 0.000 2.096 252 Q HA -0.082 4.258 4.340 0.001 0.000 0.197 252 Q C 1.655 177.688 176.000 0.055 0.000 0.964 252 Q CA 1.599 57.456 55.803 0.090 0.000 0.838 252 Q CB -0.431 28.485 28.738 0.296 0.000 0.906 252 Q HN 0.124 nan 8.270 nan 0.000 0.444 253 T N 1.022 115.590 114.554 0.023 0.000 2.915 253 T HA -0.034 4.316 4.350 0.001 0.000 0.269 253 T C 1.630 176.337 174.700 0.011 0.000 1.071 253 T CA 0.533 62.648 62.100 0.025 0.000 1.132 253 T CB -0.042 68.842 68.868 0.026 0.000 0.878 253 T HN 0.194 nan 8.240 nan 0.000 0.479 254 R N 0.726 121.223 120.500 -0.005 0.000 2.152 254 R HA 0.092 4.433 4.340 0.001 0.000 0.232 254 R C 2.160 178.464 176.300 0.008 0.000 1.117 254 R CA 0.901 57.002 56.100 0.001 0.000 0.981 254 R CB -0.561 29.733 30.300 -0.010 0.000 0.870 254 R HN 0.476 nan 8.270 nan 0.000 0.451 255 I N -0.128 120.452 120.570 0.016 0.000 2.628 255 I HA -0.114 4.056 4.170 0.001 0.000 0.255 255 I C 1.337 177.469 176.117 0.026 0.000 1.119 255 I CA 0.955 62.270 61.300 0.024 0.000 1.448 255 I CB 0.003 38.026 38.000 0.038 0.000 1.133 255 I HN 0.098 nan 8.210 nan 0.000 0.438 256 E N 0.760 120.981 120.200 0.034 0.000 2.431 256 E HA 0.167 4.518 4.350 0.001 0.000 0.200 256 E C 1.173 177.781 176.600 0.013 0.000 0.995 256 E CA -0.031 56.387 56.400 0.030 0.000 0.915 256 E CB 0.268 30.000 29.700 0.053 0.000 0.930 256 E HN 0.376 nan 8.360 nan 0.000 0.496 257 G N 1.000 109.805 108.800 0.009 0.000 2.563 257 G HA2 -0.010 3.951 3.960 0.001 0.000 0.283 257 G HA3 -0.010 3.951 3.960 0.001 0.000 0.283 257 G C 0.625 175.519 174.900 -0.011 0.000 1.309 257 G CA -0.404 44.692 45.100 -0.007 0.000 1.022 257 G HN -0.111 nan 8.290 nan 0.000 0.501 258 E N -0.279 119.908 120.200 -0.022 0.000 2.160 258 E HA -0.182 4.168 4.350 0.001 0.000 0.195 258 E C 2.417 178.981 176.600 -0.061 0.000 0.991 258 E CA 1.005 57.388 56.400 -0.029 0.000 0.810 258 E CB -0.260 29.421 29.700 -0.032 0.000 0.742 258 E HN 0.662 nan 8.360 nan 0.000 0.466 259 I N 0.050 120.584 120.570 -0.059 0.000 3.241 259 I HA -0.178 3.992 4.170 0.001 0.000 0.280 259 I C 2.186 178.257 176.117 -0.076 0.000 1.320 259 I CA 0.795 62.035 61.300 -0.100 0.000 1.413 259 I CB -0.641 37.351 38.000 -0.013 0.000 1.060 259 I HN -0.016 nan 8.210 nan 0.000 0.500 260 Q N 1.636 121.415 119.800 -0.034 0.000 2.364 260 Q HA -0.185 4.156 4.340 0.001 0.000 0.207 260 Q C 1.530 177.512 176.000 -0.030 0.000 0.970 260 Q CA 1.151 56.948 55.803 -0.010 0.000 0.888 260 Q CB -0.436 28.318 28.738 0.027 0.000 0.951 260 Q HN 0.702 nan 8.270 nan 0.000 0.469 261 Q N 0.375 120.131 119.800 -0.072 0.000 2.403 261 Q HA 0.262 4.603 4.340 0.001 0.000 0.203 261 Q C 0.033 175.932 176.000 -0.170 0.000 0.932 261 Q CA 0.054 55.782 55.803 -0.124 0.000 0.945 261 Q CB 0.449 29.096 28.738 -0.151 0.000 1.045 261 Q HN 0.340 nan 8.270 nan 0.000 0.511 262 L N 0.446 121.555 121.223 -0.189 0.000 2.304 262 L HA 0.491 4.832 4.340 0.001 0.000 0.268 262 L C -2.207 174.614 176.870 -0.080 0.000 1.010 262 L CA -2.634 52.069 54.840 -0.228 0.000 0.813 262 L CB 0.811 42.531 42.059 -0.565 