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 1x2g_1_C DATA FIRST_RESID 1 DATA SEQUENCE STLRLLISDS YDPWFNLAVE ECIFRQXPAT QRVLFLWRNA DTVVIGRAQN DATA SEQUENCE PWKECNTRRX EEDNVRLARR SSGGGAVFHD LGNTCFTFXA GKPEYDKTIS DATA SEQUENCE TSIVLNALNA LGVSAEASGR NDLVVKTVEG DRKVSGSAYR ETKDRGFHHG DATA SEQUENCE TLLLNADLSR LANYLNPDKK KLAAKGITSV RSRVTNLTEL LPGITHEQVC DATA SEQUENCE EAITEAFFAH YGERVEAEII SPNKTPDLPN FAETFARQSS WEWNFGQAPA DATA SEQUENCE FSHLLDERFT WGGVELHFDV EKGHITRAQV FTDSLNPAPL EALAGRLQGC DATA SEQUENCE LYRADXLQQE CEALLVDFPE QEKELRELSA WXAGAVR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.598 174.600 -0.004 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 2 T N 2.048 116.594 114.554 -0.013 0.000 3.296 2 T HA 0.514 4.864 4.350 -0.000 0.000 0.285 2 T C -1.065 173.612 174.700 -0.039 0.000 1.014 2 T CA 0.035 62.123 62.100 -0.018 0.000 0.920 2 T CB 0.143 69.001 68.868 -0.017 0.000 1.143 2 T HN -0.050 nan 8.240 nan 0.000 0.522 3 L N 1.693 122.916 121.223 0.001 0.000 2.334 3 L HA 0.641 4.981 4.340 -0.000 0.000 0.270 3 L C 0.063 177.026 176.870 0.155 0.000 1.018 3 L CA -0.783 54.101 54.840 0.074 0.000 0.811 3 L CB 1.206 43.319 42.059 0.090 0.000 1.271 3 L HN -0.050 nan 8.230 nan 0.000 0.443 4 R N 2.262 122.893 120.500 0.219 0.000 2.480 4 R HA 0.554 4.894 4.340 -0.000 0.000 0.306 4 R C -1.425 175.006 176.300 0.218 0.000 0.958 4 R CA -0.837 55.364 56.100 0.168 0.000 0.861 4 R CB 1.931 32.276 30.300 0.076 0.000 1.171 4 R HN 0.380 nan 8.270 nan 0.000 0.445 5 L N 4.659 126.011 121.223 0.214 0.000 2.294 5 L HA 0.449 4.789 4.340 -0.000 0.000 0.283 5 L C -1.221 175.712 176.870 0.104 0.000 1.015 5 L CA -0.260 54.673 54.840 0.155 0.000 0.831 5 L CB 0.894 43.105 42.059 0.254 0.000 1.217 5 L HN 0.485 nan 8.230 nan 0.000 0.420 6 L N 6.133 127.415 121.223 0.098 0.000 2.296 6 L HA 0.570 4.910 4.340 -0.000 0.000 0.286 6 L C -0.779 176.272 176.870 0.301 0.000 1.023 6 L CA -0.696 54.242 54.840 0.165 0.000 0.812 6 L CB 1.708 43.813 42.059 0.078 0.000 1.223 6 L HN 0.430 nan 8.230 nan 0.000 0.421 7 I N 2.164 122.882 120.570 0.247 0.000 2.410 7 I HA 0.186 4.356 4.170 -0.000 0.000 0.286 7 I C 0.259 176.556 176.117 0.299 0.000 1.009 7 I CA -0.233 61.206 61.300 0.231 0.000 1.111 7 I CB 1.716 39.789 38.000 0.123 0.000 1.262 7 I HN 0.522 nan 8.210 nan 0.000 0.443 8 S N 3.667 119.614 115.700 0.412 0.000 2.505 8 S HA 0.114 4.584 4.470 -0.000 0.000 0.276 8 S C 0.619 175.351 174.600 0.220 0.000 1.274 8 S CA -0.132 58.319 58.200 0.418 0.000 1.053 8 S CB 0.301 63.848 63.200 0.579 0.000 0.919 8 S HN 0.576 nan 8.310 nan 0.000 0.490 9 D N 3.035 123.492 120.400 0.096 0.000 2.368 9 D HA 0.221 4.861 4.640 -0.000 0.000 0.218 9 D C -0.031 176.126 176.300 -0.239 0.000 1.112 9 D CA 0.102 54.073 54.000 -0.048 0.000 0.834 9 D CB 0.303 41.070 40.800 -0.056 0.000 0.953 9 D HN 0.356 nan 8.370 nan 0.000 0.505 10 S N -0.757 114.840 115.700 -0.171 0.000 2.513 10 S HA 0.309 4.779 4.470 -0.000 0.000 0.299 10 S C -0.378 174.173 174.600 -0.082 0.000 1.087 10 S CA -0.604 57.433 58.200 -0.271 0.000 1.012 10 S CB 0.501 63.501 63.200 -0.335 0.000 1.044 10 S HN 0.031 nan 8.310 nan 0.000 0.485 11 Y N 0.980 121.288 120.300 0.013 0.000 2.485 11 Y HA 0.326 4.876 4.550 -0.000 0.000 0.260 11 Y C 0.758 176.645 175.900 -0.021 0.000 1.173 11 Y CA -1.096 57.007 58.100 0.005 0.000 1.252 11 Y CB -0.255 38.183 38.460 -0.036 0.000 1.123 11 Y HN 0.552 nan 8.280 nan 0.000 0.524 12 D N 3.311 123.786 120.400 0.125 0.000 2.363 12 D HA 0.012 4.652 4.640 -0.000 0.000 0.263 12 D C -1.553 174.783 176.300 0.059 0.000 1.258 12 D CA -1.881 52.152 54.000 0.055 0.000 0.907 12 D CB 1.447 42.351 40.800 0.172 0.000 1.107 12 D HN 0.087 nan 8.370 nan 0.000 0.495 13 P HA -0.111 nan 4.420 nan 0.000 0.220 13 P C 1.295 178.616 177.300 0.036 0.000 1.148 13 P CA 0.838 63.855 63.100 -0.139 0.000 0.803 13 P CB 0.061 31.581 31.700 -0.301 0.000 0.782 14 W N -0.827 120.591 121.300 0.197 0.000 2.436 14 W HA -0.016 4.644 4.660 -0.000 0.000 0.284 14 W C 2.287 179.009 176.519 0.339 0.000 1.225 14 W CA 0.039 57.542 57.345 0.263 0.000 1.271 14 W CB -1.851 27.796 29.460 0.312 0.000 1.114 14 W HN -0.063 nan 8.180 nan 0.000 0.559 15 F N 2.460 122.635 119.950 0.375 0.000 2.084 15 F HA -0.212 4.315 4.527 -0.000 0.000 0.296 15 F C 2.035 177.794 175.800 -0.069 0.000 1.111 15 F CA 1.854 59.792 58.000 -0.103 0.000 1.224 15 F CB -0.746 38.131 39.000 -0.206 0.000 0.991 15 F HN -0.279 nan 8.300 nan 0.000 0.471 16 N N 0.765 119.428 118.700 -0.062 0.000 2.166 16 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 16 N C 2.027 177.270 175.510 -0.445 0.000 1.019 16 N CA 1.489 54.370 53.050 -0.281 0.000 0.856 16 N CB -0.590 37.723 38.487 -0.290 0.000 0.993 16 N HN 0.361 nan 8.380 nan 0.000 0.426 17 L N 0.668 121.729 121.223 -0.270 0.000 2.141 17 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 17 L C 2.341 179.117 176.870 -0.157 0.000 1.094 17 L CA 0.752 55.482 54.840 -0.183 0.000 0.763 17 L CB -0.299 41.758 42.059 -0.002 0.000 0.908 17 L HN 0.100 nan 8.230 nan 0.000 0.437 18 A N -0.565 122.153 122.820 -0.169 0.000 1.930 18 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 18 A C 2.297 179.776 177.584 -0.175 0.000 1.175 18 A CA 1.380 53.288 52.037 -0.215 0.000 0.627 18 A CB -0.606 18.195 19.000 -0.332 0.000 0.815 18 A HN 0.174 nan 8.150 nan 0.000 0.443 19 V N 0.206 119.945 119.914 -0.292 0.000 2.261 19 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 19 V C 2.410 178.277 176.094 -0.379 0.000 1.047 19 V CA 2.232 64.251 62.300 -0.469 0.000 1.015 19 V CB -0.900 30.263 31.823 -1.099 0.000 0.642 19 V HN 0.607 nan 8.190 nan 0.000 0.446 20 E N -0.170 119.875 120.200 -0.259 0.000 2.085 20 E HA -0.304 4.046 4.350 -0.000 0.000 0.194 20 E C 2.245 178.858 176.600 0.022 0.000 0.994 20 E CA 1.586 57.997 56.400 0.019 0.000 0.801 20 E CB -0.115 29.630 29.700 0.074 0.000 0.743 20 E HN 0.622 nan 8.360 nan 0.000 0.453 21 E N 0.407 120.559 120.200 -0.081 0.000 2.085 21 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 21 E C 1.986 178.567 176.600 -0.032 0.000 0.994 21 E CA 1.356 57.706 56.400 -0.083 0.000 0.801 21 E CB -0.203 29.422 29.700 -0.124 0.000 0.743 21 E HN 0.201 nan 8.360 nan 0.000 0.453 22 C N -0.102 119.169 119.300 -0.049 0.000 2.440 22 C HA -0.022 4.438 4.460 -0.000 0.000 0.278 22 C C 2.548 177.523 174.990 -0.025 0.000 1.295 22 C CA 0.419 59.419 59.018 -0.030 0.000 1.738 22 C CB -0.945 26.804 27.740 0.015 0.000 1.987 22 C HN 0.483 nan 8.230 nan 0.000 0.492 23 I N 0.142 120.710 120.570 -0.003 0.000 2.163 23 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 23 I C 2.382 178.572 176.117 0.121 0.000 1.085 23 I CA 1.882 63.227 61.300 0.075 0.000 1.347 23 I CB -0.546 37.550 38.000 0.161 0.000 1.044 23 I HN 0.290 nan 8.210 nan 0.000 0.408 24 F N 2.225 122.102 119.950 -0.122 0.000 2.134 24 F HA -0.230 4.298 4.527 0.000 0.000 0.299 24 F C 2.439 178.099 175.800 -0.234 0.000 1.097 24 F CA 1.863 59.630 58.000 -0.389 0.000 1.264 24 F CB -0.025 38.434 39.000 -0.901 0.000 1.001 24 F HN 0.004 nan 8.300 nan 0.000 0.479 25 R N -1.376 119.005 120.500 -0.200 0.000 2.541 25 R HA 0.295 4.635 4.340 -0.000 0.000 0.332 25 R C 0.005 176.208 176.300 -0.162 0.000 0.951 25 R CA -0.377 55.551 56.100 -0.286 0.000 1.136 25 R CB 0.009 30.186 30.300 -0.205 0.000 1.449 25 R HN 0.139 nan 8.270 nan 0.000 0.531 29 A N 0.103 122.902 122.820 -0.035 0.000 2.310 29 A HA 0.262 4.582 4.320 -0.000 0.000 0.230 29 A C 1.306 178.885 177.584 -0.008 0.000 1.294 29 A CA 1.327 53.349 52.037 -0.025 0.000 0.898 29 A CB -0.663 18.321 19.000 -0.028 0.000 0.917 29 A HN 0.578 nan 8.150 nan 0.000 0.491 30 T N -0.052 114.496 114.554 -0.009 0.000 2.851 30 T HA -0.024 4.326 4.350 -0.000 0.000 0.262 30 T C 1.004 175.702 174.700 -0.003 0.000 1.043 30 T CA 1.116 63.215 62.100 -0.002 0.000 1.140 30 T CB 0.013 68.878 68.868 -0.005 0.000 0.872 30 T HN 0.655 nan 8.240 nan 0.000 0.446 31 Q N 0.250 120.047 119.800 -0.004 0.000 2.204 31 Q HA 0.504 4.844 4.340 -0.000 0.000 0.254 31 Q C -0.553 175.451 176.000 0.006 0.000 0.981 31 Q CA -0.633 55.169 55.803 -0.002 0.000 0.897 31 Q CB 1.456 30.200 28.738 0.010 0.000 1.273 31 Q HN 0.206 nan 8.270 nan 0.000 0.464 32 R N 0.612 121.115 120.500 0.004 0.000 2.255 32 R HA 0.462 4.802 4.340 -0.000 0.000 0.326 32 R C -1.127 175.309 176.300 0.227 0.000 0.986 32 R CA -0.491 55.642 56.100 0.055 0.000 0.847 32 R CB 0.947 31.144 30.300 -0.171 0.000 1.111 32 R HN 0.250 nan 8.270 nan 0.000 0.452 33 V N 4.511 124.527 119.914 0.171 0.000 2.513 33 V HA 0.374 4.494 4.120 -0.000 0.000 0.299 33 V C -0.640 175.359 176.094 -0.159 0.000 1.035 33 V CA -0.980 61.362 62.300 0.071 0.000 0.889 33 V CB 1.757 33.596 31.823 0.026 0.000 0.988 33 V HN 0.480 nan 8.190 nan 0.000 0.440 34 L N 5.276 126.224 121.223 -0.458 0.000 2.333 34 L HA 0.690 5.030 4.340 -0.000 0.000 0.280 34 L C -1.301 175.394 176.870 -0.293 0.000 1.004 34 L CA -0.350 54.001 54.840 -0.815 0.000 0.820 34 L CB 1.335 42.488 42.059 -1.510 0.000 1.247 34 L HN 0.561 nan 8.230 nan 0.000 0.416 35 F N 6.275 126.027 119.950 -0.330 0.000 2.449 35 F HA 0.683 5.210 4.527 -0.000 0.000 0.342 35 F C -1.623 174.241 175.800 0.107 0.000 1.127 35 F CA -1.121 56.843 58.000 -0.061 0.000 0.975 35 F CB 1.139 40.139 39.000 0.000 0.000 1.146 35 F HN 0.380 nan 8.300 nan 0.000 0.444 36 L N 7.283 128.424 121.223 -0.136 0.000 2.329 36 L HA 0.585 4.925 4.340 -0.000 0.000 0.279 36 L C -1.069 175.671 176.870 -0.217 0.000 1.014 36 L CA -0.570 54.125 54.840 -0.242 0.000 0.814 36 L CB 1.433 43.397 42.059 -0.159 0.000 1.257 36 L HN 0.711 nan 8.230 nan 0.000 0.424 37 W N 2.562 123.619 121.300 -0.405 0.000 3.059 37 W HA 0.650 5.309 4.660 -0.000 0.000 0.329 37 W C -1.711 174.726 176.519 -0.136 0.000 1.246 37 W CA -1.064 56.100 57.345 -0.301 0.000 1.190 37 W CB 1.437 30.512 29.460 -0.642 0.000 1.423 37 W HN 0.596 nan 8.180 nan 0.000 0.571 38 R N 1.270 121.866 120.500 0.160 0.000 2.739 38 R HA 0.570 4.910 4.340 -0.000 0.000 0.271 38 R C -1.236 175.180 176.300 0.192 0.000 1.010 38 R CA -0.919 55.178 56.100 -0.004 0.000 0.897 38 R CB 1.670 31.784 30.300 -0.311 0.000 1.236 38 R HN 0.308 nan 8.270 nan 0.000 0.466 39 N N 0.249 118.996 118.700 0.078 0.000 2.443 39 N HA 0.418 5.158 4.740 -0.000 0.000 0.295 39 N C -0.484 174.948 175.510 -0.130 0.000 1.076 39 N CA -0.369 52.691 53.050 0.016 0.000 0.919 39 N CB 1.920 40.354 38.487 -0.088 0.000 1.176 39 N HN 0.756 nan 8.380 nan 0.000 0.487 40 A N 0.563 123.309 122.820 -0.123 0.000 2.310 40 A HA 0.149 4.469 4.320 -0.000 0.000 0.260 40 A C -0.327 177.134 177.584 -0.205 0.000 1.112 40 A CA -0.396 51.526 52.037 -0.192 0.000 0.804 40 A CB -0.070 18.868 19.000 -0.102 0.000 1.081 40 A HN 0.620 nan 8.150 nan 0.000 0.499 41 D N 1.181 121.471 120.400 -0.184 0.000 3.659 41 D HA 0.124 4.764 4.640 -0.000 0.000 0.218 41 D C -0.149 175.956 176.300 -0.325 0.000 1.220 41 D CA 1.594 55.454 54.000 -0.235 0.000 0.803 41 D CB -0.320 40.465 40.800 -0.026 0.000 1.180 41 D HN 0.413 nan 8.370 nan 0.000 0.610 42 T N 0.897 115.122 114.554 -0.549 0.000 2.923 42 T HA 0.391 4.741 4.350 -0.000 0.000 0.311 42 T C -0.495 173.986 174.700 -0.365 0.000 1.183 42 T CA -0.688 61.197 62.100 -0.360 0.000 1.020 42 T CB 1.890 70.599 68.868 -0.267 0.000 1.165 42 T HN -0.044 nan 8.240 nan 0.000 0.482 43 V N 2.921 122.743 119.914 -0.153 0.000 2.357 43 V HA 0.431 4.551 4.120 -0.000 0.000 0.284 43 V C -0.123 175.952 176.094 -0.032 0.000 1.018 43 V CA -0.716 61.566 62.300 -0.030 0.000 0.841 43 V CB 1.512 33.345 31.823 0.017 0.000 0.991 43 V HN 0.749 nan 8.190 nan 0.000 0.437 44 V N 6.900 126.839 119.914 0.042 0.000 2.406 44 V HA 0.459 4.579 4.120 -0.000 0.000 0.272 44 V C 0.120 176.217 176.094 0.006 0.000 1.043 44 V CA -0.353 61.977 62.300 0.050 0.000 0.915 44 V CB 1.021 32.943 31.823 0.164 0.000 0.988 44 V HN 0.796 nan 8.190 nan 0.000 0.466 45 I N 1.894 122.426 120.570 -0.062 0.000 2.577 45 I HA 0.913 5.083 4.170 -0.000 0.000 0.305 45 I C 0.790 176.869 176.117 -0.064 0.000 0.986 45 I CA -0.501 60.748 61.300 -0.085 0.000 1.189 45 I CB 1.442 39.336 38.000 -0.178 0.000 1.355 45 I HN 0.587 nan 8.210 nan 0.000 0.476 46 G N 2.981 111.762 108.800 -0.032 0.000 2.606 46 G HA2 0.204 4.164 3.960 -0.000 0.000 0.252 46 G HA3 0.204 4.164 3.960 -0.000 0.000 0.252 46 G C 0.754 175.630 174.900 -0.040 0.000 1.206 46 G CA -0.583 44.517 45.100 0.000 0.000 0.861 46 G HN 0.975 nan 8.290 nan 0.000 0.561 47 R N -0.508 119.997 120.500 0.008 0.000 2.152 47 R HA 0.091 4.431 4.340 -0.000 0.000 0.232 47 R C 1.685 177.971 176.300 -0.024 0.000 1.117 47 R CA 1.605 57.692 56.100 -0.022 0.000 0.981 47 R CB -0.054 30.335 30.300 0.149 0.000 0.870 47 R HN 0.348 nan 8.270 nan 0.000 0.451 48 A N 0.717 123.560 122.820 0.039 0.000 2.423 48 A HA 0.165 4.485 4.320 -0.000 0.000 0.246 48 A C 0.018 177.731 177.584 0.215 0.000 1.278 48 A CA -0.459 51.638 52.037 0.100 0.000 0.903 48 A CB 0.104 19.153 19.000 0.081 0.000 0.997 48 A HN 0.336 nan 8.150 nan 0.000 0.510 49 Q N 0.355 120.221 119.800 0.110 0.000 2.259 49 Q HA 0.174 4.513 4.340 -0.000 0.000 0.246 49 Q C -0.434 175.566 176.000 -0.001 0.000 0.920 49 Q CA -0.333 55.513 55.803 0.072 0.000 0.895 49 Q CB 1.064 29.776 28.738 -0.044 0.000 1.220 49 Q HN 0.573 nan 8.270 nan 0.000 0.439 50 N N 2.774 121.345 118.700 -0.215 0.000 2.485 50 N HA 0.159 4.899 4.740 -0.000 0.000 0.243 50 N C -1.920 173.372 175.510 -0.363 0.000 0.987 50 N CA -1.950 50.750 53.050 -0.583 0.000 0.940 50 N CB 0.994 38.753 38.487 -1.214 0.000 1.122 50 N HN 0.316 nan 8.380 nan 0.000 0.509 51 P HA -0.074 nan 4.420 nan 0.000 0.223 51 P C 0.452 177.505 177.300 -0.411 0.000 1.151 51 P CA 0.834 63.633 63.100 -0.502 0.000 0.787 51 P CB 0.046 31.256 31.700 -0.816 0.000 0.788 52 W N 1.076 122.298 121.300 -0.130 0.000 2.409 52 W HA 0.079 4.739 4.660 -0.000 0.000 0.299 52 W C 2.677 179.161 176.519 -0.059 0.000 1.203 52 W CA 0.535 57.846 57.345 -0.057 0.000 1.298 52 W CB -0.766 28.664 29.460 -0.049 0.000 1.127 52 W HN -0.092 nan 8.180 nan 0.000 0.528 53 K N 1.194 121.638 120.400 0.075 0.000 1.984 53 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 53 K C 1.668 178.272 176.600 0.006 0.000 1.046 53 K CA 1.795 58.106 56.287 0.039 0.000 0.934 53 K CB -0.252 32.255 32.500 0.012 0.000 0.717 53 K HN 0.185 nan 8.250 nan 0.000 0.438 54 E N -0.394 119.776 120.200 -0.049 0.000 2.216 54 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 54 E C 0.540 177.120 176.600 -0.033 0.000 0.988 54 E CA 0.322 56.694 56.400 -0.046 0.000 0.834 54 E CB 0.158 29.818 29.700 -0.067 0.000 0.772 54 E HN 0.204 nan 8.360 nan 0.000 0.479 55 C N 1.619 120.891 119.300 -0.047 0.000 2.507 55 C HA 0.301 4.761 4.460 -0.000 0.000 0.319 55 C C 0.334 175.348 174.990 0.040 0.000 1.208 55 C CA -1.280 57.728 59.018 -0.017 0.000 1.619 55 C CB 0.898 28.585 27.740 -0.089 0.000 2.230 55 C HN 0.245 nan 8.230 nan 0.000 0.492 56 N N 1.503 120.255 118.700 0.086 0.000 2.739 56 N HA 0.021 4.761 4.740 -0.000 0.000 0.266 56 N C 1.374 176.977 175.510 0.155 0.000 1.168 56 N CA 0.218 53.338 53.050 0.118 0.000 1.055 56 N CB 0.776 39.328 38.487 0.107 0.000 1.393 56 N HN 0.932 nan 8.380 nan 0.000 0.514 57 T N 0.464 115.108 114.554 0.151 0.000 2.867 57 T HA -0.036 4.314 4.350 -0.000 0.000 0.268 57 T C 1.773 176.596 174.700 0.204 0.000 1.057 57 T CA 0.570 62.777 62.100 0.178 0.000 1.136 57 T CB 0.154 69.141 68.868 0.199 0.000 0.874 57 T HN 0.205 nan 8.240 nan 0.000 0.466 58 R N 1.284 121.899 120.500 0.192 0.000 2.082 58 R HA 0.113 4.453 4.340 -0.000 0.000 0.234 58 R C 1.866 178.262 176.300 0.159 0.000 1.136 58 R CA 0.816 57.014 56.100 0.162 0.000 0.935 58 R CB -0.893 29.487 30.300 0.134 0.000 0.842 58 R HN 0.499 nan 8.270 nan 0.000 0.430 62 E N 1.086 121.357 120.200 0.118 0.000 2.065 62 E HA -0.218 4.132 4.350 -0.000 0.000 0.201 62 E C 0.573 177.237 176.600 0.106 0.000 1.016 62 E CA 1.840 58.303 56.400 0.105 0.000 0.818 62 E CB -0.047 29.719 29.700 0.109 0.000 0.749 62 E HN 0.228 nan 8.360 nan 0.000 0.453 63 D N -0.139 120.345 120.400 0.140 0.000 2.336 63 D HA -0.030 4.610 4.640 -0.000 0.000 0.229 63 D C -0.022 176.323 176.300 0.076 0.000 1.061 63 D CA 0.140 54.221 54.000 0.134 0.000 0.875 63 D CB -0.305 40.643 40.800 0.246 0.000 0.904 63 D HN 0.180 nan 8.370 nan 0.000 0.525 64 N N 0.372 119.107 118.700 0.058 0.000 2.740 64 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 64 N C -1.048 174.455 175.510 -0.013 0.000 1.062 64 N CA -0.066 53.005 53.050 0.034 0.000 0.704 64 N CB -0.808 37.702 38.487 0.038 0.000 0.968 64 N HN -0.059 nan 8.380 nan 0.000 0.547 65 V N 1.998 121.877 119.914 -0.059 0.000 2.394 65 V HA 0.410 4.530 4.120 -0.000 0.000 0.282 65 V C 0.853 176.887 176.094 -0.100 0.000 1.031 65 V CA -0.652 61.561 62.300 -0.145 0.000 0.881 65 V CB 1.599 33.190 31.823 -0.386 0.000 0.982 65 V HN 0.158 nan 8.190 nan 0.000 0.451 66 R N 2.806 123.224 120.500 -0.137 0.000 2.539 66 R HA 0.417 4.757 4.340 -0.000 0.000 0.275 66 R C -0.568 175.684 176.300 -0.079 0.000 1.077 66 R CA -0.693 55.333 56.100 -0.124 0.000 1.097 66 R CB 0.905 30.977 30.300 -0.380 0.000 1.018 66 R HN 0.527 nan 8.270 nan 0.000 0.483 67 L N 1.505 122.759 121.223 0.052 0.000 2.282 67 L HA 0.545 4.884 4.340 -0.000 0.000 0.288 67 L C -0.789 176.159 176.870 0.131 0.000 1.033 67 L CA -0.147 54.633 54.840 -0.099 0.000 0.807 67 L CB 1.476 43.194 42.059 -0.568 0.000 1.209 67 L HN 0.732 nan 8.230 nan 0.000 0.423 68 A N 5.670 128.511 122.820 0.035 0.000 2.359 68 A HA 0.620 4.940 4.320 -0.000 0.000 0.303 68 A C -0.715 176.856 177.584 -0.021 0.000 1.066 68 A CA -0.747 51.408 52.037 0.196 0.000 0.730 68 A CB 0.885 20.015 19.000 0.216 0.000 1.211 68 A HN 0.717 nan 8.150 nan 0.000 0.439 69 R N 2.375 122.796 120.500 -0.133 0.000 2.234 69 R HA 0.378 4.718 4.340 -0.000 0.000 0.324 69 R C 0.394 176.785 176.300 0.151 0.000 1.054 69 R CA -0.415 55.531 56.100 -0.256 0.000 0.912 69 R CB 0.549 30.286 30.300 -0.938 0.000 1.030 69 R HN 0.920 nan 8.270 nan 0.000 0.455 70 R N 1.587 122.173 120.500 0.143 0.000 2.553 70 R HA 0.236 4.576 4.340 -0.000 0.000 0.263 70 R C 0.308 176.783 176.300 0.293 0.000 1.066 70 R CA -0.319 55.922 56.100 0.235 0.000 1.135 70 R CB 1.056 31.452 30.300 0.160 0.000 1.148 70 R HN 0.637 nan 8.270 nan 0.000 0.558 71 S N -0.783 115.048 115.700 0.217 0.000 2.535 71 S HA -0.001 4.469 4.470 -0.000 0.000 0.214 71 S C 0.703 175.357 174.600 0.089 0.000 0.980 71 S CA -0.094 58.227 58.200 0.202 0.000 0.907 71 S CB -0.144 63.091 63.200 0.058 0.000 0.790 71 S HN 0.702 nan 8.310 nan 0.000 0.510 72 S N 0.809 116.541 115.700 0.052 0.000 2.645 72 S HA 0.712 5.182 4.470 -0.000 0.000 0.266 72 S C 0.826 175.471 174.600 0.074 0.000 1.258 72 S CA -0.301 57.928 58.200 0.049 0.000 0.990 72 S CB 0.478 63.709 63.200 0.053 0.000 0.967 72 S HN 0.458 nan 8.310 nan 0.000 0.556 73 G N -0.630 108.211 108.800 0.068 0.000 2.504 73 G HA2 0.636 4.596 3.960 -0.000 0.000 0.257 73 G HA3 0.636 4.596 3.960 -0.000 0.000 0.257 73 G C 0.525 175.466 174.900 0.069 0.000 1.451 73 G CA -0.432 44.709 45.100 0.067 0.000 1.059 73 G HN 1.924 nan 8.290 nan 0.000 0.550 74 G N -2.796 106.047 108.800 0.071 0.000 2.498 74 G HA2 0.475 4.435 3.960 -0.000 0.000 0.651 74 G HA3 0.475 4.435 3.960 -0.000 0.000 0.651 74 G C 0.125 175.058 174.900 0.053 0.000 1.284 74 G CA -0.011 45.130 45.100 0.067 0.000 0.950 74 G HN 1.685 nan 8.290 nan 0.000 0.511 75 G N -0.932 107.894 108.800 0.043 0.000 2.795 75 G HA2 0.904 4.864 3.960 -0.000 0.000 0.267 75 G HA3 0.904 4.864 3.960 -0.000 0.000 0.267 75 G C 0.488 175.400 174.900 0.019 0.000 1.362 75 G CA 0.517 45.634 45.100 0.027 0.000 1.048 75 G HN 2.142 nan 8.290 nan 0.000 0.547 76 A N -1.287 121.539 122.820 0.011 0.000 2.425 76 A HA 0.564 4.884 4.320 -0.000 0.000 0.249 76 A C -0.418 177.186 177.584 0.032 0.000 1.084 76 A CA -0.055 51.992 52.037 0.016 0.000 0.781 76 A CB 0.574 19.582 19.000 0.014 0.000 1.019 76 A HN 0.923 nan 8.150 nan 0.000 0.490 77 V N 2.390 122.328 119.914 0.041 0.000 2.638 77 V HA 0.380 4.500 4.120 -0.000 0.000 0.306 77 V C -0.869 175.253 176.094 0.046 0.000 1.052 77 V CA -0.410 61.900 62.300 0.016 0.000 0.885 77 V CB 1.688 33.491 31.823 -0.034 0.000 0.999 77 V HN 0.826 nan 8.190 nan 0.000 0.424 78 F N 4.458 124.349 119.950 -0.099 0.000 2.404 78 F HA 0.555 5.082 4.527 -0.000 0.000 0.345 78 F C 0.232 175.912 175.800 -0.200 0.000 1.110 78 F CA 0.051 58.004 58.000 -0.078 0.000 1.130 78 F CB 0.560 39.545 39.000 -0.024 0.000 1.129 78 F HN 0.502 nan 8.300 nan 0.000 0.500 79 H N 4.490 123.106 119.070 -0.758 0.000 2.489 79 H HA 0.333 4.889 4.556 -0.000 0.000 0.343 79 H C -1.011 173.846 175.328 -0.786 0.000 1.086 79 H CA -0.580 55.146 56.048 -0.537 0.000 1.198 79 H CB 1.799 31.371 29.762 -0.317 0.000 1.490 79 H HN 0.662 nan 8.280 nan 0.000 0.504 80 D N 1.330 121.574 120.400 -0.260 0.000 2.732 80 D HA 0.102 4.742 4.640 -0.000 0.000 0.292 80 D C 0.894 177.102 176.300 -0.154 0.000 1.135 80 D CA -0.841 53.057 54.000 -0.169 0.000 1.071 80 D CB 0.636 41.474 40.800 0.063 0.000 1.457 80 D HN 0.307 nan 8.370 nan 0.000 0.547 81 L N -0.095 121.009 121.223 -0.198 0.000 2.362 81 L HA 0.088 4.428 4.340 -0.000 0.000 0.219 81 L C 2.149 178.900 176.870 -0.198 0.000 1.134 81 L CA 1.353 56.025 54.840 -0.281 0.000 0.807 81 L CB -0.519 41.321 42.059 -0.364 0.000 0.927 81 L HN 0.688 nan 8.230 nan 0.000 0.447 82 G N -0.336 108.399 108.800 -0.108 0.000 2.708 82 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.210 82 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.210 82 G C 0.570 175.426 174.900 -0.072 0.000 1.141 82 G CA -0.035 45.025 45.100 -0.068 0.000 0.788 82 G HN 0.347 nan 8.290 nan 0.000 0.531 83 N N 0.166 118.801 118.700 -0.109 0.000 2.399 83 N HA 0.301 5.041 4.740 -0.000 0.000 0.295 83 N C -1.164 174.244 175.510 -0.170 0.000 1.048 83 N CA -0.073 52.905 53.050 -0.121 0.000 0.886 83 N CB 1.677 40.094 38.487 -0.117 0.000 1.185 83 N HN -0.181 nan 8.380 nan 0.000 0.487 84 T N 1.643 116.117 114.554 -0.134 0.000 2.809 84 T HA 0.316 4.666 4.350 -0.000 0.000 0.296 84 T C -0.111 174.424 174.700 -0.275 0.000 1.015 84 T CA -0.309 61.726 62.100 -0.109 0.000 0.954 84 T CB 0.200 69.132 68.868 0.106 0.000 0.950 84 T HN 0.447 nan 8.240 nan 0.000 0.450 85 C N 4.299 123.219 119.300 -0.634 0.000 2.366 85 C HA 0.885 5.345 4.460 -0.000 0.000 0.345 85 C C -0.144 174.268 174.990 -0.964 0.000 1.209 85 C CA -1.053 57.313 59.018 -1.086 0.000 2.050 85 C CB -0.568 25.867 27.740 -2.175 0.000 2.359 85 C HN 0.905 nan 8.230 nan 0.000 0.527 86 F N -0.455 119.130 119.950 -0.609 0.000 2.603 86 F HA 0.835 5.362 4.527 -0.000 0.000 0.317 86 F C -0.398 175.341 175.800 -0.101 0.000 1.066 86 F CA -0.817 56.955 58.000 -0.381 0.000 0.941 86 F CB 1.260 40.093 39.000 -0.278 0.000 1.291 86 F HN 0.386 nan 8.300 nan 0.000 0.472 87 T N 2.204 116.827 114.554 0.115 0.000 2.971 87 T HA 0.597 4.946 4.350 -0.000 0.000 0.304 87 T C -1.357 173.256 174.700 -0.145 0.000 1.038 87 T CA -0.384 61.750 62.100 0.056 0.000 1.007 87 T CB 1.098 70.074 68.868 0.180 0.000 