0.000 1.315 262 L HN -0.198 nan 8.230 nan 0.000 0.445 263 P HA -0.020 nan 4.420 nan 0.000 0.266 263 P C -0.003 177.343 177.300 0.076 0.000 1.193 263 P CA 0.052 63.180 63.100 0.047 0.000 0.770 263 P CB 0.677 32.429 31.700 0.087 0.000 0.836 264 A N 2.911 125.758 122.820 0.046 0.000 2.070 264 A HA -0.175 4.145 4.320 0.001 0.000 0.220 264 A C 1.483 179.101 177.584 0.057 0.000 1.159 264 A CA 1.794 53.856 52.037 0.042 0.000 0.656 264 A CB -0.856 18.157 19.000 0.021 0.000 0.800 264 A HN 0.695 nan 8.150 nan 0.000 0.453 265 D N -1.868 118.571 120.400 0.064 0.000 2.339 265 D HA -0.006 4.635 4.640 0.001 0.000 0.217 265 D C 0.427 176.762 176.300 0.058 0.000 1.050 265 D CA -0.472 53.554 54.000 0.043 0.000 0.856 265 D CB -0.468 40.346 40.800 0.022 0.000 0.922 265 D HN 0.312 nan 8.370 nan 0.000 0.518 266 F N 4.408 124.339 119.950 -0.032 0.000 2.612 266 F HA 0.103 4.631 4.527 0.001 0.000 0.389 266 F C -1.799 173.972 175.800 -0.049 0.000 1.055 266 F CA -1.874 56.104 58.000 -0.037 0.000 1.232 266 F CB 0.337 39.316 39.000 -0.034 0.000 1.044 266 F HN -0.154 nan 8.300 nan 0.000 0.560 267 P HA 0.172 nan 4.420 nan 0.000 0.271 267 P C -1.067 175.967 177.300 -0.444 0.000 1.220 267 P CA 0.045 62.862 63.100 -0.473 0.000 0.768 267 P CB 1.193 32.619 31.700 -0.458 0.000 0.848 268 V N 1.481 121.263 119.914 -0.220 0.000 3.102 268 V HA 0.698 4.818 4.120 0.001 0.000 0.312 268 V C -0.697 175.274 176.094 -0.206 0.000 1.135 268 V CA -1.046 61.153 62.300 -0.167 0.000 1.022 268 V CB 2.173 33.984 31.823 -0.019 0.000 1.056 268 V HN 0.238 nan 8.190 nan 0.000 0.436 269 V N 1.409 121.168 119.914 -0.259 0.000 2.540 269 V HA 0.466 4.587 4.120 0.001 0.000 0.302 269 V C -0.807 175.259 176.094 -0.047 0.000 1.035 269 V CA -0.442 61.725 62.300 -0.221 0.000 0.873 269 V CB 1.510 33.081 31.823 -0.420 0.000 0.992 269 V HN 0.976 nan 8.190 nan 0.000 0.428 270 D N 3.485 123.827 120.400 -0.097 0.000 2.343 270 D HA 0.112 4.753 4.640 0.001 0.000 0.255 270 D C 0.939 177.175 176.300 -0.107 0.000 1.187 270 D CA -0.242 53.691 54.000 -0.112 0.000 0.875 270 D CB 2.118 42.750 40.800 -0.281 0.000 1.136 270 D HN 0.405 nan 8.370 nan 0.000 0.469 271 L N 5.096 126.370 121.223 0.085 0.000 2.042 271 L HA -0.144 4.196 4.340 0.001 0.000 0.210 271 L C 2.198 179.092 176.870 0.041 0.000 1.076 271 L CA 1.469 56.377 54.840 0.112 0.000 0.749 271 L CB -0.592 41.593 42.059 0.210 0.000 0.893 271 L HN 0.663 nan 8.230 nan 0.000 0.432 272 W N 0.044 121.273 121.300 -0.118 0.000 2.374 272 W HA -0.192 4.469 4.660 0.001 0.000 0.288 272 W C 1.911 178.384 176.519 -0.077 0.000 1.218 272 W CA 0.964 58.254 57.345 -0.091 0.000 1.245 272 W CB -1.103 28.049 29.460 -0.513 0.000 1.126 272 W HN 0.168 nan 8.180 nan 0.000 0.545 273 R N 0.764 120.645 120.500 -1.032 0.000 2.148 273 R HA -0.048 4.293 4.340 0.001 0.000 0.223 273 R C 2.362 178.431 176.300 -0.385 0.000 1.088 273 R CA 1.393 56.909 56.100 -0.975 0.000 0.985 273 R CB -0.453 29.218 30.300 -1.049 0.000 0.880 273 R HN 0.106 nan 8.270 nan 0.000 0.451 274 V N 1.507 121.284 119.914 -0.228 