1.055 87 T HN 0.534 nan 8.240 nan 0.000 0.451 91 G N 0.676 109.481 108.800 0.009 0.000 2.544 91 G HA2 0.491 4.451 3.960 -0.000 0.000 0.242 91 G HA3 0.491 4.451 3.960 -0.000 0.000 0.242 91 G C 0.058 175.043 174.900 0.141 0.000 1.247 91 G CA 0.123 45.257 45.100 0.056 0.000 0.840 91 G HN 1.032 nan 8.290 nan 0.000 0.578 92 K N 1.126 121.601 120.400 0.126 0.000 2.123 92 K HA 0.470 4.790 4.320 -0.000 0.000 0.248 92 K C -2.241 174.423 176.600 0.107 0.000 0.969 92 K CA -1.655 54.725 56.287 0.155 0.000 0.882 92 K CB 2.262 34.859 32.500 0.162 0.000 1.080 92 K HN 0.136 nan 8.250 nan 0.000 0.441 93 P HA 0.040 nan 4.420 nan 0.000 0.245 93 P C -0.071 177.315 177.300 0.144 0.000 1.206 93 P CA 0.453 63.623 63.100 0.116 0.000 0.781 93 P CB 0.273 32.022 31.700 0.081 0.000 0.994 94 E N -1.300 118.998 120.200 0.164 0.000 2.153 94 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 94 E C 0.479 177.238 176.600 0.266 0.000 0.988 94 E CA 0.673 57.188 56.400 0.191 0.000 0.811 94 E CB -0.801 29.014 29.700 0.191 0.000 0.746 94 E HN 0.321 nan 8.360 nan 0.000 0.466 95 Y N 2.105 122.499 120.300 0.157 0.000 2.304 95 Y HA 0.264 4.813 4.550 -0.000 0.000 0.327 95 Y C -0.340 175.657 175.900 0.161 0.000 1.209 95 Y CA -0.956 57.256 58.100 0.188 0.000 1.299 95 Y CB 0.638 39.233 38.460 0.224 0.000 1.249 95 Y HN -0.003 nan 8.280 nan 0.000 0.519 96 D N 3.195 123.300 120.400 -0.493 0.000 2.602 96 D HA 0.144 4.784 4.640 -0.000 0.000 0.236 96 D C 0.017 175.804 176.300 -0.855 0.000 1.209 96 D CA -0.779 52.933 54.000 -0.480 0.000 0.831 96 D CB 1.191 41.856 40.800 -0.225 0.000 1.478 96 D HN 0.608 nan 8.370 nan 0.000 0.438 97 K N -0.446 119.503 120.400 -0.752 0.000 2.160 97 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 97 K C 1.240 177.455 176.600 -0.641 0.000 1.047 97 K CA 2.199 57.914 56.287 -0.952 0.000 0.930 97 K CB -0.854 30.930 32.500 -1.192 0.000 0.720 97 K HN 0.508 nan 8.250 nan 0.000 0.450 98 T N -1.113 113.157 114.554 -0.472 0.000 3.055 98 T HA 0.079 4.429 4.350 -0.000 0.000 0.265 98 T C 1.907 176.413 174.700 -0.324 0.000 1.111 98 T CA 0.424 62.321 62.100 -0.338 0.000 1.118 98 T CB -0.280 68.449 68.868 -0.233 0.000 0.909 98 T HN 0.203 nan 8.240 nan 0.000 0.501 99 I N 2.526 122.867 120.570 -0.382 0.000 2.163 99 I HA -0.194 3.976 4.170 -0.000 0.000 0.240 99 I C 3.017 178.871 176.117 -0.438 0.000 1.081 99 I CA 1.594 62.658 61.300 -0.392 0.000 1.353 99 I CB -0.411 37.401 38.000 -0.312 0.000 1.054 99 I HN 0.371 nan 8.210 nan 0.000 0.407 100 S N 0.043 115.500 115.700 -0.405 0.000 2.368 100 S HA -0.192 4.277 4.470 -0.000 0.000 0.225 100 S C 1.988 176.275 174.600 -0.521 0.000 1.030 100 S CA 1.867 59.651 58.200 -0.693 0.000 0.999 100 S CB -1.243 61.679 63.200 -0.464 0.000 0.844 100 S HN 0.423 nan 8.310 nan 0.000 0.459 101 T N 2.448 116.837 114.554 -0.276 0.000 2.684 101 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 101 T C 2.170 176.758 174.700 -0.186 0.000 1.036 101 T CA 1.660 63.668 62.100 -0.154 0.000 1.148 101 T CB -0.844 67.929 68.868 -0.159 0.000 0.863 101 T HN 0.602 nan 8.240 nan 0.000 0.436 102 S N 1.026 116.597 115.700 -0.215 0.000 2.383 102 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 102 S C 2.070 176.572 174.600 -0.163 0.000 1.030 102 S CA 0.970 59.067 58.200 -0.171 0.000 1.002 102 S CB -0.629 62.468 63.200 -0.171 0.000 0.829 102 S HN 0.512 nan 8.310 nan 0.000 0.467 103 I N 0.976 121.406 120.570 -0.235 0.000 2.252 103 I HA -0.097 4.073 4.170 -0.000 0.000 0.245 103 I C 2.366 178.405 176.117 -0.129 0.000 1.102 103 I CA 0.963 62.165 61.300 -0.163 0.000 1.385 103 I CB -0.301 37.595 38.000 -0.174 0.000 1.064 103 I HN 0.217 nan 8.210 nan 0.000 0.414 104 V N 0.800 120.583 119.914 -0.220 0.000 2.358 104 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 104 V C 2.392 178.414 176.094 -0.121 0.000 1.047 104 V CA 1.419 63.592 62.300 -0.212 0.000 1.035 104 V CB -0.561 31.045 31.823 -0.362 0.000 0.658 104 V HN 0.346 nan 8.190 nan 0.000 0.452 105 L N 0.350 121.510 121.223 -0.106 0.000 1.971 105 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 105 L C 2.614 179.453 176.870 -0.051 0.000 1.072 105 L CA 2.126 56.926 54.840 -0.067 0.000 0.758 105 L CB -0.963 41.057 42.059 -0.065 0.000 0.889 105 L HN 0.421 nan 8.230 nan 0.000 0.433 106 N N 0.236 118.906 118.700 -0.050 0.000 2.094 106 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 106 N C 1.751 177.248 175.510 -0.021 0.000 1.023 106 N CA 1.713 54.747 53.050 -0.028 0.000 0.857 106 N CB -0.398 38.080 38.487 -0.015 0.000 1.013 106 N HN 0.374 nan 8.380 nan 0.000 0.426 107 A N 0.740 123.542 122.820 -0.030 0.000 1.969 107 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 107 A C 2.414 179.983 177.584 -0.025 0.000 1.169 107 A CA 0.786 52.808 52.037 -0.025 0.000 0.635 107 A CB -0.585 18.392 19.000 -0.039 0.000 0.810 107 A HN 0.212 nan 8.150 nan 0.000 0.445 108 L N -0.688 120.517 121.223 -0.031 0.000 2.027 108 L HA -0.208 4.132 4.340 -0.000 0.000 0.206 108 L C 2.373 179.233 176.870 -0.016 0.000 1.074 108 L CA 1.597 56.423 54.840 -0.023 0.000 0.745 108 L CB -0.667 41.378 42.059 -0.023 0.000 0.898 108 L HN 0.431 nan 8.230 nan 0.000 0.433 109 N N 0.276 118.967 118.700 -0.016 0.000 2.005 109 N HA -0.273 4.467 4.740 -0.000 0.000 0.199 109 N C 1.855 177.361 175.510 -0.007 0.000 1.054 109 N CA 1.898 54.942 53.050 -0.011 0.000 0.864 109 N CB -0.461 38.020 38.487 -0.011 0.000 1.063 109 N HN 0.341 nan 8.380 nan 0.000 0.428 110 A N 0.408 123.225 122.820 -0.005 0.000 2.023 110 A HA -0.205 4.115 4.320 -0.000 0.000 0.223 110 A C 2.061 179.644 177.584 -0.001 0.000 1.180 110 A CA 1.510 53.547 52.037 0.000 0.000 0.659 110 A CB -0.935 18.067 19.000 0.005 0.000 0.817 110 A HN 0.319 nan 8.150 nan 0.000 0.466 111 L N -2.165 119.055 121.223 -0.005 0.000 2.418 111 L HA 0.216 4.556 4.340 -0.000 0.000 0.218 111 L C 1.493 178.361 176.870 -0.003 0.000 1.125 111 L CA 0.657 55.494 54.840 -0.005 0.000 0.835 111 L CB 0.046 42.100 42.059 -0.009 0.000 0.953 111 L HN 0.638 nan 8.230 nan 0.000 0.454 112 G N 0.015 108.812 108.800 -0.004 0.000 2.237 112 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.153 112 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.153 112 G C -0.490 174.408 174.900 -0.004 0.000 1.039 112 G CA -0.333 44.766 45.100 -0.003 0.000 0.719 112 G HN 0.009 nan 8.290 nan 0.000 0.491 113 V N 0.740 120.651 119.914 -0.006 0.000 2.733 113 V HA 0.695 4.815 4.120 -0.000 0.000 0.306 113 V C 0.151 176.241 176.094 -0.008 0.000 1.084 113 V CA -0.221 62.075 62.300 -0.006 0.000 0.905 113 V CB 2.268 34.088 31.823 -0.006 0.000 1.010 113 V HN 0.911 nan 8.190 nan 0.000 0.424 114 S N 3.306 119.001 115.700 -0.008 0.000 2.488 114 S HA 0.821 5.291 4.470 -0.000 0.000 0.310 114 S C 0.049 174.643 174.600 -0.010 0.000 1.093 114 S CA -0.275 57.920 58.200 -0.010 0.000 1.129 114 S CB 1.385 64.580 63.200 -0.009 0.000 0.989 114 S HN 1.102 nan 8.310 nan 0.000 0.479 115 A N 3.002 125.815 122.820 -0.012 0.000 2.239 115 A HA 0.883 5.203 4.320 -0.000 0.000 0.303 115 A C 0.119 177.694 177.584 -0.014 0.000 1.114 115 A CA -0.698 51.333 52.037 -0.011 0.000 0.871 115 A CB 0.657 19.652 19.000 -0.009 0.000 1.201 115 A HN 0.790 nan 8.150 nan 0.000 0.506 116 E N -1.978 118.215 120.200 -0.013 0.000 2.401 116 E HA 0.475 4.825 4.350 -0.000 0.000 0.280 116 E C -1.202 175.390 176.600 -0.013 0.000 1.039 116 E CA -0.625 55.765 56.400 -0.017 0.000 0.814 116 E CB 1.952 31.642 29.700 -0.016 0.000 1.275 116 E HN 0.881 nan 8.360 nan 0.000 0.448 117 A N 1.789 124.597 122.820 -0.020 0.000 2.544 117 A HA 0.338 4.657 4.320 -0.000 0.000 0.301 117 A C 0.100 177.677 177.584 -0.012 0.000 1.368 117 A CA -0.191 51.836 52.037 -0.017 0.000 1.045 117 A CB -0.606 18.374 19.000 -0.034 0.000 1.129 117 A HN 0.434 nan 8.150 nan 0.000 0.540 118 S N 2.662 118.360 115.700 -0.003 0.000 2.545 118 S HA 0.663 5.133 4.470 -0.000 0.000 0.275 118 S C 0.776 175.378 174.600 0.003 0.000 1.299 118 S CA 0.066 58.266 58.200 -0.001 0.000 1.048 118 S CB 0.790 63.992 63.200 0.002 0.000 0.938 118 S HN 2.439 nan 8.310 nan 0.000 0.496 119 G N 3.415 112.216 108.800 0.001 0.000 2.749 119 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.242 119 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.242 119 G C 0.436 175.337 174.900 0.001 0.000 1.364 119 G CA 0.208 45.311 45.100 0.005 0.000 0.888 119 G HN 1.213 nan 8.290 nan 0.000 0.566 120 R N 0.236 120.741 120.500 0.008 0.000 2.189 120 R HA 0.089 4.429 4.340 -0.000 0.000 0.218 120 R C 1.494 177.795 176.300 0.002 0.000 1.074 120 R CA 2.147 58.249 56.100 0.002 0.000 0.991 120 R CB -0.295 30.016 30.300 0.019 0.000 0.883 120 R HN 0.871 nan 8.270 nan 0.000 0.457 121 N N -1.688 117.030 118.700 0.030 0.000 1.863 121 N HA 0.047 4.787 4.740 -0.000 0.000 0.226 121 N C -0.988 174.578 175.510 0.093 0.000 1.421 121 N CA -0.437 52.653 53.050 0.067 0.000 0.746 121 N CB 0.348 38.901 38.487 0.111 0.000 1.059 121 N HN -0.071 nan 8.380 nan 0.000 0.518 122 D N 1.613 122.048 120.400 0.060 0.000 2.423 122 D HA 0.462 5.102 4.640 -0.000 0.000 0.255 122 D C -0.140 176.190 176.300 0.050 0.000 1.174 122 D CA 0.107 54.141 54.000 0.056 0.000 1.008 122 D CB 1.826 42.647 40.800 0.034 0.000 1.101 122 D HN 0.097 nan 8.370 nan 0.000 0.516 123 L N 0.332 121.583 121.223 0.046 0.000 2.408 123 L HA 0.513 4.853 4.340 -0.000 0.000 0.268 123 L C -0.700 176.182 176.870 0.019 0.000 0.986 123 L CA -0.974 53.885 54.840 0.032 0.000 0.820 123 L CB 2.233 44.316 42.059 0.040 0.000 1.303 123 L HN -0.038 nan 8.230 nan 0.000 0.411 124 V N 2.622 122.541 119.914 0.009 0.000 2.680 124 V HA 0.591 4.710 4.120 -0.000 0.000 0.309 124 V C -0.296 175.798 176.094 0.000 0.000 1.052 124 V CA -0.674 61.628 62.300 0.004 0.000 0.908 124 V CB 2.730 34.554 31.823 0.002 0.000 1.001 124 V HN 0.519 nan 8.190 nan 0.000 0.431 125 V N 1.952 121.866 119.914 -0.000 0.000 2.815 125 V HA 0.725 4.845 4.120 -0.000 0.000 0.314 125 V C -0.593 175.499 176.094 -0.003 0.000 1.064 125 V CA -1.138 61.160 62.300 -0.003 0.000 0.952 125 V CB 1.746 33.567 31.823 -0.002 0.000 1.020 125 V HN 0.767 nan 8.190 nan 0.000 0.439 126 K N 1.980 122.377 120.400 -0.004 0.000 2.185 126 K HA 0.689 5.009 4.320 -0.000 0.000 0.269 126 K C 0.502 177.100 176.600 -0.004 0.000 0.987 126 K CA 0.174 56.459 56.287 -0.004 0.000 0.865 126 K CB 1.918 34.415 32.500 -0.005 0.000 1.090 126 K HN 1.095 nan 8.250 nan 0.000 0.450 127 T N -1.986 112.565 114.554 -0.004 0.000 1.944 127 T HA 0.154 4.504 4.350 -0.000 0.000 0.177 127 T C 0.971 175.669 174.700 -0.004 0.000 0.694 127 T CA -0.217 61.881 62.100 -0.004 0.000 1.337 127 T CB -0.027 68.838 68.868 -0.004 0.000 3.196 127 T HN 0.161 nan 8.240 nan 0.000 0.405 128 V N 1.535 121.446 119.914 -0.004 0.000 3.562 128 V HA 0.284 4.404 4.120 -0.000 0.000 0.270 128 V C 1.167 177.258 176.094 -0.004 0.000 1.418 128 V CA 0.196 62.494 62.300 -0.004 0.000 1.033 128 V CB 0.011 31.831 31.823 -0.004 0.000 0.820 128 V HN 0.862 nan 8.190 nan 0.000 0.441 129 E N 1.509 121.706 120.200 -0.004 0.000 2.869 129 E HA 0.210 4.560 4.350 -0.000 0.000 0.207 129 E C 0.950 177.548 176.600 -0.004 0.000 0.986 129 E CA 0.029 56.426 56.400 -0.004 0.000 1.131 129 E CB 0.572 30.269 29.700 -0.005 0.000 1.098 129 E HN 0.365 nan 8.360 nan 0.000 0.459 130 G N 1.836 110.634 108.800 -0.004 0.000 2.819 130 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.272 130 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.272 130 G C -0.216 174.681 174.900 -0.003 0.000 0.701 130 G CA -0.055 45.042 45.100 -0.004 0.000 2.095 130 G HN 0.206 nan 8.290 nan 0.000 0.577 131 D N 1.411 121.809 120.400 -0.003 0.000 2.514 131 D HA 0.122 4.762 4.640 -0.000 0.000 0.267 131 D C -0.134 176.165 176.300 -0.002 0.000 1.165 131 D CA -0.571 53.428 54.000 -0.002 0.000 0.958 131 D CB 0.253 41.052 40.800 -0.002 0.000 0.992 131 D HN 0.076 nan 8.370 nan 0.000 0.506 132 R N 2.576 123.075 120.500 -0.002 0.000 2.215 132 R HA 0.174 4.514 4.340 -0.000 0.000 0.337 132 R C 0.278 176.578 176.300 0.001 0.000 1.010 132 R CA -0.529 55.570 56.100 -0.002 0.000 0.871 132 R CB 1.088 31.387 30.300 -0.003 0.000 1.134 132 R HN 0.239 nan 8.270 nan 0.000 0.477 133 K N 2.814 123.215 120.400 0.001 0.000 2.351 133 K HA 0.035 4.355 4.320 -0.000 0.000 0.287 133 K C 0.406 177.008 176.600 0.003 0.000 1.068 133 K CA 0.064 56.354 56.287 0.004 0.000 0.998 133 K CB 0.637 33.140 32.500 0.004 0.000 0.968 133 K HN 0.275 nan 8.250 nan 0.000 0.464 134 V N 2.716 122.635 119.914 0.009 0.000 3.661 134 V HA 0.060 4.179 4.120 -0.000 0.000 0.271 134 V C -0.321 175.783 176.094 0.018 0.000 1.315 134 V CA 0.551 62.856 62.300 0.009 0.000 1.072 134 V CB 0.832 32.660 31.823 0.008 0.000 0.830 134 V HN 0.772 nan 8.190 nan 0.000 0.443 135 S N -0.686 115.032 115.700 0.030 0.000 2.603 135 S HA 0.694 5.164 4.470 -0.000 0.000 0.274 135 S C -0.313 174.314 174.600 0.045 0.000 1.168 135 S CA 0.073 58.304 58.200 0.051 0.000 0.963 135 S CB 1.321 64.591 63.200 0.117 0.000 1.078 135 S HN 0.435 nan 8.310 nan 0.000 0.477 136 G N 1.742 110.547 108.800 0.007 0.000 2.434 136 G HA2 0.751 4.711 3.960 -0.000 0.000 0.330 136 G HA3 0.751 4.711 3.960 -0.000 0.000 0.330 136 G C -0.482 174.408 174.900 -0.017 0.000 1.155 136 G CA -0.282 44.819 45.100 0.001 0.000 0.917 136 G HN 1.535 nan 8.290 nan 0.000 0.493 137 S N -1.236 114.477 115.700 0.022 0.000 2.565 137 S HA 0.810 5.280 4.470 -0.000 0.000 0.269 137 S C -0.838 173.804 174.600 0.070 0.000 1.153 137 S CA -0.193 58.021 58.200 0.024 0.000 0.835 137 S CB 1.652 65.022 63.200 0.283 0.000 1.122 137 S HN 1.954 nan 8.310 nan 0.000 0.462 138 A N 1.373 124.222 122.820 0.049 0.000 2.371 138 A HA 0.775 5.095 4.320 -0.000 0.000 0.311 138 A C -1.701 176.199 177.584 0.527 0.000 1.068 138 A CA -0.605 51.552 52.037 0.199 0.000 0.744 138 A CB 1.101 20.137 19.000 0.059 0.000 1.239 138 A HN 1.142 nan 8.150 nan 0.000 0.435 139 Y N 2.296 122.805 120.300 0.347 0.000 2.393 139 Y HA 0.753 5.303 4.550 -0.000 0.000 0.341 139 Y C -0.288 175.833 175.900 0.367 0.000 0.988 139 Y CA -0.795 57.535 58.100 0.384 0.000 1.078 139 Y CB 1.310 39.891 38.460 0.201 0.000 1.203 139 Y HN 0.660 nan 8.280 nan 0.000 0.453 140 R N 4.058 124.470 120.500 -0.148 0.000 2.673 140 R HA 0.406 4.746 4.340 -0.000 0.000 0.281 140 R C -1.333 174.870 176.300 -0.161 0.000 0.991 140 R CA -0.901 55.194 56.100 -0.007 0.000 0.896 140 R CB 2.015 32.432 30.300 0.196 0.000 1.201 140 R HN 0.833 nan 8.270 nan 0.000 0.457 141 E N 0.440 120.648 120.200 0.013 0.000 2.238 141 E HA 0.499 4.849 4.350 -0.000 0.000 0.267 141 E C -0.670 175.982 176.600 0.087 0.000 0.887 141 E CA -0.522 55.908 56.400 0.050 0.000 0.769 141 E CB 2.673 32.443 29.700 0.117 0.000 1.187 141 E HN 0.324 nan 8.360 nan 0.000 0.416 142 T N 1.132 115.708 114.554 0.037 0.000 2.905 142 T HA 0.219 4.569 4.350 -0.000 0.000 0.283 142 T C 0.836 175.533 174.700 -0.006 0.000 1.031 142 T CA -0.629 61.447 62.100 -0.040 0.000 1.002 142 T CB 1.132 69.880 68.868 -0.199 0.000 1.200 142 T HN 0.304 nan 8.240 nan 0.000 0.560 143 K N 0.739 121.120 120.400 -0.031 0.000 2.211 143 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 143 K C 1.224 177.823 176.600 -0.002 0.000 1.050 143 K CA 1.370 57.651 56.287 -0.009 0.000 0.945 143 K CB 0.155 32.640 32.500 -0.024 0.000 0.732 143 K HN 0.527 nan 8.250 nan 0.000 0.451 144 D N -0.295 120.089 120.400 -0.027 0.000 2.479 144 D HA -0.032 4.608 4.640 -0.000 0.000 0.216 144 D C 0.244 176.546 176.300 0.002 0.000 1.110 144 D CA -0.107 53.883 54.000 -0.016 0.000 0.841 144 D CB 0.380 41.154 40.800 -0.042 0.000 1.040 144 D HN 0.040 nan 8.370 nan 0.000 0.505 145 R N -0.334 120.166 120.500 -0.000 0.000 2.764 145 R HA 0.676 5.016 4.340 -0.000 0.000 0.270 145 R C -0.689 175.677 176.300 0.110 0.000 1.014 145 R CA -0.749 55.369 56.100 0.030 0.000 0.904 145 R CB 1.044 31.323 30.300 -0.035 0.000 1.236 145 R HN -0.080 nan 8.270 nan 0.000 0.466 146 G N 0.631 109.542 108.800 0.184 0.000 2.432 146 G HA2 0.659 4.619 3.960 -0.000 0.000 0.331 146 G HA3 0.659 4.619 3.960 -0.000 0.000 0.331 146 G C -1.879 173.130 174.900 0.182 0.000 1.170 146 G CA -0.694 44.594 45.100 0.315 0.000 0.943 146 G HN 0.453 nan 8.290 nan 0.000 0.483 147 F N 1.071 121.055 119.950 0.057 0.000 2.588 147 F HA 0.564 5.091 4.527 -0.000 0.000 0.314 147 F C -1.026 174.982 175.800 0.348 0.000 1.134 147 F CA -0.832 57.280 58.000 0.187 0.000 0.961 147 F CB 2.075 41.213 39.000 0.229 0.000 1.239 147 F HN 0.588 nan 8.300 nan 0.000 0.448 148 H N 5.790 124.907 119.070 0.077 0.000 3.018 148 H HA 0.396 4.952 4.556 -0.000 0.000 0.334 148 H C -1.621 173.884 175.328 0.295 0.000 0.983 148 H CA -0.598 55.697 56.048 0.412 0.000 1.363 148 H CB 1.216 31.384 29.762 0.676 0.000 1.668 148 H HN 0.983 nan 8.280 nan 0.000 0.513 149 H N 2.324 121.340 119.070 -0.090 0.000 2.865 149 H HA 0.825 5.381 4.556 -0.000 0.000 0.372 149 H C -0.617 174.391 175.328 -0.532 0.000 1.173 149 H CA -1.039 54.802 56.048 -0.345 0.000 1.147 149 H CB 2.709 32.367 29.762 -0.174 0.000 1.805 149 H HN 0.720 nan 8.280 nan 0.000 0.553 150 G N -0.187 107.887 108.800 -1.209 0.000 2.495 150 G HA2 0.484 4.444 3.960 -0.000 0.000 0.294 150 G HA3 0.484 4.444 3.960 -0.000 0.000 0.294 150 G C -1.589 172.582 174.900 -1.215 0.000 1.397 150 G CA -0.831 43.584 45.100 -1.143 0.000 0.790 150 G HN 0.715 nan 8.290 nan 0.000 0.486 151 T N 0.326 114.539 114.554 -0.569 0.000 2.893 151 T HA 0.613 4.963 4.350 -0.000 0.000 0.293 151 T C -0.580 174.081 174.700 -0.065 0.000 1.027 151 T CA -0.369 61.533 62.100 -0.330 0.000 0.988 151 T CB 1.580 70.298 68.868 -0.249 0.000 1.043 151 T HN 0.460 nan 8.240 nan 0.000 0.461 152 L N 2.583 123.801 121.223 -0.009 0.000 2.309 152 L HA 0.543 4.883 4.340 -0.000 0.000 0.282 152 L C -0.326 176.531 176.870 -0.022 0.000 1.036 152 L CA -0.855 54.002 54.840 0.028 0.000 0.806 152 L CB 0.996 43.093 42.059 0.064 0.000 1.220 152 L HN 0.388 nan 8.230 nan 0.000 0.429 153 L N 4.617 125.830 121.223 -0.015 0.000 2.268 153 L HA 0.278 4.618 4.340 -0.000 0.000 0.289 153 L C 0.669 177.532 176.870 -0.012 0.000 1.064 153 L CA -0.112 54.714 54.840 -0.023 0.000 0.824 153 L CB 0.800 42.847 42.059 -0.020 0.000 1.202 153 L HN 0.724 nan 8.230 nan 0.000 0.433 154 L N 2.393 123.608 121.223 -0.014 0.000 2.379 154 L HA 0.159 4.499 4.340 -0.000 0.000 0.190 154 L C 0.860 177.726 176.870 -0.007 0.000 1.111 154 L CA 0.550 55.388 54.840 -0.004 0.000 0.820 154 L CB -0.034 42.028 42.059 0.005 0.000 1.046 154 L HN 0.608 nan 8.230 nan 0.000 0.485 155 N N 0.309 119.002 118.700 -0.013 0.000 2.628 155 N HA 0.251 4.991 4.740 -0.000 0.000 0.299 155 N C -0.652 174.854 175.510 -0.007 0.000 1.834 155 N CA -0.122 52.922 53.050 -0.010 0.000 0.871 155 N CB 0.699 39.179 38.487 -0.011 0.000 1.377 155 N HN 0.156 nan 8.380 nan 0.000 0.493 156 A N 0.266 123.083 122.820 -0.005 0.000 2.366 156 A HA 0.262 4.582 4.320 -0.000 0.000 0.272 156 A C -0.080 177.517 177.584 0.021 0.000 1.135 156 A CA -0.359 51.686 52.037 0.013 0.000 0.804 156 A CB 0.262 19.263 19.000 0.002 0.000 1.064 156 A HN 0.369 nan 8.150 nan 0.000 0.499 157 D N 3.095 123.523 120.400 0.047 0.000 2.470 157 D HA 0.183 4.823 4.640 -0.000 0.000 0.226 157 D C 0.716 176.997 176.300 -0.031 0.000 1.196 157 D CA 0.020 54.023 54.000 0.005 0.000 0.979 157 D CB -0.011 40.793 40.800 0.007 0.000 1.059 157 D HN 0.491 nan 8.370 nan 0.000 0.515 158 L N 2.055 123.260 121.223 -0.031 0.000 2.622 158 L HA -0.075 4.265 4.340 -0.000 0.000 0.233 158 L C 2.125 178.951 176.870 -0.074 0.000 1.156 158 L CA 0.433 55.250 54.840 -0.038 0.000 0.866 158 L CB -0.198 41.844 42.059 -0.027 0.000 0.980 158 L HN 0.305 nan 8.230 nan 0.000 0.448 159 S N -1.248 114.390 115.700 -0.104 0.000 2.470 159 S HA -0.003 4.467 4.470 -0.000 0.000 0.222 159 S C 2.039 176.523 174.600 -0.194 0.000 1.024 159 S CA -0.336 57.790 58.200 -0.123 0.000 0.931 159 S CB -0.017 63.121 63.200 -0.104 0.000 0.791 159 S HN 0.284 nan 8.310 nan 0.000 0.513 160 R N 0.776 121.097 120.500 -0.299 0.000 2.117 160 R HA -0.050 4.290 4.340 -0.000 0.000 0.243 160 R C 2.167 178.218 176.300 -0.416 0.000 1.143 160 R CA 1.310 57.132 56.100 -0.463 0.000 0.968 160 R CB -1.238 28.526 30.300 -0.893 0.000 0.863 160 R HN 0.456 nan 8.270 nan 0.000 0.444 161 L N 0.921 121.943 121.223 -0.335 0.000 2.013 161 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 161 L C 2.262 179.109 176.870 -0.038 0.000 1.073 161 L CA 2.211 57.008 54.840 -0.072 0.000 0.753 161 L CB -0.827 41.244 42.059 0.020 0.000 0.890 161 L HN 0.155 nan 8.230 nan 0.000 0.432 162 A N -0.626 122.129 122.820 -0.109 0.000 2.070 162 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 162 A C 1.903 179.371 177.584 -0.194 0.000 1.159 162 A CA 1.551 53.521 52.037 -0.113 0.000 0.656 162 A CB -0.831 18.108 19.000 -0.101 0.000 0.800 162 A HN 0.668 nan 8.150 nan 0.000 0.453 163 N N -0.870 117.618 118.700 -0.352 0.000 2.289 163 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 163 N C 0.590 175.725 175.510 -0.625 0.000 1.016 163 N CA 1.415 54.126 53.050 -0.566 0.000 0.872 163 N CB -0.462 37.518 38.487 -0.846 0.000 0.973 163 N HN 0.704 nan 8.380 nan 0.000 0.433 164 Y N 0.040 120.314 120.300 -0.044 0.000 2.467 164 Y HA 0.385 4.934 4.550 -0.000 0.000 0.250 164 Y C 0.314 176.209 175.900 -0.009 0.000 1.155 164 Y CA -0.285 57.810 58.100 -0.007 0.000 1.249 164 Y CB 0.294 38.771 38.460 0.028 0.000 1.146 164 Y HN -0.151 nan 8.280 nan 0.000 0.524 165 L N 1.095 122.346 121.223 0.046 0.000 2.287 165 L HA 0.349 4.688 4.340 -0.000 0.000 0.287 165 L C -0.296 176.573 176.870 -0.001 0.000 1.022 165 L CA -0.585 54.270 54.840 0.026 0.000 0.814 165 L CB 1.143 43.209 42.059 0.013 0.000 1.217 165 L HN 0.119 nan 8.230 nan 0.000 0.420 166 N N 4.181 122.888 118.700 0.010 0.000 2.407 166 N HA 0.079 4.819 4.740 -0.000 0.000 0.250 166 N C -2.182 173.324 175.510 -0.007 0.000 1.236 166 N CA -0.873 52.181 53.050 0.006 0.000 0.879 166 N CB 0.261 38.762 38.487 0.023 0.000 1.088 166 N HN 0.432 nan 8.380 nan 0.000 0.450 167 P HA 0.120 nan 4.420 nan 0.000 0.277 167 P C -1.241 176.048 177.300 -0.017 0.000 1.240 167 P CA 0.011 63.099 63.100 -0.019 0.000 0.798 167 P CB 0.924 32.611 31.700 -0.021 0.000 0.979 168 D N 1.220 121.605 120.400 -0.026 0.000 2.620 168 D HA 0.180 4.820 4.640 -0.000 0.000 0.252 168 D C 0.465 176.741 176.300 -0.041 0.000 1.207 168 D CA -0.649 53.333 54.000 -0.030 0.000 0.884 168 D CB 1.307 42.086 40.800 -0.036 0.000 1.262 168 D HN -0.071 nan 8.370 nan 0.000 0.552 169 K N 2.100 122.477 120.400 -0.037 0.000 2.209 169 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 169 K C 1.348 177.913 176.600 -0.059 0.000 1.048 169 K CA 1.119 57.381 56.287 -0.041 0.000 0.940 169 K CB 0.014 32.496 32.500 -0.031 0.000 0.729 169 K HN 0.397 nan 8.250 nan 0.000 0.451 170 K N 0.696 121.050 120.400 -0.076 0.000 2.459 170 K HA 0.031 4.351 4.320 -0.000 0.000 0.193 170 K C 0.241 176.766 176.600 -0.125 0.000 1.030 170 K CA 0.210 56.429 56.287 -0.113 0.000 1.026 170 K CB 0.205 32.614 32.500 -0.151 0.000 0.809 170 K HN 0.021 nan 8.250 nan 0.000 