0.000 2.358 274 V HA -0.191 3.929 4.120 0.001 0.000 0.246 274 V C 2.229 178.266 176.094 -0.094 0.000 1.047 274 V CA 1.531 63.763 62.300 -0.112 0.000 1.035 274 V CB -0.347 31.434 31.823 -0.070 0.000 0.658 274 V HN 0.266 nan 8.190 nan 0.000 0.452 275 L N -0.699 120.487 121.223 -0.060 0.000 2.191 275 L HA -0.096 4.245 4.340 0.001 0.000 0.212 275 L C 2.608 179.492 176.870 0.024 0.000 1.103 275 L CA 1.101 55.935 54.840 -0.009 0.000 0.769 275 L CB -0.532 41.564 42.059 0.062 0.000 0.908 275 L HN 0.189 nan 8.230 nan 0.000 0.438 276 R N 0.334 120.846 120.500 0.019 0.000 2.275 276 R HA 0.068 4.409 4.340 0.001 0.000 0.199 276 R C 1.287 177.579 176.300 -0.014 0.000 0.989 276 R CA 0.782 56.907 56.100 0.041 0.000 1.016 276 R CB -0.199 30.138 30.300 0.062 0.000 0.918 276 R HN 0.454 nan 8.270 nan 0.000 0.473 277 G N 1.242 110.010 108.800 -0.053 0.000 2.147 277 G HA2 -0.240 3.721 3.960 0.001 0.000 0.244 277 G HA3 -0.240 3.721 3.960 0.001 0.000 0.244 277 G C 0.600 175.460 174.900 -0.067 0.000 1.005 277 G CA 0.452 45.521 45.100 -0.051 0.000 0.713 277 G HN 0.300 nan 8.290 nan 0.000 0.515 278 E N -0.775 119.356 120.200 -0.115 0.000 2.318 278 E HA 0.106 4.456 4.350 0.001 0.000 0.193 278 E C 1.107 177.633 176.600 -0.123 0.000 0.998 278 E CA 1.298 57.622 56.400 -0.127 0.000 0.859 278 E CB 0.589 30.167 29.700 -0.204 0.000 0.812 278 E HN 0.490 nan 8.360 nan 0.000 0.492 279 T N -0.121 114.359 114.554 -0.124 0.000 2.868 279 T HA 0.238 4.588 4.350 0.001 0.000 0.306 279 T C -1.315 173.362 174.700 -0.039 0.000 1.224 279 T CA -0.665 61.383 62.100 -0.088 0.000 1.012 279 T CB 1.650 70.448 68.868 -0.118 0.000 1.221 279 T HN -0.196 nan 8.240 nan 0.000 0.499 280 E N 0.824 121.023 120.200 -0.003 0.000 2.373 280 E HA 0.462 4.812 4.350 0.001 0.000 0.263 280 E C 0.788 177.474 176.600 0.143 0.000 1.073 280 E CA -0.227 56.195 56.400 0.036 0.000 0.894 280 E CB 0.961 30.681 29.700 0.033 0.000 1.008 280 E HN 0.710 nan 8.360 nan 0.000 0.420 281 G N 1.771 110.618 108.800 0.078 0.000 2.964 281 G HA2 0.004 3.965 3.960 0.001 0.000 0.191 281 G HA3 0.004 3.965 3.960 0.001 0.000 0.191 281 G C -0.066 174.920 174.900 0.143 0.000 1.978 281 G CA -0.270 44.841 45.100 0.018 0.000 0.861 281 G HN 0.457 nan 8.290 nan 0.000 0.584 282 R N 0.669 121.165 120.500 -0.005 0.000 2.491 282 R HA 0.252 4.593 4.340 0.001 0.000 0.283 282 R C 0.784 177.115 176.300 0.053 0.000 1.072 282 R CA 0.261 56.393 56.100 0.053 0.000 1.048 282 R CB 0.536 30.828 30.300 -0.013 0.000 0.983 282 R HN 0.491 nan 8.270 nan 0.000 0.450 283 Q N 1.180 121.021 119.800 0.069 0.000 2.350 283 Q HA 0.153 4.493 4.340 0.001 0.000 0.225 283 Q C -0.207 175.809 176.000 0.027 0.000 0.878 283 Q CA 0.010 55.837 55.803 0.041 0.000 0.935 283 Q CB 1.167 29.929 28.738 0.040 0.000 1.099 283 Q HN 0.570 nan 8.270 nan 0.000 0.527 284 S N -0.830 114.890 115.700 0.032 0.000 2.565 284 S HA 0.148 4.618 4.470 0.001 0.000 0.269 284 S C -0.738 173.879 174.600 0.027 0.000 1.153 284 S CA -0.658 57.556 58.200 0.024 0.000 0.835 284 S CB 1.331 64.545 63.200 0.023 0.000 1.122 284 S HN 0.003 nan 8.310 nan 0.000 0.462 285 D N 1.835 122.247 120.400 0.020 0.000 2.178 285 D HA -0.053 4.588 4.640 0.001 0.000 0.202 285 D C 1.870 178.187 176.300 0.028 0.000 0.974 285 D CA 1.804 55.817 54.000 0.021 0.000 0.841 285 D CB -0.226 40.583 40.800 0.014 0.000 0.953 285 D HN 0.582 nan 8.370 nan 0.000 0.478 286 S N -0.520 115.196 115.700 0.028 0.000 2.558 286 S HA -0.046 4.424 4.470 0.001 0.000 0.217 286 S C 0.995 175.619 174.600 0.041 0.000 0.975 286 S CA -0.255 57.963 58.200 0.030 0.000 0.912 286 S CB 0.039 63.252 63.200 0.023 0.000 0.776 286 S HN 0.199 nan 8.310 nan 0.000 0.526 287 Q N 1.129 120.959 119.800 0.050 0.000 2.421 287 Q HA 0.299 4.640 4.340 0.001 0.000 0.255 287 Q C -1.171 174.883 176.000 0.089 0.000 1.013 287 Q CA -0.117 55.727 55.803 0.068 0.000 0.895 287 Q CB 0.746 29.532 28.738 0.079 0.000 1.271 287 Q HN 0.247 nan 8.270 nan 0.000 0.460 288 V N 3.632 123.606 119.914 0.100 0.000 2.398 288 V HA 0.338 4.458 4.120 0.001 0.000 0.286 288 V C -0.058 176.143 176.094 0.179 0.000 1.026 288 V CA -0.467 61.904 62.300 0.118 0.000 0.868 288 V CB 1.331 33.208 31.823 0.089 0.000 0.982 288 V HN 0.977 nan 8.190 nan 0.000 0.443 289 T N 2.257 116.958 114.554 0.244 0.000 2.888 289 T HA 0.810 5.160 4.350 0.001 0.000 0.284 289 T C -0.772 174.127 174.700 0.332 0.000 1.017 289 T CA -0.774 61.563 62.100 0.396 0.000 1.022 289 T CB 1.881 71.036 68.868 0.478 0.000 1.013 289 T HN 0.279 nan 8.240 nan 0.000 0.465 290 V N 3.261 123.415 119.914 0.399 0.000 2.525 290 V HA 0.470 4.590 4.120 0.001 0.000 0.299 290 V C -1.193 175.174 176.094 0.454 0.000 1.034 290 V CA -0.952 61.503 62.300 0.259 0.000 0.863 290 V CB 1.496 33.421 31.823 0.171 0.000 0.999 290 V HN 0.929 nan 8.190 nan 0.000 0.423 291 F N 4.604 124.658 119.950 0.174 0.000 2.350 291 F HA 0.484 5.012 4.527 0.001 0.000 0.365 291 F C 0.340 176.235 175.800 0.158 0.000 1.122 291 F CA -1.394 56.752 58.000 0.244 0.000 1.139 291 F CB 0.787 39.936 39.000 0.250 0.000 1.220 291 F HN 0.560 nan 8.300 nan 0.000 0.499 292 D N 4.469 124.827 120.400 -0.069 0.000 2.517 292 D HA 0.029 4.669 4.640 0.001 0.000 0.220 292 D C -0.400 175.640 176.300 -0.434 0.000 1.158 292 D CA 0.314 54.212 54.000 -0.169 0.000 0.992 292 D CB 0.262 41.049 40.800 -0.021 0.000 1.058 292 D HN 0.360 nan 8.370 nan 0.000 0.516 293 S N 2.336 117.653 115.700 -0.638 0.000 2.475 293 S HA 0.317 4.787 4.470 0.001 0.000 0.281 293 S C 0.990 175.470 174.600 -0.200 0.000 1.198 293 S CA -0.588 57.233 58.200 -0.633 0.000 1.063 293 S CB 0.867 63.664 63.200 -0.672 0.000 0.972 293 S HN 0.326 nan 8.310 nan 0.000 0.486 294 V N 2.048 121.918 119.914 -0.073 0.000 3.485 294 V HA 0.687 4.807 4.120 0.001 0.000 0.280 294 V C 0.762 176.905 176.094 0.081 0.000 1.495 294 V CA 0.360 62.669 62.300 0.015 0.000 1.018 294 V CB -0.623 31.222 31.823 0.038 0.000 0.818 294 V HN 1.384 nan 8.190 nan 0.000 0.436 295 G N 0.686 109.571 108.800 0.141 0.000 2.907 295 G HA2 0.149 4.109 3.960 0.001 0.000 0.686 295 G HA3 0.149 4.109 3.960 0.001 0.000 0.686 295 G C -1.342 