0.504 171 K N 2.174 122.516 120.400 -0.097 0.000 2.231 171 K HA 0.109 4.429 4.320 -0.000 0.000 0.275 171 K C -0.740 175.815 176.600 -0.075 0.000 1.105 171 K CA -0.466 55.766 56.287 -0.091 0.000 0.931 171 K CB 0.372 32.829 32.500 -0.072 0.000 1.296 171 K HN -0.134 nan 8.250 nan 0.000 0.446 172 L N 3.143 124.318 121.223 -0.079 0.000 2.584 172 L HA 0.034 4.374 4.340 -0.000 0.000 0.272 172 L C 0.522 177.361 176.870 -0.052 0.000 1.195 172 L CA 0.696 55.499 54.840 -0.062 0.000 0.920 172 L CB 0.002 42.024 42.059 -0.062 0.000 1.173 172 L HN 0.646 nan 8.230 nan 0.000 0.489 173 A N 3.318 126.112 122.820 -0.044 0.000 2.387 173 A HA 0.923 5.243 4.320 -0.000 0.000 0.303 173 A C -0.162 177.402 177.584 -0.034 0.000 1.145 173 A CA -0.246 51.767 52.037 -0.039 0.000 0.801 173 A CB 0.965 19.941 19.000 -0.039 0.000 1.342 173 A HN 0.804 nan 8.150 nan 0.000 0.440 174 A N 0.501 123.302 122.820 -0.031 0.000 2.448 174 A HA 0.427 4.747 4.320 -0.000 0.000 0.239 174 A C 0.540 178.106 177.584 -0.029 0.000 1.080 174 A CA 0.139 52.159 52.037 -0.028 0.000 0.779 174 A CB -0.091 18.893 19.000 -0.027 0.000 1.026 174 A HN 0.757 nan 8.150 nan 0.000 0.499 175 K N 0.296 120.680 120.400 -0.027 0.000 2.132 175 K HA 0.229 4.549 4.320 -0.000 0.000 0.240 175 K C 1.635 178.218 176.600 -0.028 0.000 1.036 175 K CA 0.401 56.672 56.287 -0.026 0.000 0.888 175 K CB 0.291 32.777 32.500 -0.023 0.000 1.071 175 K HN 0.777 nan 8.250 nan 0.000 0.502 176 G N 0.845 109.628 108.800 -0.029 0.000 2.432 176 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.219 176 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.219 176 G C 0.467 175.351 174.900 -0.028 0.000 1.135 176 G CA 0.627 45.709 45.100 -0.031 0.000 0.767 176 G HN 0.280 nan 8.290 nan 0.000 0.550 177 I N 2.031 122.587 120.570 -0.024 0.000 2.315 177 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 177 I C 0.558 176.663 176.117 -0.021 0.000 1.006 177 I CA -0.871 60.416 61.300 -0.022 0.000 1.265 177 I CB 0.511 38.499 38.000 -0.019 0.000 1.387 177 I HN 0.087 nan 8.210 nan 0.000 0.475 178 T N 1.284 115.825 114.554 -0.021 0.000 2.916 178 T HA 0.556 4.906 4.350 -0.000 0.000 0.292 178 T C 0.471 175.161 174.700 -0.017 0.000 1.064 178 T CA -0.233 61.856 62.100 -0.019 0.000 1.011 178 T CB 1.925 70.781 68.868 -0.020 0.000 1.152 178 T HN 0.477 nan 8.240 nan 0.000 0.510 179 S N -0.414 115.277 115.700 -0.015 0.000 2.649 179 S HA 0.297 4.767 4.470 -0.000 0.000 0.246 179 S C -0.012 174.581 174.600 -0.012 0.000 1.057 179 S CA -0.310 57.882 58.200 -0.013 0.000 1.051 179 S CB 0.160 63.353 63.200 -0.012 0.000 1.018 179 S HN 0.642 nan 8.310 nan 0.000 0.569 180 V N 2.809 122.715 119.914 -0.012 0.000 2.398 180 V HA 0.522 4.642 4.120 -0.000 0.000 0.286 180 V C 0.265 176.352 176.094 -0.012 0.000 1.026 180 V CA -0.816 61.477 62.300 -0.011 0.000 0.868 180 V CB 1.169 32.986 31.823 -0.010 0.000 0.982 180 V HN 0.363 nan 8.190 nan 0.000 0.443 181 R N 2.351 122.844 120.500 -0.011 0.000 2.641 181 R HA 0.332 4.672 4.340 -0.000 0.000 0.269 181 R C 0.554 176.847 176.300 -0.012 0.000 1.074 181 R CA 0.055 56.147 56.100 -0.012 0.000 1.133 181 R CB 0.797 31.090 30.300 -0.011 0.000 1.029 181 R HN 0.780 nan 8.270 nan 0.000 0.488 182 S N 0.668 116.361 115.700 -0.013 0.000 2.576 182 S HA 0.057 4.527 4.470 -0.000 0.000 0.276 182 S C 1.159 175.753 174.600 -0.009 0.000 1.339 182 S CA -0.471 57.722 58.200 -0.011 0.000 1.039 182 S CB 0.616 63.808 63.200 -0.014 0.000 0.902 182 S HN 0.638 nan 8.310 nan 0.000 0.516 183 R N 1.912 122.408 120.500 -0.007 0.000 2.148 183 R HA 0.003 4.343 4.340 -0.000 0.000 0.227 183 R C 0.423 176.720 176.300 -0.006 0.000 1.103 183 R CA 0.547 56.644 56.100 -0.005 0.000 0.983 183 R CB -0.992 29.307 30.300 -0.002 0.000 0.874 183 R HN 0.421 nan 8.270 nan 0.000 0.451 184 V N 2.944 122.853 119.914 -0.008 0.000 2.539 184 V HA -0.028 4.092 4.120 -0.000 0.000 0.300 184 V C 0.153 176.241 176.094 -0.010 0.000 1.019 184 V CA 0.845 63.139 62.300 -0.010 0.000 1.160 184 V CB 0.450 32.265 31.823 -0.013 0.000 0.901 184 V HN 0.275 nan 8.190 nan 0.000 0.481 185 T N 4.921 119.470 114.554 -0.009 0.000 2.916 185 T HA 0.343 4.693 4.350 -0.000 0.000 0.298 185 T C 0.103 174.798 174.700 -0.008 0.000 1.031 185 T CA -0.704 61.391 62.100 -0.008 0.000 0.993 185 T CB 1.576 70.441 68.868 -0.006 0.000 1.045 185 T HN 0.600 nan 8.240 nan 0.000 0.454 186 N N 0.866 119.560 118.700 -0.009 0.000 2.267 186 N HA 0.295 5.035 4.740 -0.000 0.000 0.269 186 N C 0.397 175.904 175.510 -0.005 0.000 1.287 186 N CA -0.284 52.762 53.050 -0.008 0.000 0.916 186 N CB 0.258 38.740 38.487 -0.008 0.000 1.052 186 N HN 0.458 nan 8.380 nan 0.000 0.496 187 L N -1.106 120.115 121.223 -0.004 0.000 3.923 187 L HA 0.087 4.427 4.340 -0.000 0.000 0.374 187 L C 1.500 178.370 176.870 -0.001 0.000 1.137 187 L CA 0.367 55.206 54.840 -0.002 0.000 1.351 187 L CB -0.738 41.321 42.059 0.000 0.000 1.720 187 L HN 0.663 nan 8.230 nan 0.000 0.634 188 T N -3.217 111.336 114.554 -0.002 0.000 3.051 188 T HA -0.068 4.282 4.350 -0.000 0.000 0.269 188 T C 1.449 176.147 174.700 -0.002 0.000 1.127 188 T CA 1.215 63.315 62.100 -0.001 0.000 1.107 188 T CB 0.007 68.874 68.868 -0.001 0.000 0.898 188 T HN 0.199 nan 8.240 nan 0.000 0.517 189 E N 1.823 122.021 120.200 -0.003 0.000 2.005 189 E HA 0.018 4.368 4.350 -0.000 0.000 0.198 189 E C 0.789 177.388 176.600 -0.003 0.000 1.010 189 E CA 1.000 57.398 56.400 -0.004 0.000 0.825 189 E CB -0.282 29.416 29.700 -0.004 0.000 0.769 189 E HN 0.574 nan 8.360 nan 0.000 0.456 190 L N 0.661 121.883 121.223 -0.002 0.000 2.783 190 L HA 0.330 4.670 4.340 -0.000 0.000 0.235 190 L C -0.158 176.711 176.870 -0.002 0.000 1.260 190 L CA -0.201 54.637 54.840 -0.002 0.000 1.184 190 L CB 0.396 42.454 42.059 -0.003 0.000 1.472 190 L HN 0.154 nan 8.230 nan 0.000 0.426 191 L N 0.945 122.168 121.223 -0.001 0.000 1.163 191 L HA 0.027 4.367 4.340 -0.000 0.000 0.489 191 L C -2.501 174.370 176.870 0.001 0.000 0.851 191 L CA -0.223 54.617 54.840 -0.000 0.000 1.458 191 L CB 0.177 42.236 42.059 -0.000 0.000 1.368 191 L HN 0.242 nan 8.230 nan 0.000 0.299 192 P HA 0.205 nan 4.420 nan 0.000 0.237 192 P C 0.965 178.266 177.300 0.002 0.000 1.149 192 P CA 1.581 64.682 63.100 0.001 0.000 1.254 192 P CB -0.151 31.549 31.700 -0.000 0.000 1.382 193 G N 2.259 111.061 108.800 0.003 0.000 2.363 193 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.213 193 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.213 193 G C -0.034 174.871 174.900 0.007 0.000 1.028 193 G CA -0.656 44.447 45.100 0.006 0.000 0.822 193 G HN 0.354 nan 8.290 nan 0.000 0.536 194 I N 2.053 122.628 120.570 0.007 0.000 2.696 194 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 194 I C 0.918 177.045 176.117 0.017 0.000 1.129 194 I CA 0.177 61.483 61.300 0.009 0.000 1.410 194 I CB 0.894 38.898 38.000 0.007 0.000 1.399 194 I HN 0.108 nan 8.210 nan 0.000 0.579 195 T N 1.921 116.487 114.554 0.020 0.000 2.952 195 T HA 0.156 4.506 4.350 -0.000 0.000 0.286 195 T C 0.775 175.511 174.700 0.060 0.000 1.024 195 T CA -0.457 61.668 62.100 0.041 0.000 1.029 195 T CB 1.569 70.460 68.868 0.038 0.000 1.094 195 T HN 0.625 nan 8.240 nan 0.000 0.515 196 H N 0.939 119.999 119.070 -0.017 0.000 2.352 196 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 196 H C 1.726 177.045 175.328 -0.016 0.000 1.097 196 H CA 2.193 58.226 56.048 -0.024 0.000 1.311 196 H CB -0.041 29.708 29.762 -0.021 0.000 1.377 196 H HN 0.659 nan 8.280 nan 0.000 0.504 197 E N 0.448 120.600 120.200 -0.081 0.000 2.085 197 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 197 E C 2.412 178.948 176.600 -0.107 0.000 0.994 197 E CA 1.665 57.992 56.400 -0.121 0.000 0.801 197 E CB -0.155 29.537 29.700 -0.014 0.000 0.743 197 E HN 0.695 nan 8.360 nan 0.000 0.453 198 Q N -0.182 119.582 119.800 -0.060 0.000 2.079 198 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 198 Q C 2.229 178.189 176.000 -0.065 0.000 0.974 198 Q CA 1.537 57.313 55.803 -0.045 0.000 0.840 198 Q CB -0.042 28.685 28.738 -0.020 0.000 0.898 198 Q HN 0.210 nan 8.270 nan 0.000 0.430 199 V N 0.201 120.066 119.914 -0.082 0.000 2.667 199 V HA -0.228 3.892 4.120 -0.000 0.000 0.252 199 V C 2.315 178.332 176.094 -0.128 0.000 1.065 199 V CA 1.098 63.349 62.300 -0.080 0.000 1.083 199 V CB -0.557 31.239 31.823 -0.046 0.000 0.692 199 V HN 0.462 nan 8.190 nan 0.000 0.468 200 C N -0.022 119.146 119.300 -0.219 0.000 2.436 200 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 200 C C 2.838 177.739 174.990 -0.147 0.000 1.241 200 C CA 1.255 60.134 59.018 -0.233 0.000 1.721 200 C CB -0.662 26.863 27.740 -0.359 0.000 2.043 200 C HN 0.603 nan 8.230 nan 0.000 0.472 201 E N 1.275 121.410 120.200 -0.108 0.000 2.070 201 E HA -0.161 4.189 4.350 -0.000 0.000 0.197 201 E C 2.164 178.738 176.600 -0.044 0.000 1.004 201 E CA 1.906 58.273 56.400 -0.055 0.000 0.805 201 E CB -0.478 29.208 29.700 -0.023 0.000 0.744 201 E HN 0.518 nan 8.360 nan 0.000 0.451 202 A N 0.373 123.166 122.820 -0.044 0.000 1.873 202 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 202 A C 2.404 179.969 177.584 -0.032 0.000 1.193 202 A CA 2.008 54.028 52.037 -0.028 0.000 0.629 202 A CB -0.946 18.036 19.000 -0.031 0.000 0.826 202 A HN 0.347 nan 8.150 nan 0.000 0.447 203 I N 0.126 120.660 120.570 -0.060 0.000 2.226 203 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 203 I C 2.907 179.001 176.117 -0.039 0.000 1.100 203 I CA 1.887 63.157 61.300 -0.049 0.000 1.374 203 I CB -0.541 37.400 38.000 -0.098 0.000 1.057 203 I HN 0.600 nan 8.210 nan 0.000 0.413 204 T N -1.714 112.760 114.554 -0.134 0.000 2.737 204 T HA -0.155 4.195 4.350 -0.000 0.000 0.265 204 T C 1.848 176.369 174.700 -0.299 0.000 1.038 204 T CA 1.005 62.934 62.100 -0.286 0.000 1.144 204 T CB -0.295 68.334 68.868 -0.399 0.000 0.866 204 T HN 0.169 nan 8.240 nan 0.000 0.434 205 E N 1.940 122.089 120.200 -0.084 0.000 2.070 205 E HA -0.069 4.281 4.350 -0.000 0.000 0.197 205 E C 2.586 179.261 176.600 0.126 0.000 1.004 205 E CA 1.623 58.075 56.400 0.085 0.000 0.805 205 E CB -0.947 28.808 29.700 0.090 0.000 0.744 205 E HN 0.733 nan 8.360 nan 0.000 0.451 206 A N 0.303 123.180 122.820 0.094 0.000 1.969 206 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 206 A C 2.046 179.756 177.584 0.209 0.000 1.169 206 A CA 0.903 53.011 52.037 0.118 0.000 0.635 206 A CB -0.635 18.404 19.000 0.065 0.000 0.810 206 A HN 0.251 nan 8.150 nan 0.000 0.445 207 F N 0.132 120.126 119.950 0.073 0.000 2.075 207 F HA -0.143 4.384 4.527 0.000 0.000 0.297 207 F C 1.882 177.897 175.800 0.358 0.000 1.113 207 F CA 1.330 59.450 58.000 0.201 0.000 1.218 207 F CB -0.571 38.480 39.000 0.085 0.000 0.984 207 F HN 0.234 nan 8.300 nan 0.000 0.472 208 F N 0.760 120.812 119.950 0.169 0.000 2.069 208 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 208 F C 2.721 178.543 175.800 0.036 0.000 1.113 208 F CA 1.003 59.029 58.000 0.043 0.000 1.214 208 F CB -1.824 37.229 39.000 0.089 0.000 0.978 208 F HN 0.083 nan 8.300 nan 0.000 0.474 209 A N -0.406 122.569 122.820 0.258 0.000 1.869 209 A HA -0.349 3.971 4.320 -0.000 0.000 0.218 209 A C 2.107 179.727 177.584 0.060 0.000 1.203 209 A CA 2.384 54.499 52.037 0.131 0.000 0.638 209 A CB -1.620 17.443 19.000 0.105 0.000 0.831 209 A HN 0.554 nan 8.150 nan 0.000 0.450 210 H N -2.293 116.742 119.070 -0.057 0.000 2.353 210 H HA -0.207 4.349 4.556 0.000 0.000 0.298 210 H C 1.437 176.584 175.328 -0.302 0.000 1.103 210 H CA 2.420 58.329 56.048 -0.231 0.000 1.293 210 H CB -0.228 29.302 29.762 -0.387 0.000 1.372 210 H HN 0.574 nan 8.280 nan 0.000 0.501 211 Y N -0.468 119.841 120.300 0.015 0.000 2.466 211 Y HA 0.228 4.778 4.550 -0.000 0.000 0.272 211 Y C 1.604 177.463 175.900 -0.068 0.000 1.169 211 Y CA 0.358 58.428 58.100 -0.050 0.000 1.285 211 Y CB 0.181 38.597 38.460 -0.074 0.000 1.078 211 Y HN 0.397 nan 8.280 nan 0.000 0.523 212 G N 1.661 110.492 108.800 0.051 0.000 2.370 212 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.293 212 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.293 212 G C -0.155 174.755 174.900 0.018 0.000 0.992 212 G CA 0.867 45.980 45.100 0.020 0.000 1.247 212 G HN 0.414 nan 8.290 nan 0.000 0.505 213 E N -0.900 119.307 120.200 0.011 0.000 2.401 213 E HA 0.380 4.730 4.350 -0.000 0.000 0.283 213 E C -0.197 176.263 176.600 -0.234 0.000 1.053 213 E CA -0.961 55.397 56.400 -0.069 0.000 0.842 213 E CB 1.324 31.007 29.700 -0.028 0.000 1.222 213 E HN 0.455 nan 8.360 nan 0.000 0.429 214 R N 0.824 121.058 120.500 -0.444 0.000 2.854 214 R HA 0.830 5.170 4.340 -0.000 0.000 0.271 214 R C -0.898 175.064 176.300 -0.564 0.000 0.996 214 R CA -1.001 54.452 56.100 -1.079 0.000 0.961 214 R CB 2.118 31.863 30.300 -0.925 0.000 1.182 214 R HN 0.192 nan 8.270 nan 0.000 0.479 215 V N 0.764 120.384 119.914 -0.490 0.000 3.147 215 V HA 0.205 4.325 4.120 -0.000 0.000 0.306 215 V C -0.859 175.295 176.094 0.099 0.000 1.209 215 V CA -1.074 61.201 62.300 -0.041 0.000 1.023 215 V CB 2.627 34.533 31.823 0.138 0.000 1.059 215 V HN 0.632 nan 8.190 nan 0.000 0.435 216 E N 1.606 121.861 120.200 0.092 0.000 2.343 216 E HA 0.551 4.901 4.350 -0.000 0.000 0.269 216 E C 0.176 176.874 176.600 0.164 0.000 1.047 216 E CA -0.250 56.226 56.400 0.127 0.000 0.874 216 E CB 1.541 31.282 29.700 0.067 0.000 1.033 216 E HN 0.861 nan 8.360 nan 0.000 0.409 217 A N 3.070 125.991 122.820 0.169 0.000 2.520 217 A HA 0.014 4.334 4.320 -0.000 0.000 0.245 217 A C 0.057 177.696 177.584 0.091 0.000 1.072 217 A CA 0.052 52.171 52.037 0.136 0.000 0.761 217 A CB -0.118 18.952 19.000 0.116 0.000 1.004 217 A HN 0.519 nan 8.150 nan 0.000 0.499 218 E N 2.075 122.322 120.200 0.077 0.000 2.052 218 E HA 0.310 4.660 4.350 -0.000 0.000 0.283 218 E C -0.962 175.671 176.600 0.054 0.000 1.071 218 E CA 0.008 56.435 56.400 0.045 0.000 0.851 218 E CB 0.731 30.440 29.700 0.016 0.000 1.066 218 E HN 0.580 nan 8.360 nan 0.000 0.396 219 I N 5.433 126.031 120.570 0.047 0.000 2.352 219 I HA 0.197 4.367 4.170 -0.000 0.000 0.290 219 I C 0.285 176.421 176.117 0.032 0.000 1.036 219 I CA -0.133 61.198 61.300 0.053 0.000 1.336 219 I CB 0.200 38.225 38.000 0.042 0.000 1.407 219 I HN 0.424 nan 8.210 nan 0.000 0.497 220 I N 3.439 124.047 120.570 0.063 0.000 2.785 220 I HA 0.900 5.070 4.170 -0.000 0.000 0.302 220 I C -0.299 175.824 176.117 0.009 0.000 1.069 220 I CA -0.356 60.977 61.300 0.055 0.000 1.045 220 I CB 2.285 40.328 38.000 0.072 0.000 1.236 220 I HN 0.605 nan 8.210 nan 0.000 0.429 221 S N 2.225 117.808 115.700 -0.195 0.000 2.636 221 S HA 0.566 5.036 4.470 -0.000 0.000 0.268 221 S C -2.644 171.410 174.600 -0.909 0.000 1.159 221 S CA -1.026 56.726 58.200 -0.745 0.000 0.815 221 S CB 1.357 64.307 63.200 -0.417 0.000 1.130 221 S HN 0.468 nan 8.310 nan 0.000 0.471 222 P HA -0.058 nan 4.420 nan 0.000 0.218 222 P C 0.557 177.851 177.300 -0.011 0.000 1.146 222 P CA 1.296 64.222 63.100 -0.292 0.000 0.820 222 P CB -0.142 31.545 31.700 -0.021 0.000 0.778 223 N N -1.280 117.367 118.700 -0.089 0.000 2.236 223 N HA 0.058 4.798 4.740 -0.000 0.000 0.196 223 N C 0.037 175.533 175.510 -0.023 0.000 1.114 223 N CA 0.434 53.472 53.050 -0.020 0.000 0.859 223 N CB 0.484 38.952 38.487 -0.031 0.000 0.982 223 N HN 0.278 nan 8.380 nan 0.000 0.493 224 K N 1.220 121.587 120.400 -0.054 0.000 2.895 224 K HA 0.139 4.458 4.320 -0.000 0.000 0.191 224 K C -0.409 176.158 176.600 -0.054 0.000 1.117 224 K CA -0.291 55.971 56.287 -0.042 0.000 0.988 224 K CB 0.998 33.471 32.500 -0.046 0.000 1.181 224 K HN -0.040 nan 8.250 nan 0.000 0.598 225 T N -0.743 113.786 114.554 -0.043 0.000 2.868 225 T HA 0.370 4.720 4.350 -0.000 0.000 0.292 225 T C -1.766 172.775 174.700 -0.265 0.000 1.028 225 T CA -1.336 60.676 62.100 -0.146 0.000 1.059 225 T CB 0.549 69.386 68.868 -0.050 0.000 0.991 225 T HN 0.125 nan 8.240 nan 0.000 0.531 226 P HA 0.271 nan 4.420 nan 0.000 0.276 226 P C -0.804 176.321 177.300 -0.291 0.000 1.244 226 P CA -0.383 62.491 63.100 -0.376 0.000 0.801 226 P CB 0.523 31.925 31.700 -0.497 0.000 1.006 227 D N 1.716 122.016 120.400 -0.167 0.000 2.483 227 D HA 0.279 4.919 4.640 -0.000 0.000 0.220 227 D C -0.729 175.518 176.300 -0.088 0.000 1.173 227 D CA 0.117 54.059 54.000 -0.097 0.000 0.964 227 D CB -0.897 39.868 40.800 -0.058 0.000 1.046 227 D HN 0.215 nan 8.370 nan 0.000 0.517 228 L N 3.539 124.718 121.223 -0.072 0.000 2.408 228 L HA 0.478 4.818 4.340 -0.000 0.000 0.268 228 L C -2.194 174.692 176.870 0.027 0.000 0.986 228 L CA -2.249 52.568 54.840 -0.037 0.000 0.820 228 L CB 2.269 44.295 42.059 -0.054 0.000 1.303 228 L HN 0.072 nan 8.230 nan 0.000 0.411 229 P HA 0.093 nan 4.420 nan 0.000 0.265 229 P C -0.225 177.094 177.300 0.032 0.000 1.193 229 P CA 0.209 63.317 63.100 0.013 0.000 0.765 229 P CB 0.275 31.968 31.700 -0.012 0.000 0.823 230 N N 0.432 119.154 118.700 0.036 0.000 2.782 230 N HA -0.232 4.508 4.740 -0.000 0.000 0.251 230 N C 0.504 176.022 175.510 0.012 0.000 1.101 230 N CA 0.491 53.547 53.050 0.011 0.000 0.764 230 N CB -1.762 36.709 38.487 -0.028 0.000 1.122 230 N HN 0.400 nan 8.380 nan 0.000 0.561 231 F N 1.258 121.186 119.950 -0.036 0.000 2.102 231 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 231 F C 2.287 178.117 175.800 0.049 0.000 1.105 231 F CA 2.113 60.094 58.000 -0.031 0.000 1.239 231 F CB -0.448 38.520 39.000 -0.054 0.000 0.991 231 F HN 0.206 nan 8.300 nan 0.000 0.474 232 A N 0.068 122.932 122.820 0.073 0.000 1.892 232 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 232 A C 2.207 179.746 177.584 -0.074 0.000 1.188 232 A CA 2.007 54.074 52.037 0.050 0.000 0.631 232 A CB -0.863 18.204 19.000 0.112 0.000 0.822 232 A HN 0.450 nan 8.150 nan 0.000 0.447 233 E N -0.570 119.578 120.200 -0.086 0.000 2.072 233 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 233 E C 2.238 178.730 176.600 -0.180 0.000 0.985 233 E CA 1.609 57.940 56.400 -0.116 0.000 0.801 233 E CB -0.752 28.892 29.700 -0.093 0.000 0.750 233 E HN 0.639 nan 8.360 nan 0.000 0.452 234 T N 1.524 115.940 114.554 -0.230 0.000 2.684 234 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 234 T C 1.578 176.109 174.700 -0.281 0.000 1.036 234 T CA 1.301 63.230 62.100 -0.285 0.000 1.148 234 T CB -0.420 68.269 68.868 -0.298 0.000 0.863 234 T HN 0.118 nan 8.240 nan 0.000 0.436 235 F N 2.381 121.964 119.950 -0.612 0.000 2.146 235 F HA 0.112 4.639 4.527 -0.000 0.000 0.298 235 F C 2.449 178.123 175.800 -0.210 0.000 1.096 235 F CA 0.471 58.195 58.000 -0.461 0.000 1.275 235 F CB -1.124 37.499 39.000 -0.628 0.000 1.008 235 F HN 0.151 nan 8.300 nan 0.000 0.480 236 A N 0.734 123.387 122.820 -0.278 0.000 1.865 236 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 236 A C 2.413 179.854 177.584 -0.240 0.000 1.191 236 A CA 1.947 53.804 52.037 -0.300 0.000 0.623 236 A CB -0.773 18.113 19.000 -0.189 0.000 0.826 236 A HN 0.429 nan 8.150 nan 0.000 0.444 237 R N -1.252 119.121 120.500 -0.212 0.000 2.081 237 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 237 R C 2.493 178.646 176.300 -0.245 0.000 1.131 237 R CA 1.601 57.568 56.100 -0.222 0.000 0.960 237 R CB -0.286 29.847 30.300 -0.279 0.000 0.856 237 R HN 0.631 nan 8.270 nan 0.000 0.436 238 Q N 0.342 120.006 119.800 -0.227 0.000 2.226 238 Q HA -0.046 4.294 4.340 -0.000 0.000 0.204 238 Q C 1.442 177.372 176.000 -0.117 0.000 0.975 238 Q CA 1.673 57.421 55.803 -0.091 0.000 0.866 238 Q CB 0.087 28.846 28.738 0.035 0.000 0.915 238 Q HN 0.112 nan 8.270 nan 0.000 0.440 239 S N -0.255 115.281 115.700 -0.274 0.000 2.528 239 S HA 0.064 4.533 4.470 -0.000 0.000 0.219 239 S C 0.455 174.667 174.600 -0.647 0.000 0.985 239 S CA 0.321 58.147 58.200 -0.624 0.000 0.914 239 S CB -0.039 62.903 63.200 -0.431 0.000 0.776 239 S HN 0.557 nan 8.310 nan 0.000 0.526 240 S N 0.222 115.749 115.700 -0.288 0.000 2.565 240 S HA 0.135 4.605 4.470 -0.000 0.000 0.276 240 S C 0.482 175.069 174.600 -0.022 0.000 1.326 240 S CA -0.747 57.389 58.200 -0.107 0.000 1.045 240 S CB 0.493 63.698 63.200 0.008 0.000 0.918 240 S HN 0.571 nan 8.310 nan 0.000 0.505 241 W N 2.927 124.176 121.300 -0.085 0.000 2.318 241 W HA -0.154 4.505 4.660 -0.000 0.000 0.313 241 W C 1.994 178.611 176.519 0.163 0.000 1.221 241 W CA 1.923 59.307 57.345 0.065 0.000 1.266 241 W CB -0.162 29.296 29.460 -0.003 0.000 1.150 241 W HN 0.848 nan 8.180 nan 0.000 0.496 242 E N -0.479 119.939 120.200 0.363 0.000 2.085 242 E HA -0.293 4.057 4.350 -0.000 0.000 0.194 242 E C 1.963 178.620 176.600 0.095 0.000 0.994 242 E CA 1.842 58.375 56.400 0.222 0.000 0.801 242 E CB -1.340 28.530 29.700 0.283 0.000 0.743 242 E HN 0.640 nan 8.360 nan 0.000 0.453 243 W N 1.687 122.945 121.300 -0.070 0.000 2.407 243 W HA -0.102 4.558 4.660 0.000 0.000 0.305 243 W C 1.499 177.918 176.519 -0.168 0.000 1.196 243 W CA 0.807 58.091 57.345 -0.101 0.000 1.311 243 W CB -0.146 29.246 29.460 -0.113 0.000 1.135 243 W HN 0.008 nan 8.180 nan 0.000 0.514 244 N N 0.121 118.580 118.700 -0.401 0.000 2.135 244 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 244 N C 1.579 176.615 175.510 -0.789 0.000 1.027 244 N CA 1.825 54.498 53.050 -0.628 0.000 0.849 244 N CB -0.981 37.275 38.487 -0.386 0.000 1.002 244 N HN 0.138 nan 8.380 nan 0.000 0.425 245 F N 0.225 119.707 119.950 -0.781 0.000 2.289 245 F HA 0.314 4.841 4.527 -0.000 0.000 0.280 245 F C 1.570 176.995 175.800 -0.626 0.000 1.045 245 F CA 0.829 58.271 58.000 -0.930 0.000 1.236 245 F CB -0.598 37.531 39.000 -1.453 0.000 1.116 245 F HN 0.058 nan 8.300 nan 0.000 0.550 246 G N 1.017 109.546 108.800 -0.451 0.000 2.716 246 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 246 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 246 G C -0.739 174.262 174.900 0.169 0.000 1.337 246 G CA -0.925 44.132 45.100 -0.072 0.000 0.829 246 G HN 0.261 nan 8.290 nan 0.000 0.599 247 Q N 0.194 120.198 119.800 0.339 0.000 2.330 247 Q HA 0.457 4.797 4.340 -0.000 0.000 0.279 247 Q C 1.061 177.153 176.000 0.153 0.000 1.024 247 Q CA 0.374 56.383 55.803 0.344 0.000 0.900 247 Q CB 0.859 29.745 28.738 0.246 0.000 1.221 247 Q HN 1.407 nan 8.270 nan 0.000 0.396 248 A N 5.064 127.731 122.820 -0.255 0.000 2.511 248 A HA 0.212 4.532 4.320 -0.000 0.000 0.242 248 A C -1.967 175.576 177.584 -0.069 0.000 1.069 248 A CA -1.090 50.703 52.037 -0.407 0.000 0.763 248 A CB -0.403 18.076 19.000 -0.869 0.000 1.001 248 A HN 0.467 nan 8.150 nan 0.000 0.498 249 P HA 0.311 nan 4.420 nan 0.000 0.264 249 P C -0.607 176.776 177.300 0.140 0.000 1.193 249 P CA 0.332 63.550 63.100 0.197 0.000 0.763 249 P CB 0.834 32.598 31.700 0.106 0.000 0.810 250 A N 3.817 126.646 122.820 0.014 0.000 2.586 250 A HA 0.643 4.963 4.320 -0.000 0.000 0.320 250 A C -1.024 176.415 177.584 -0.242 0.000 1.281 250 A CA -0.423 51.579 52.037 -0.058 0.000 0.775 250 A CB -0.178 18.749 19.000 -0.121 0.000 1.122 250 A HN 0.339 nan 8.150 nan 0.000 0.470 251 F N 0.237 120.243 119.950 0.094 0.000 2.611 251 F HA 0.464 4.991 4.527 -0.000 0.000 0.324 251 F C 1.536 177.352 175.800 0.027 0.000 1.061 251 F CA -0.116 57.938 58.000 0.090 0.000 