173.747 174.900 0.316 0.000 1.115 295 G CA -0.084 45.135 45.100 0.198 0.000 0.760 295 G HN 1.250 nan 8.290 nan 0.000 0.620 296 F N 2.227 122.256 119.950 0.132 0.000 2.608 296 F HA 0.725 5.253 4.527 0.001 0.000 0.309 296 F C 1.118 176.918 175.800 0.001 0.000 1.103 296 F CA 0.089 58.141 58.000 0.087 0.000 0.954 296 F CB 1.583 40.689 39.000 0.177 0.000 1.267 296 F HN 1.294 nan 8.300 nan 0.000 0.444 297 A N 3.954 126.226 122.820 -0.913 0.000 1.997 297 A HA -0.216 4.104 4.320 0.001 0.000 0.221 297 A C 1.870 179.029 177.584 -0.709 0.000 1.172 297 A CA 2.240 53.818 52.037 -0.765 0.000 0.645 297 A CB -0.852 17.671 19.000 -0.794 0.000 0.813 297 A HN 0.853 nan 8.150 nan 0.000 0.454 298 L N 0.086 120.690 121.223 -1.032 0.000 2.079 298 L HA -0.182 4.158 4.340 0.001 0.000 0.210 298 L C 2.098 178.875 176.870 -0.154 0.000 1.081 298 L CA 2.501 56.937 54.840 -0.673 0.000 0.752 298 L CB -0.676 40.940 42.059 -0.738 0.000 0.896 298 L HN 0.548 nan 8.230 nan 0.000 0.433 299 E N -0.675 119.549 120.200 0.040 0.000 2.110 299 E HA -0.202 4.148 4.350 0.001 0.000 0.193 299 E C 1.720 178.369 176.600 0.082 0.000 0.988 299 E CA 1.352 57.858 56.400 0.177 0.000 0.804 299 E CB -0.153 29.692 29.700 0.242 0.000 0.745 299 E HN 0.593 nan 8.360 nan 0.000 0.458 300 D N -0.101 120.297 120.400 -0.003 0.000 2.183 300 D HA -0.142 4.498 4.640 0.001 0.000 0.203 300 D C 1.739 178.038 176.300 -0.001 0.000 0.969 300 D CA 0.693 54.682 54.000 -0.019 0.000 0.842 300 D CB -0.186 40.566 40.800 -0.080 0.000 0.957 300 D HN 0.248 nan 8.370 nan 0.000 0.484 301 Y N 2.265 122.464 120.300 -0.167 0.000 2.145 301 Y HA -0.249 4.302 4.550 0.001 0.000 0.286 301 Y C 2.311 178.181 175.900 -0.049 0.000 1.145 301 Y CA 2.003 60.016 58.100 -0.146 0.000 1.148 301 Y CB -0.452 37.855 38.460 -0.256 0.000 0.981 301 Y HN -0.168 nan 8.280 nan 0.000 0.507 302 T N -0.177 114.481 114.554 0.173 0.000 2.708 302 T HA -0.221 4.129 4.350 0.001 0.000 0.266 302 T C 1.954 176.680 174.700 0.043 0.000 1.037 302 T CA 1.658 63.823 62.100 0.109 0.000 1.146 302 T CB -0.908 68.070 68.868 0.184 0.000 0.865 302 T HN 0.320 nan 8.240 nan 0.000 0.435 303 V N 0.945 120.902 119.914 0.073 0.000 2.515 303 V HA -0.020 4.101 4.120 0.001 0.000 0.250 303 V C 2.231 178.395 176.094 0.117 0.000 1.058 303 V CA 1.290 63.673 62.300 0.138 0.000 1.064 303 V CB -0.484 31.439 31.823 0.167 0.000 0.675 303 V HN 0.453 nan 8.190 nan 0.000 0.461 304 L N -0.494 120.735 121.223 0.010 0.000 2.056 304 L HA -0.134 4.206 4.340 0.001 0.000 0.207 304 L C 2.809 179.641 176.870 -0.063 0.000 1.078 304 L CA 1.786 56.608 54.840 -0.030 0.000 0.749 304 L CB -0.508 41.499 42.059 -0.086 0.000 0.901 304 L HN 0.232 nan 8.230 nan 0.000 0.433 305 R N -1.355 119.062 120.500 -0.138 0.000 2.075 305 R HA -0.207 4.133 4.340 0.001 0.000 0.232 305 R C 2.283 178.559 176.300 -0.040 0.000 1.126 305 R CA 1.600 57.617 56.100 -0.139 0.000 0.963 305 R CB -0.519 29.638 30.300 -0.238 0.000 0.858 305 R HN 0.277 nan 8.270 nan 0.000 0.435 306 Y N 1.337 121.565 120.300 -0.120 0.000 2.145 306 Y HA -0.204 4.347 4.550 0.001 0.000 0.286 306 Y C 2.132 177.953 175.900 -0.132 0.000 1.145 306 Y CA 1.179 59.195 58.100 -0.140 0.000 1.148 306 Y CB -0.315 38.036 38.460 -0.182 0.000 0.981 306 Y HN -0.256 nan 8.280 nan 0.000 0.507 307 V N 0.182 120.052 119.914 -0.073 0.000 2.343 307 V HA -0.286 3.835 4.120 0.001 0.000 0.247 307 V C 2.395 178.402 176.094 -0.145 0.000 1.051 307 V CA 1.777 64.017 62.300 -0.100 0.000 1.036 307 V CB -0.952 30.913 31.823 0.069 0.000 0.654 307 V HN 0.482 nan 8.190 nan 0.000 0.451 308 L N 0.087 121.247 121.223 -0.106 0.000 2.012 308 L HA -0.202 4.139 4.340 0.001 0.000 0.210 308 L C 2.473 179.256 176.870 -0.145 0.000 1.073 308 L CA 2.150 56.930 54.840 -0.101 0.000 0.748 308 L CB -0.964 41.054 42.059 -0.068 0.000 0.891 308 L HN 0.363 nan 8.230 nan 0.000 0.431 309 Q N -0.989 118.706 119.800 -0.175 0.000 2.084 309 Q HA -0.227 4.113 4.340 0.001 0.000 0.202 309 Q C 2.050 177.908 176.000 -0.237 0.000 0.978 309 Q CA 1.723 57.415 55.803 -0.185 0.000 0.844 309 Q CB -0.114 28.520 28.738 -0.172 0.000 0.898 309 Q HN 0.623 nan 8.270 nan 0.000 0.426 310 Q N -0.373 119.209 119.800 -0.362 0.000 2.167 310 Q HA -0.048 4.292 4.340 0.001 0.000 0.202 310 Q C 1.886 177.762 176.000 -0.206 0.000 0.970 310 Q CA 1.326 56.920 55.803 -0.348 0.000 0.855 310 Q CB -0.286 28.127 28.738 -0.542 0.000 0.911 310 Q HN 0.450 nan 8.270 nan 0.000 0.438 311 A N 1.137 123.850 122.820 -0.178 0.000 1.897 311 A HA -0.151 4.169 4.320 0.001 0.000 0.215 311 A C 1.988 179.485 177.584 -0.145 0.000 1.181 311 A CA 1.084 53.042 52.037 -0.133 0.000 0.620 311 A CB -0.311 18.621 19.000 -0.113 0.000 0.821 311 A HN 0.341 nan 8.150 nan 0.000 0.443 312 E N 0.323 120.426 120.200 -0.162 0.000 2.058 312 E HA -0.255 4.095 4.350 0.001 0.000 0.194 312 E C 1.937 178.457 176.600 -0.134 0.000 0.997 312 E CA 1.646 57.946 56.400 -0.168 0.000 0.801 312 E CB -0.273 29.335 29.700 -0.153 0.000 0.746 312 E HN 0.840 nan 8.360 nan 0.000 0.450 313 K N 0.708 121.036 120.400 -0.119 0.000 2.442 313 K HA -0.065 4.256 4.320 0.001 0.000 0.198 313 K C 1.651 178.201 176.600 -0.082 0.000 1.042 313 K CA 0.989 57.220 56.287 -0.094 0.000 0.958 313 K CB 0.103 32.549 32.500 -0.090 0.000 0.766 313 K HN -0.039 nan 8.250 nan 0.000 0.474 314 R N 0.647 121.094 120.500 -0.089 0.000 2.397 314 R HA 0.154 4.494 4.340 0.001 0.000 0.241 314 R C 0.353 176.611 176.300 -0.069 0.000 0.914 314 R CA 0.245 56.303 56.100 -0.069 0.000 1.071 314 R CB 0.830 31.093 30.300 -0.062 0.000 1.116 314 R HN 0.391 nan 8.270 nan 0.000 0.524 318 T N 1.070 115.745 114.554 0.201 0.000 2.829 318 T HA 0.490 4.840 4.350 0.001 0.000 0.280 318 T C 0.136 174.905 174.700 0.115 0.000 0.999 318 T CA -0.601 61.608 62.100 0.182 0.000 0.983 318 T CB 1.866 70.804 68.868 0.116 0.000 0.968 318 T HN 0.607 nan 8.240 nan 0.000 0.446 319 K N 3.546 123.891 120.400 -0.092 0.000 2.350 319 K HA 0.469 4.789 4.320 0.001 0.000 0.279 319 K C -0.342 176.140 176.600 -0.196 0.000 1.027 319 K CA -0.388 55.639 56.287 -0.433 0.000 0.969 319 K CB 0.201 32.414 32.500 -0.478 0.000 0.954 