0.954 251 F CB 2.214 41.316 39.000 0.170 0.000 1.301 251 F HN 0.420 nan 8.300 nan 0.000 0.482 252 S N -1.684 114.120 115.700 0.174 0.000 2.478 252 S HA 0.155 4.625 4.470 -0.000 0.000 0.222 252 S C 0.190 174.645 174.600 -0.241 0.000 1.008 252 S CA 0.344 58.529 58.200 -0.025 0.000 0.928 252 S CB -0.493 62.681 63.200 -0.043 0.000 0.781 252 S HN 0.555 nan 8.310 nan 0.000 0.518 253 H N 0.170 119.022 119.070 -0.363 0.000 2.621 253 H HA 0.703 5.259 4.556 -0.000 0.000 0.360 253 H C -1.505 173.509 175.328 -0.524 0.000 1.163 253 H CA -0.920 54.732 56.048 -0.659 0.000 1.194 253 H CB 1.946 30.758 29.762 -1.584 0.000 1.649 253 H HN 0.159 nan 8.280 nan 0.000 0.532 254 L N 2.902 124.007 121.223 -0.196 0.000 2.476 254 L HA 0.357 4.697 4.340 -0.000 0.000 0.269 254 L C -1.830 175.106 176.870 0.109 0.000 0.965 254 L CA -0.325 54.460 54.840 -0.091 0.000 0.845 254 L CB 1.331 43.322 42.059 -0.112 0.000 1.259 254 L HN 0.469 nan 8.230 nan 0.000 0.403 255 L N 4.730 126.135 121.223 0.302 0.000 2.322 255 L HA 0.716 5.056 4.340 -0.000 0.000 0.281 255 L C -1.222 175.930 176.870 0.470 0.000 1.014 255 L CA -0.646 54.450 54.840 0.425 0.000 0.815 255 L CB 1.916 44.257 42.059 0.470 0.000 1.247 255 L HN 0.689 nan 8.230 nan 0.000 0.421 256 D N 0.958 121.600 120.400 0.403 0.000 2.756 256 D HA 0.663 5.303 4.640 -0.000 0.000 0.226 256 D C -0.993 175.224 176.300 -0.138 0.000 1.186 256 D CA -0.656 53.418 54.000 0.123 0.000 0.845 256 D CB 2.589 43.409 40.800 0.034 0.000 1.610 256 D HN 0.267 nan 8.370 nan 0.000 0.465 257 E N -0.199 119.649 120.200 -0.587 0.000 2.413 257 E HA 0.619 4.969 4.350 -0.000 0.000 0.277 257 E C -1.746 174.362 176.600 -0.819 0.000 0.958 257 E CA -0.803 55.032 56.400 -0.943 0.000 0.779 257 E CB 2.038 30.519 29.700 -2.033 0.000 1.278 257 E HN 0.369 nan 8.360 nan 0.000 0.456 258 R N 2.577 122.576 120.500 -0.834 0.000 2.437 258 R HA 0.625 4.965 4.340 -0.000 0.000 0.310 258 R C -1.645 174.131 176.300 -0.873 0.000 0.955 258 R CA -0.237 55.479 56.100 -0.640 0.000 0.851 258 R CB 0.324 30.404 30.300 -0.367 0.000 1.161 258 R HN 0.413 nan 8.270 nan 0.000 0.446 259 F N 0.577 120.122 119.950 -0.674 0.000 2.594 259 F HA 0.309 4.836 4.527 0.000 0.000 0.335 259 F C 1.803 177.212 175.800 -0.651 0.000 1.058 259 F CA -0.388 57.128 58.000 -0.807 0.000 0.981 259 F CB 1.881 39.900 39.000 -1.635 0.000 1.289 259 F HN 0.692 nan 8.300 nan 0.000 0.490 260 T N -2.691 111.703 114.554 -0.266 0.000 2.759 260 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 260 T C 1.335 175.997 174.700 -0.064 0.000 1.042 260 T CA 1.567 63.602 62.100 -0.109 0.000 1.140 260 T CB -0.467 68.422 68.868 0.035 0.000 0.864 260 T HN 0.778 nan 8.240 nan 0.000 0.455 261 W N 1.945 123.294 121.300 0.082 0.000 3.290 261 W HA 0.565 5.225 4.660 0.000 0.000 0.287 261 W C 0.550 177.090 176.519 0.034 0.000 1.288 261 W CA -0.335 57.031 57.345 0.034 0.000 1.725 261 W CB -0.417 29.041 29.460 -0.005 0.000 1.103 261 W HN 0.586 nan 8.180 nan 0.000 0.670 262 G N 0.174 108.871 108.800 -0.173 0.000 2.356 262 G HA2 0.310 4.270 3.960 -0.000 0.000 0.300 262 G HA3 0.310 4.270 3.960 -0.000 0.000 0.300 262 G C -1.025 173.726 174.900 -0.248 0.000 1.331 262 G CA -0.520 44.537 45.100 -0.072 0.000 0.905 262 G HN 0.271 nan 8.290 nan 0.000 0.587 263 G N -1.597 107.146 108.800 -0.094 0.000 2.437 263 G HA2 0.714 4.674 3.960 -0.000 0.000 0.319 263 G HA3 0.714 4.674 3.960 -0.000 0.000 0.319 263 G C -0.823 174.089 174.900 0.019 0.000 1.158 263 G CA -0.375 44.666 45.100 -0.100 0.000 0.899 263 G HN 1.328 nan 8.290 nan 0.000 0.502 264 V N 1.025 120.941 119.914 0.003 0.000 2.638 264 V HA 0.416 4.536 4.120 -0.000 0.000 0.306 264 V C -0.788 175.362 176.094 0.094 0.000 1.052 264 V CA -0.806 61.551 62.300 0.096 0.000 0.885 264 V CB 1.883 33.788 31.823 0.137 0.000 0.999 264 V HN 0.865 nan 8.190 nan 0.000 0.424 265 E N 3.874 124.209 120.200 0.224 0.000 2.191 265 E HA 0.559 4.909 4.350 -0.000 0.000 0.263 265 E C -1.152 175.619 176.600 0.286 0.000 0.881 265 E CA -0.733 55.813 56.400 0.244 0.000 0.757 265 E CB 2.530 32.425 29.700 0.325 0.000 1.147 265 E HN 0.478 nan 8.360 nan 0.000 0.414 266 L N 4.210 125.584 121.223 0.252 0.000 2.262 266 L HA 0.284 4.624 4.340 -0.000 0.000 0.288 266 L C -1.105 175.872 176.870 0.178 0.000 1.035 266 L CA -0.259 54.727 54.840 0.243 0.000 0.820 266 L CB 0.178 42.406 42.059 0.282 0.000 1.204 266 L HN 0.569 nan 8.230 nan 0.000 0.424 267 H N 6.218 125.330 119.070 0.070 0.000 2.458 267 H HA 0.624 5.180 4.556 -0.000 0.000 0.330 267 H C -1.042 174.063 175.328 -0.371 0.000 1.111 267 H CA -0.158 55.776 56.048 -0.190 0.000 1.245 267 H CB 1.388 30.835 29.762 -0.525 0.000 1.456 267 H HN 0.646 nan 8.280 nan 0.000 0.488 268 F N -0.561 119.300 119.950 -0.149 0.000 2.719 268 F HA 0.354 4.881 4.527 -0.000 0.000 0.309 268 F C -1.697 174.267 175.800 0.273 0.000 1.138 268 F CA -1.212 56.811 58.000 0.038 0.000 0.943 268 F CB 1.145 40.100 39.000 -0.076 0.000 1.304 268 F HN 0.165 nan 8.300 nan 0.000 0.445 269 D N 1.498 122.147 120.400 0.415 0.000 2.248 269 D HA 0.650 5.290 4.640 -0.000 0.000 0.246 269 D C -1.019 175.348 176.300 0.111 0.000 1.027 269 D CA -0.364 53.771 54.000 0.225 0.000 0.853 269 D CB 2.657 43.587 40.800 0.217 0.000 1.243 269 D HN 0.513 nan 8.370 nan 0.000 0.462 270 V N 1.977 121.868 119.914 -0.038 0.000 2.487 270 V HA 0.402 4.522 4.120 -0.000 0.000 0.298 270 V C -0.323 175.792 176.094 0.036 0.000 1.028 270 V CA -0.625 61.632 62.300 -0.072 0.000 0.860 270 V CB 1.734 33.344 31.823 -0.355 0.000 0.991 270 V HN 0.413 nan 8.190 nan 0.000 0.427 271 E N 2.931 123.178 120.200 0.079 0.000 2.256 271 E HA 0.550 4.899 4.350 -0.000 0.000 0.268 271 E C -0.731 175.944 176.600 0.125 0.000 0.877 271 E CA -0.926 55.527 56.400 0.089 0.000 0.757 271 E CB 1.858 31.604 29.700 0.076 0.000 1.183 271 E HN 0.583 nan 8.360 nan 0.000 0.418 272 K N 1.455 121.923 120.400 0.114 0.000 3.096 272 K HA -0.272 4.048 4.320 -0.000 0.000 0.266 272 K C 0.631 177.366 176.600 0.224 0.000 1.043 272 K CA 0.583 56.957 56.287 0.144 0.000 0.758 272 K CB -1.586 30.994 32.500 0.133 0.000 1.260 272 K HN 1.059 nan 8.250 nan 0.000 0.481 273 G N -0.710 108.172 108.800 0.137 0.000 2.184 273 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.264 273 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.264 273 G C -0.257 174.550 174.900 -0.155 0.000 0.975 273 G CA 0.858 45.974 45.100 0.027 0.000 0.642 273 G HN 0.599 nan 8.290 nan 0.000 0.536 274 H N -1.067 118.055 119.070 0.088 0.000 2.690 274 H HA 0.624 5.180 4.556 -0.000 0.000 0.368 274 H C 0.419 175.787 175.328 0.066 0.000 1.150 274 H CA -0.921 55.176 56.048 0.082 0.000 1.174 274 H CB 1.220 31.015 29.762 0.056 0.000 1.684 274 H HN 0.166 nan 8.280 nan 0.000 0.538 275 I N 2.194 122.869 120.570 0.175 0.000 2.581 275 I HA -0.067 4.103 4.170 -0.000 0.000 0.285 275 I C 1.130 177.335 176.117 0.147 0.000 1.129 275 I CA 0.344 61.721 61.300 0.129 0.000 1.397 275 I CB 0.779 38.821 38.000 0.070 0.000 1.399 275 I HN 0.831 nan 8.210 nan 0.000 0.537 276 T N 3.710 118.353 114.554 0.148 0.000 3.054 276 T HA 0.113 4.463 4.350 -0.000 0.000 0.259 276 T C 0.574 175.364 174.700 0.150 0.000 1.092 276 T CA -0.029 62.148 62.100 0.128 0.000 1.121 276 T CB 0.103 69.035 68.868 0.107 0.000 0.912 276 T HN 0.732 nan 8.240 nan 0.000 0.489 277 R N -0.267 120.367 120.500 0.223 0.000 2.664 277 R HA 0.752 5.092 4.340 -0.000 0.000 0.260 277 R C -2.051 174.491 176.300 0.403 0.000 1.062 277 R CA -1.106 55.171 56.100 0.295 0.000 0.902 277 R CB 0.976 31.459 30.300 0.304 0.000 1.258 277 R HN 0.167 nan 8.270 nan 0.000 0.465 278 A N 1.440 124.438 122.820 0.297 0.000 2.587 278 A HA 0.653 4.973 4.320 -0.000 0.000 0.293 278 A C -1.665 175.890 177.584 -0.047 0.000 1.087 278 A CA -0.735 51.344 52.037 0.070 0.000 0.692 278 A CB 2.623 21.643 19.000 0.033 0.000 1.291 278 A HN 0.747 nan 8.150 nan 0.000 0.407 279 Q N 0.712 120.311 119.800 -0.334 0.000 2.315 279 Q HA 0.651 4.991 4.340 -0.000 0.000 0.273 279 Q C -2.175 173.653 176.000 -0.286 0.000 1.053 279 Q CA -0.551 55.080 55.803 -0.288 0.000 0.817 279 Q CB 2.437 31.051 28.738 -0.207 0.000 1.326 279 Q HN 0.658 nan 8.270 nan 0.000 0.423 280 V N 4.438 124.142 119.914 -0.349 0.000 2.487 280 V HA 0.565 4.685 4.120 -0.000 0.000 0.298 280 V C -1.032 174.822 176.094 -0.400 0.000 1.028 280 V CA -0.463 61.725 62.300 -0.186 0.000 0.860 280 V CB 1.166 32.959 31.823 -0.051 0.000 0.991 280 V HN 0.638 nan 8.190 nan 0.000 0.427 281 F N 2.096 122.131 119.950 0.143 0.000 2.507 281 F HA 0.823 5.350 4.527 -0.000 0.000 0.327 281 F C 0.437 176.298 175.800 0.102 0.000 1.068 281 F CA -0.514 57.550 58.000 0.107 0.000 0.965 281 F CB 2.323 41.397 39.000 0.123 0.000 1.192 281 F HN 0.436 nan 8.300 nan 0.000 0.476 282 T N 0.023 114.737 114.554 0.266 0.000 2.957 282 T HA 0.254 4.604 4.350 -0.000 0.000 0.336 282 T C -0.868 173.921 174.700 0.148 0.000 1.462 282 T CA -0.738 61.477 62.100 0.193 0.000 1.073 282 T CB 1.049 70.030 68.868 0.188 0.000 1.319 282 T HN 0.668 nan 8.240 nan 0.000 0.485 283 D N 1.451 121.924 120.400 0.122 0.000 2.342 283 D HA 0.205 4.845 4.640 -0.000 0.000 0.221 283 D C 0.826 177.201 176.300 0.124 0.000 1.101 283 D CA -0.202 53.854 54.000 0.094 0.000 0.837 283 D CB 0.056 40.891 40.800 0.058 0.000 0.938 283 D HN 0.316 nan 8.370 nan 0.000 0.508 284 S N 0.241 116.051 115.700 0.183 0.000 2.558 284 S HA 0.005 4.475 4.470 -0.000 0.000 0.291 284 S C 1.408 176.086 174.600 0.131 0.000 1.306 284 S CA -0.466 57.870 58.200 0.227 0.000 1.056 284 S CB 0.276 63.636 63.200 0.267 0.000 0.836 284 S HN 0.303 nan 8.310 nan 0.000 0.504 285 L N 3.614 124.911 121.223 0.122 0.000 2.265 285 L HA -0.049 4.291 4.340 -0.000 0.000 0.215 285 L C 0.441 177.348 176.870 0.062 0.000 1.117 285 L CA 0.990 55.882 54.840 0.087 0.000 0.782 285 L CB -0.402 41.709 42.059 0.087 0.000 0.914 285 L HN 0.629 nan 8.230 nan 0.000 0.441 286 N N -0.863 117.856 118.700 0.031 0.000 2.804 286 N HA 0.165 4.905 4.740 -0.000 0.000 0.251 286 N C -2.141 173.344 175.510 -0.043 0.000 1.250 286 N CA -0.974 52.076 53.050 0.000 0.000 0.820 286 N CB 1.045 39.514 38.487 -0.030 0.000 1.156 286 N HN -0.133 nan 8.380 nan 0.000 0.512 287 P HA -0.030 nan 4.420 nan 0.000 0.233 287 P C 1.047 178.302 177.300 -0.076 0.000 1.167 287 P CA 0.375 63.462 63.100 -0.021 0.000 0.770 287 P CB 0.364 32.081 31.700 0.028 0.000 0.837 288 A N 1.547 124.331 122.820 -0.060 0.000 1.908 288 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 288 A C -0.042 177.376 177.584 -0.276 0.000 1.181 288 A CA 1.790 53.814 52.037 -0.021 0.000 0.627 288 A CB -2.154 16.961 19.000 0.193 0.000 0.818 288 A HN 0.245 nan 8.150 nan 0.000 0.445 289 P HA -0.047 nan 4.420 nan 0.000 0.222 289 P C 1.307 178.316 177.300 -0.485 0.000 1.153 289 P CA 0.676 63.080 63.100 -1.160 0.000 0.798 289 P CB -0.111 30.721 31.700 -1.448 0.000 0.796 290 L N 0.124 121.157 121.223 -0.317 0.000 2.093 290 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 290 L C 2.571 179.381 176.870 -0.100 0.000 1.085 290 L CA 1.770 56.519 54.840 -0.152 0.000 0.755 290 L CB -1.190 40.827 42.059 -0.069 0.000 0.904 290 L HN -0.063 nan 8.230 nan 0.000 0.435 291 E N -0.375 119.770 120.200 -0.091 0.000 2.072 291 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 291 E C 2.346 178.931 176.600 -0.024 0.000 0.985 291 E CA 1.101 57.474 56.400 -0.045 0.000 0.801 291 E CB -0.306 29.389 29.700 -0.008 0.000 0.750 291 E HN 0.498 nan 8.360 nan 0.000 0.452 292 A N 1.283 124.092 122.820 -0.018 0.000 1.902 292 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 292 A C 2.212 179.795 177.584 -0.001 0.000 1.181 292 A CA 1.120 53.178 52.037 0.036 0.000 0.623 292 A CB -0.642 18.444 19.000 0.143 0.000 0.818 292 A HN 0.248 nan 8.150 nan 0.000 0.443 293 L N -0.051 121.138 121.223 -0.056 0.000 2.013 293 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 293 L C 2.681 179.535 176.870 -0.027 0.000 1.073 293 L CA 2.442 57.256 54.840 -0.043 0.000 0.753 293 L CB -0.693 41.330 42.059 -0.059 0.000 0.890 293 L HN 0.353 nan 8.230 nan 0.000 0.432 294 A N -0.411 122.390 122.820 -0.032 0.000 1.917 294 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 294 A C 2.350 179.931 177.584 -0.005 0.000 1.182 294 A CA 1.822 53.841 52.037 -0.030 0.000 0.633 294 A CB -1.737 17.229 19.000 -0.057 0.000 0.819 294 A HN 0.591 nan 8.150 nan 0.000 0.448 295 G N -0.941 107.862 108.800 0.006 0.000 2.432 295 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 295 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 295 G C 1.703 176.617 174.900 0.023 0.000 1.135 295 G CA 0.786 45.899 45.100 0.022 0.000 0.767 295 G HN 0.577 nan 8.290 nan 0.000 0.550 296 R N -0.408 120.102 120.500 0.016 0.000 2.246 296 R HA 0.265 4.605 4.340 -0.000 0.000 0.199 296 R C 2.178 178.482 176.300 0.007 0.000 0.984 296 R CA -0.021 56.088 56.100 0.015 0.000 1.015 296 R CB -0.123 30.186 30.300 0.015 0.000 0.930 296 R HN 0.343 nan 8.270 nan 0.000 0.475 297 L N 1.029 122.250 121.223 -0.003 0.000 2.395 297 L HA -0.030 4.310 4.340 -0.000 0.000 0.218 297 L C 0.451 177.331 176.870 0.017 0.000 1.130 297 L CA 0.396 55.227 54.840 -0.015 0.000 0.826 297 L CB -0.172 41.857 42.059 -0.050 0.000 0.941 297 L HN 0.070 nan 8.230 nan 0.000 0.451 298 Q N 0.917 120.738 119.800 0.035 0.000 2.255 298 Q HA 0.118 4.458 4.340 -0.000 0.000 0.280 298 Q C 1.215 177.253 176.000 0.063 0.000 1.068 298 Q CA 0.995 56.834 55.803 0.058 0.000 0.911 298 Q CB 0.396 29.168 28.738 0.057 0.000 1.157 298 Q HN 0.422 nan 8.270 nan 0.000 0.380 299 G N 1.626 110.477 108.800 0.084 0.000 2.205 299 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.261 299 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.261 299 G C 0.421 175.421 174.900 0.167 0.000 0.980 299 G CA -0.010 45.147 45.100 0.095 0.000 0.632 299 G HN 0.733 nan 8.290 nan 0.000 0.533 300 C N 1.550 120.926 119.300 0.126 0.000 2.634 300 C HA 0.504 4.964 4.460 -0.000 0.000 0.418 300 C C 1.511 176.567 174.990 0.110 0.000 1.373 300 C CA -0.482 58.597 59.018 0.103 0.000 1.756 300 C CB -0.750 27.004 27.740 0.023 0.000 2.589 300 C HN 0.872 nan 8.230 nan 0.000 0.602 301 L N 6.794 128.039 121.223 0.038 0.000 2.578 301 L HA 0.061 4.401 4.340 -0.000 0.000 0.279 301 L C -0.079 176.717 176.870 -0.123 0.000 1.227 301 L CA 0.498 55.190 54.840 -0.247 0.000 0.900 301 L CB -0.026 41.912 42.059 -0.202 0.000 1.144 301 L HN 0.750 nan 8.230 nan 0.000 0.496 302 Y N 6.785 126.938 120.300 -0.246 0.000 2.570 302 Y HA 0.391 4.941 4.550 -0.000 0.000 0.336 302 Y C 0.029 175.841 175.900 -0.146 0.000 1.284 302 Y CA 0.028 58.026 58.100 -0.170 0.000 1.761 302 Y CB -0.487 37.906 38.460 -0.112 0.000 1.724 302 Y HN 0.661 nan 8.280 nan 0.000 0.455 303 R N 2.479 122.724 120.500 -0.426 0.000 2.561 303 R HA 0.512 4.852 4.340 -0.000 0.000 0.266 303 R C 0.560 176.667 176.300 -0.323 0.000 1.091 303 R CA 0.122 55.991 56.100 -0.385 0.000 0.927 303 R CB 1.280 31.444 30.300 -0.225 0.000 1.240 303 R HN 0.473 nan 8.270 nan 0.000 0.449 304 A N 2.691 125.326 122.820 -0.308 0.000 1.927 304 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 304 A C 0.638 178.124 177.584 -0.164 0.000 1.185 304 A CA 1.981 53.874 52.037 -0.240 0.000 0.639 304 A CB -0.759 18.120 19.000 -0.201 0.000 0.820 304 A HN 0.848 nan 8.150 nan 0.000 0.451 308 Q N 0.546 120.294 119.800 -0.086 0.000 2.050 308 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 308 Q C 1.809 177.789 176.000 -0.035 0.000 0.980 308 Q CA 2.012 57.783 55.803 -0.052 0.000 0.840 308 Q CB -0.083 28.625 28.738 -0.049 0.000 0.898 308 Q HN 0.305 nan 8.270 nan 0.000 0.424 309 Q N 1.175 120.954 119.800 -0.036 0.000 2.096 309 Q HA -0.230 4.110 4.340 -0.000 0.000 0.208 309 Q C 1.826 177.818 176.000 -0.014 0.000 0.993 309 Q CA 1.711 57.501 55.803 -0.022 0.000 0.862 309 Q CB -0.066 28.659 28.738 -0.022 0.000 0.915 309 Q HN 0.287 nan 8.270 nan 0.000 0.416 310 E N -0.618 119.570 120.200 -0.020 0.000 2.077 310 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 310 E C 2.223 178.818 176.600 -0.008 0.000 0.989 310 E CA 1.100 57.493 56.400 -0.011 0.000 0.800 310 E CB -0.851 28.839 29.700 -0.018 0.000 0.746 310 E HN 0.489 nan 8.360 nan 0.000 0.452 311 C N 1.230 120.518 119.300 -0.019 0.000 2.432 311 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 311 C C 2.433 177.417 174.990 -0.011 0.000 1.249 311 C CA 0.983 59.989 59.018 -0.020 0.000 1.725 311 C CB -0.674 27.055 27.740 -0.019 0.000 2.028 311 C HN 0.410 nan 8.230 nan 0.000 0.477 312 E N 0.140 120.337 120.200 -0.005 0.000 2.285 312 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 312 E C 2.282 178.892 176.600 0.017 0.000 0.997 312 E CA 0.782 57.184 56.400 0.003 0.000 0.845 312 E CB -0.171 29.530 29.700 0.001 0.000 0.782 312 E HN 0.720 nan 8.360 nan 0.000 0.491 313 A N 1.119 123.950 122.820 0.018 0.000 2.032 313 A HA -0.182 4.138 4.320 -0.000 0.000 0.221 313 A C 2.054 179.669 177.584 0.052 0.000 1.165 313 A CA 1.027 53.080 52.037 0.026 0.000 0.645 313 A CB -0.565 18.448 19.000 0.021 0.000 0.807 313 A HN 0.189 nan 8.150 nan 0.000 0.453 314 L N -1.056 120.213 121.223 0.077 0.000 2.362 314 L HA -0.116 4.224 4.340 -0.000 0.000 0.219 314 L C 2.355 179.352 176.870 0.212 0.000 1.134 314 L CA 0.417 55.362 54.840 0.174 0.000 0.807 314 L CB -0.494 41.676 42.059 0.184 0.000 0.927 314 L HN 0.437 nan 8.230 nan 0.000 0.447 315 L N -0.236 121.054 121.223 0.111 0.000 2.013 315 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 315 L C 2.455 179.367 176.870 0.070 0.000 1.073 315 L CA 1.595 56.490 54.840 0.092 0.000 0.753 315 L CB -0.529 41.555 42.059 0.041 0.000 0.890 315 L HN 0.011 nan 8.230 nan 0.000 0.432 316 V N -0.307 119.627 119.914 0.034 0.000 2.546 316 V HA -0.296 3.824 4.120 -0.000 0.000 0.254 316 V C 1.603 177.667 176.094 -0.050 0.000 1.076 316 V CA 2.446 64.743 62.300 -0.004 0.000 1.087 316 V CB -0.555 31.262 31.823 -0.011 0.000 0.674 316 V HN 0.606 nan 8.190 nan 0.000 0.470 317 D N -1.665 118.683 120.400 -0.087 0.000 2.369 317 D HA 0.123 4.763 4.640 -0.000 0.000 0.211 317 D C 0.029 175.993 176.300 -0.559 0.000 1.077 317 D CA 0.297 54.099 54.000 -0.330 0.000 0.842 317 D CB 0.367 40.917 40.800 -0.417 0.000 0.947 317 D HN 0.546 nan 8.370 nan 0.000 0.509 318 F N 0.737 120.665 119.950 -0.036 0.000 2.577 318 F HA 0.241 4.768 4.527 0.000 0.000 0.342 318 F C -1.633 174.136 175.800 -0.053 0.000 1.479 318 F CA -1.655 56.315 58.000 -0.049 0.000 1.110 318 F CB 1.452 40.411 39.000 -0.069 0.000 1.306 318 F HN -0.196 nan 8.300 nan 0.000 0.554 319 P HA -0.192 nan 4.420 nan 0.000 0.216 319 P C 1.034 178.355 177.300 0.034 0.000 1.150 319 P CA 1.588 64.710 63.100 0.037 0.000 0.837 319 P CB 0.435 32.142 31.700 0.011 0.000 0.786 320 E N -0.367 119.859 120.200 0.044 0.000 2.478 320 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 320 E C 0.871 177.467 176.600 -0.007 0.000 1.046 320 E CA 0.801 57.217 56.400 0.025 0.000 0.870 320 E CB -0.252 29.471 29.700 0.037 0.000 0.818 320 E HN 0.414 nan 8.360 nan 0.000 0.527 321 Q N -0.104 119.692 119.800 -0.007 0.000 2.182 321 Q HA 0.091 4.431 4.340 -0.000 0.000 0.270 321 Q C 1.125 177.037 176.000 -0.147 0.000 0.861 321 Q CA -0.133 55.594 55.803 -0.126 0.000 1.098 321 Q CB 0.809 29.431 28.738 -0.192 0.000 1.188 321 Q HN 0.049 nan 8.270 nan 0.000 0.464 322 E N 1.297 121.453 120.200 -0.073 0.000 2.130 322 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 322 E C 1.431 177.974 176.600 -0.095 0.000 0.998 322 E CA 1.302 57.667 56.400 -0.059 0.000 0.806 322 E CB 0.386 30.073 29.700 -0.021 0.000 0.738 322 E HN 0.390 nan 8.360 nan 0.000 0.459 323 K N 0.442 120.767 120.400 -0.126 0.000 2.067 323 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 323 K C 1.957 178.438 176.600 -0.198 0.000 1.048 323 K CA 1.145 57.374 56.287 -0.096 0.000 0.954 323 K CB 0.013 32.491 32.500 -0.036 0.000 0.737 323 K HN -0.106 nan 8.250 nan 0.000 0.444 324 E N 1.243 121.116 120.200 -0.545 0.000 2.086 324 E HA -0.229 4.121 4.350 -0.000 0.000 0.205 324 E C 1.975 178.268 176.600 -0.511 0.000 1.027 324 E CA 2.061 57.841 56.400 -1.034 0.000 0.830 324 E CB -0.236 28.619 29.700 -1.408 0.000 0.751 324 E HN 0.278 nan 8.360 nan 0.000 0.456 325 L N 0.345 121.361 121.223 -0.345 0.000 2.056 325 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 325 L C 2.592 179.417 176.870 -0.076 0.000 1.078 325 L CA 1.626 56.351 54.840 -0.192 0.000 0.749 325 L CB -0.422 41.551 42.059 -0.144 0.000 0.901 325 L HN 0.174 nan 8.230 nan 0.000 0.433 326 R N 0.069 120.542 120.500 -0.046 0.000 2.115 326 R HA -0.130 4.210 4.340 -0.000 0.000 0.230 326 R C 1.729 178.083 176.300 0.089 0.000 1.111 326 R CA 1.370 57.483 56.100 0.023 0.000 0.976 326 R CB -0.473 29.843 30.300 0.027 0.000 0.870 326 R HN 0.390 nan 8.270 nan 0.000 0.445 327 E N 1.048 121.321 120.200 0.121 0.000 2.170 327 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 327 E C 2.115 178.911 176.600 0.326 0.000 0.981 327 E CA 0.617 57.175 56.400 0.262 0.000 0.830 327 E CB -0.024 29.905 29.700 0.382 0.000 0.775 327 E HN 0.282 nan 8.360 nan 0.000 0.470 328 L N 0.833 122.151 121.223 0.158 0.000 2.012 328 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 328 L C 2.722 179.784 176.870 0.321 0.000 1.073 328 L CA 1.107 56.121 54.840 0.291 0.000 0.748 328 L CB -0.373 41.766 42.059 0.133 0.000 0.891 328 L HN 0.136 nan 8.230 nan 0.000 0.431 329 S N -0.551 115.242 115.700 0.155 0.000 2.359 329 S HA -0.264 4.206 4.470 -0.000 0.000 0.223 329 S C 2.068 176.729 174.600 0.102 0.000 1.039 329 S CA 1.556 59.808 58.200 0.088 0.000 1.042 329 S CB -0.192 63.035 63.200 0.045 0.000 0.915 329 S HN 0.476 nan 8.310 nan 0.000 0.439 330 A N 0.305 123.221 122.820 0.160 0.000 1.969 330 A HA 0.073 4.393 4.320 -0.000 0.000 0.218 330 A C 1.037 178.753 177.584 0.221 0.000 1.169 330 A CA 0.881 53.012 52.037 0.156 0.000 0.635 330 A CB -0.899 18.199 19.000 0.164 0.000 0.810 330 A HN 0.787 nan 8.150 nan 0.000 0.445 334 G N 0.192 108.919 108.800 -0.121 0.000 2.395 334 G HA2 0.274 4.234 3.960 -0.000 0.000 0.214 334 G HA3 0.274 4.234 3.960 -0.000 0.000 0.214 334 G C 1.604 176.427 174.900 -0.129 0.000 1.177 334 G CA 1.509 46.559 45.100 -0.083 0.000 0.794 334 G HN 1.214 nan 8.290 nan 0.000 0.532 335 A N -0.043 122.613 122.820 -0.273 0.000 1.968 335 A HA 0.305 4.625 4.320 -0.000 0.000 0.217 335 A C 1.170 178.648 177.584 -0.177 0.000 1.169 335 A CA 0.532 52.409 52.037 -0.267 0.000 0.638 335 A CB -0.213 18.382 19.000 -0.676 0.000 0.812 335 A HN 0.199 nan 8.150 nan 0.000 0.446 336 V N 2.306 122.069 119.914 -0.251 0.000 2.338 336 V HA 0.203 4.323 4.120 -0.000 0.000 0.255 336 V C 0.461 176.436 176.094 -0.198 0.000 1.082 336 V CA -0.013 62.150 62.300 -0.228 0.000 0.951 336 V CB -0.405 31.176 31.823 -0.403 0.000 1.102 336 V HN 0.464 nan 8.190 nan 0.000 0.489 337 R N 0.000 120.469 120.500 -0.052 0.000 2.786 337 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 337 R CA 0.000 56.088 56.100 -0.021 0.000 0.921 337 R CB 0.000 30.321 30.300 0.035 0.000 0.687 337 R HN 0.000 nan 8.270 nan 0.000 0.535