319 K HN 0.664 nan 8.250 nan 0.000 0.474 320 I N 0.028 120.475 120.570 -0.206 0.000 2.730 320 I HA 0.364 4.534 4.170 0.001 0.000 0.298 320 I C -1.010 175.020 176.117 -0.144 0.000 1.089 320 I CA -0.986 60.231 61.300 -0.139 0.000 1.041 320 I CB 2.224 40.139 38.000 -0.141 0.000 1.235 320 I HN 0.372 nan 8.210 nan 0.000 0.423 321 D N 4.837 125.171 120.400 -0.111 0.000 2.564 321 D HA 0.188 4.829 4.640 0.001 0.000 0.226 321 D C 0.722 176.964 176.300 -0.097 0.000 1.149 321 D CA -0.055 53.897 54.000 -0.081 0.000 0.994 321 D CB 1.581 42.350 40.800 -0.051 0.000 1.029 321 D HN 0.523 nan 8.370 nan 0.000 0.517 322 L N 2.282 123.435 121.223 -0.117 0.000 2.127 322 L HA 0.004 4.345 4.340 0.001 0.000 0.203 322 L C 0.453 177.258 176.870 -0.108 0.000 1.080 322 L CA 1.140 55.900 54.840 -0.134 0.000 0.768 322 L CB 0.286 42.246 42.059 -0.165 0.000 0.924 322 L HN 0.174 nan 8.230 nan 0.000 0.444 323 V N -5.259 114.607 119.914 -0.079 0.000 3.159 323 V HA 0.659 4.780 4.120 0.001 0.000 0.308 323 V C -2.633 173.501 176.094 0.068 0.000 1.190 323 V CA -1.860 60.419 62.300 -0.035 0.000 1.037 323 V CB 0.456 32.251 31.823 -0.046 0.000 1.060 323 V HN -0.062 nan 8.190 nan 0.000 0.437 324 P HA 0.294 nan 4.420 nan 0.000 0.272 324 P C -1.104 176.404 177.300 0.347 0.000 1.223 324 P CA 0.156 63.341 63.100 0.142 0.000 0.784 324 P CB 0.547 32.288 31.700 0.068 0.000 0.923 325 W N 2.963 124.332 121.300 0.115 0.000 2.152 325 W HA 0.395 5.055 4.660 0.001 0.000 0.632 325 W C -0.545 175.983 176.519 0.014 0.000 1.359 325 W CA -0.156 57.226 57.345 0.061 0.000 1.038 325 W CB -0.422 29.038 29.460 -0.000 0.000 3.417 325 W HN 0.211 nan 8.180 nan 0.000 0.752 326 V N 1.644 121.174 119.914 -0.639 0.000 2.614 326 V HA 0.427 4.548 4.120 0.001 0.000 0.291 326 V C -0.713 175.252 176.094 -0.214 0.000 1.049 326 V CA -0.361 61.587 62.300 -0.587 0.000 1.038 326 V CB 0.538 31.774 31.823 -0.978 0.000 0.980 326 V HN 0.466 nan 8.190 nan 0.000 0.481 327 E N 2.419 122.539 120.200 -0.133 0.000 2.393 327 E HA 0.335 4.685 4.350 0.001 0.000 0.273 327 E C -0.386 176.178 176.600 -0.060 0.000 0.918 327 E CA -0.804 55.567 56.400 -0.049 0.000 0.773 327 E CB 1.980 31.691 29.700 0.018 0.000 1.275 327 E HN 0.660 nan 8.360 nan 0.000 0.451 328 D N 0.628 121.004 120.400 -0.041 0.000 2.123 328 D HA -0.139 4.501 4.640 0.001 0.000 0.196 328 D C 0.043 176.324 176.300 -0.033 0.000 0.992 328 D CA 1.667 55.644 54.000 -0.039 0.000 0.833 328 D CB 0.167 40.950 40.800 -0.028 0.000 0.954 328 D HN 0.274 nan 8.370 nan 0.000 0.455 329 D N -0.843 119.544 120.400 -0.021 0.000 2.375 329 D HA 0.118 4.759 4.640 0.001 0.000 0.259 329 D C -1.959 174.343 176.300 0.004 0.000 1.235 329 D CA -1.868 52.125 54.000 -0.011 0.000 0.924 329 D CB 1.702 42.500 40.800 -0.004 0.000 1.143 329 D HN -0.082 nan 8.370 nan 0.000 0.529 330 P HA -0.048 nan 4.420 nan 0.000 0.234 330 P C 0.544 177.862 177.300 0.030 0.000 1.167 330 P CA 0.434 63.543 63.100 0.014 0.000 0.763 330 P CB 0.476 32.169 31.700 -0.011 0.000 0.835 331 K N -0.521 119.893 120.400 0.024 0.000 2.404 331 K HA 0.040 4.360 4.320 0.001 0.000 0.194 331 K C 0.482 177.111 176.600 0.049 0.000 1.023 331 K CA 0.074 56.379 56.287 0.030 0.000 1.094 331 K CB 0.128 32.637 32.500 0.014 0.000 0.841 331 K HN -0.043 nan 8.250 nan 0.000 0.523 332 D N 1.558 121.993 120.400 0.058 0.000 2.638 332 D HA 0.025 4.665 4.640 0.001 0.000 0.245 332 D C 0.522 176.895 176.300 0.123 0.000 1.176 332 D CA -0.234 53.816 54.000 0.083 0.000 0.996 332 D CB 0.571 41.403 40.800 0.053 0.000 1.012 332 D HN -0.059 nan 8.370 nan 0.000 0.515 333 L N 2.588 123.906 121.223 0.158 0.000 2.240 333 L HA 0.126 4.466 4.340 0.001 0.000 0.211 333 L C 1.576 178.575 176.870 0.216 0.000 1.106 333 L CA 1.159 56.123 54.840 0.206 0.000 0.793 333 L CB -0.616 41.533 42.059 0.151 0.000 0.927 333 L HN 0.250 nan 8.230 nan 0.000 0.446 334 F N 0.324 120.306 119.950 0.054 0.000 2.250 334 F HA -0.232 4.295 4.527 0.001 0.000 0.301 334 F C 2.649 178.461 175.800 0.020 0.000 1.077 334 F CA 1.391 59.412 58.000 0.036 0.000 1.348 334 F CB -0.430 38.579 39.000 0.015 0.000 1.040 334 F HN 0.352 nan 8.300 nan 0.000 0.509 335 S N -1.582 114.139 115.700 0.035 0.000 2.442 335 S HA -0.232 4.238 4.470 0.001 0.000 0.236 335 S C 1.754 176.219 174.600 -0.225 0.000 1.007 335 S CA 1.279 59.413 58.200 -0.109 0.000 0.965 335 S CB -0.925 62.203 63.200 -0.120 0.000 0.773 335 S HN 0.524 nan 8.310 nan 0.000 0.504 336 H N 1.641 120.651 119.070 -0.101 0.000 2.547 336 H HA 0.143 4.699 4.556 0.001 0.000 0.266 336 H C 1.765 176.998 175.328 -0.159 0.000 0.988 336 H CA 1.371 57.361 56.048 -0.097 0.000 1.147 336 H CB -0.011 29.720 29.762 -0.052 0.000 1.365 336 H HN 0.774 nan 8.280 nan 0.000 0.589 337 T N -2.553 111.875 114.554 -0.209 0.000 3.069 337 T HA 0.106 4.457 4.350 0.001 0.000 0.252 337 T C 1.547 176.095 174.700 -0.252 0.000 1.053 337 T CA -0.332 61.599 62.100 -0.281 0.000 0.964 337 T CB 0.126 68.667 68.868 -0.545 0.000 1.005 337 T HN 0.178 nan 8.240 nan 0.000 0.532 338 R N 1.381 121.752 120.500 -0.214 0.000 2.356 338 R HA 0.481 4.821 4.340 0.001 0.000 0.234 338 R C 1.014 177.264 176.300 -0.084 0.000 0.929 338 R CA 0.192 56.206 56.100 -0.144 0.000 1.084 338 R CB 0.044 30.268 30.300 -0.126 0.000 1.105 338 R HN 0.549 nan 8.270 nan 0.000 0.515 339 G N 1.781 110.540 108.800 -0.068 0.000 2.690 339 G HA2 -0.275 3.686 3.960 0.001 0.000 0.686 339 G HA3 -0.275 3.686 3.960 0.001 0.000 0.686 339 G C 0.279 175.167 174.900 -0.020 0.000 1.277 339 G CA -0.264 44.814 45.100 -0.037 0.000 0.799 339 G HN 0.414 nan 8.290 nan 0.000 0.613 340 R N 0.199 120.697 120.500 -0.004 0.000 2.241 340 R HA 0.337 4.678 4.340 0.001 0.000 0.224 340 R C 1.397 177.695 176.300 -0.004 0.000 1.101 340 R CA 1.860 57.966 56.100 0.010 0.000 0.995 340 R CB -0.132 30.175 30.300 0.011 0.000 0.870 340 R HN 1.660 nan 8.270 nan 0.000 0.463 341 A N 0.000 122.812 122.820 -0.014 0.000 2.254 341 A HA 0.000 4.321 4.320 0.001 0.000 0.244 341 A CA 0.000 52.028 52.037 -0.016 0.000 0.836 341 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 341 A HN 0.000 nan 8.150 nan 0.000 0.486