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 3l1w_1_F DATA FIRST_RESID 2 DATA SEQUENCE KIATYNVRVD TEYDQDWQWS FRKEAVCQLI NFHDWSLCCI QEVRPNQVRD DATA SEQUENCE LKAYTTFTCL SAEREGDGQG EGLAILYNEQ KVQAIDTGYF WLSETPQQPS DATA SEQUENCE IHPEAGCPRI ALWGLFKETT QNTPFLVINV HLDHISAHAR LAGXTVILEE DATA SEQUENCE LHDKIAQYPT LLXGDFNAES GEEVHQLVQK KFQDSKNLAT HYGPRGTFQN DATA SEQUENCE FTYTKPWAEL EEIDYIYVKG WQVQQTASLT DSIDGRFPSD HFPLEAEVAG DATA SEQUENCE E 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.653 176.600 0.089 0.000 0.988 2 K CA 0.000 56.350 56.287 0.105 0.000 0.838 2 K CB 0.000 32.648 32.500 0.246 0.000 1.064 3 I N -1.616 118.909 120.570 -0.075 0.000 2.934 3 I HA 0.971 5.141 4.170 0.001 0.000 0.306 3 I C -0.871 174.941 176.117 -0.508 0.000 1.110 3 I CA -1.017 60.145 61.300 -0.230 0.000 1.019 3 I CB 2.536 40.375 38.000 -0.268 0.000 1.227 3 I HN 0.615 nan 8.210 nan 0.000 0.434 4 A N 1.959 124.366 122.820 -0.688 0.000 2.609 4 A HA 0.826 5.147 4.320 0.001 0.000 0.291 4 A C -0.959 176.281 177.584 -0.573 0.000 1.096 4 A CA -0.545 50.954 52.037 -0.897 0.000 0.684 4 A CB 1.904 19.671 19.000 -2.055 0.000 1.282 4 A HN 0.851 nan 8.150 nan 0.000 0.412 5 T N -0.308 113.988 114.554 -0.430 0.000 2.893 5 T HA 0.630 4.981 4.350 0.001 0.000 0.293 5 T C -2.292 172.333 174.700 -0.125 0.000 1.027 5 T CA -0.239 61.722 62.100 -0.231 0.000 0.988 5 T CB 1.157 69.954 68.868 -0.120 0.000 1.043 5 T HN 1.215 nan 8.240 nan 0.000 0.461 6 Y N 4.867 125.028 120.300 -0.232 0.000 2.298 6 Y HA 0.429 4.979 4.550 0.001 0.000 0.322 6 Y C -0.971 174.809 175.900 -0.200 0.000 1.138 6 Y CA -1.812 56.186 58.100 -0.169 0.000 1.127 6 Y CB 1.261 39.660 38.460 -0.102 0.000 1.178 6 Y HN 0.686 nan 8.280 nan 0.000 0.428 7 N N 4.644 123.215 118.700 -0.217 0.000 2.406 7 N HA 0.188 4.928 4.740 0.001 0.000 0.251 7 N C 0.552 175.742 175.510 -0.534 0.000 1.069 7 N CA 0.169 52.901 53.050 -0.529 0.000 0.947 7 N CB 1.394 39.250 38.487 -1.051 0.000 1.111 7 N HN 0.540 nan 8.380 nan 0.000 0.497 8 V N 1.757 121.372 119.914 -0.499 0.000 3.649 8 V HA 0.333 4.454 4.120 0.001 0.000 0.275 8 V C 0.477 176.506 176.094 -0.108 0.000 1.281 8 V CA -0.209 61.821 62.300 -0.450 0.000 1.143 8 V CB -1.272 30.354 31.823 -0.328 0.000 0.892 8 V HN 0.858 nan 8.190 nan 0.000 0.441 9 R N -0.391 120.048 120.500 -0.102 0.000 1.331 9 R HA -0.156 4.185 4.340 0.001 0.000 0.415 9 R C -0.860 175.464 176.300 0.040 0.000 1.317 9 R CA 0.779 56.907 56.100 0.046 0.000 1.070 9 R CB -1.747 28.665 30.300 0.187 0.000 3.226 9 R HN 0.689 nan 8.270 nan 0.000 0.497 10 V N 3.982 123.911 119.914 0.024 0.000 2.901 10 V HA 0.092 4.212 4.120 0.001 0.000 0.307 10 V C 0.412 176.531 176.094 0.042 0.000 1.084 10 V CA 0.773 63.062 62.300 -0.019 0.000 1.184 10 V CB 0.705 32.541 31.823 0.021 0.000 0.941 10 V HN 0.825 nan 8.190 nan 0.000 0.493 11 D N 4.073 124.450 120.400 -0.037 0.000 2.401 11 D HA 0.269 4.910 4.640 0.001 0.000 0.254 11 D C -0.213 176.134 176.300 0.079 0.000 1.192 11 D CA 0.743 54.777 54.000 0.056 0.000 0.885 11 D CB 0.534 41.320 40.800 -0.023 0.000 1.147 11 D HN 0.790 nan 8.370 nan 0.000 0.478 12 T N 2.362 116.994 114.554 0.130 0.000 3.041 12 T HA 0.182 4.533 4.350 0.001 0.000 0.321 12 T C 0.632 175.374 174.700 0.069 0.000 1.184 12 T CA -0.608 61.554 62.100 0.103 0.000 1.050 12 T CB 1.143 70.150 68.868 0.231 0.000 1.159 12 T HN 0.361 nan 8.240 nan 0.000 0.469 13 E N 2.234 122.386 120.200 -0.079 0.000 2.338 13 E HA -0.085 4.266 4.350 0.001 0.000 0.197 13 E C 0.582 177.154 176.600 -0.046 0.000 1.007 13 E CA 0.852 57.207 56.400 -0.074 0.000 0.849 13 E CB -0.038 29.578 29.700 -0.140 0.000 0.774 13 E HN 0.711 nan 8.360 nan 0.000 0.506 14 Y N 1.084 121.442 120.300 0.098 0.000 2.315 14 Y HA -0.183 4.368 4.550 0.001 0.000 0.288 14 Y C 1.770 177.738 175.900 0.112 0.000 1.154 14 Y CA 0.909 59.067 58.100 0.097 0.000 1.229 14 Y CB -0.093 38.427 38.460 0.100 0.000 0.980 14 Y HN 0.009 nan 8.280 nan 0.000 0.540 15 D N -0.638 119.918 120.400 0.260 0.000 2.355 15 D HA -0.034 4.607 4.640 0.001 0.000 0.218 15 D C 1.124 177.506 176.300 0.136 0.000 1.004 15 D CA 0.468 54.595 54.000 0.210 0.000 0.880 15 D CB -0.003 40.928 40.800 0.220 0.000 0.911 15 D HN 0.408 nan 8.370 nan 0.000 0.528 16 Q N 0.183 120.055 119.800 0.119 0.000 2.015 16 Q HA -0.263 4.078 4.340 0.001 0.000 0.393 16 Q C 0.583 176.587 176.000 0.007 0.000 0.701 16 Q CA 1.947 57.789 55.803 0.065 0.000 0.921 16 Q CB -1.186 27.570 28.738 0.029 0.000 2.909 16 Q HN 0.358 nan 8.270 nan 0.000 0.814 17 D N 0.042 120.345 120.400 -0.161 0.000 2.338 17 D HA -0.093 4.548 4.640 0.001 0.000 0.239 17 D C 0.448 176.459 176.300 -0.481 0.000 1.095 17 D CA 0.661 54.313 54.000 -0.578 0.000 0.888 17 D CB -0.504 40.011 40.800 -0.474 0.000 0.899 17 D HN 0.487 nan 8.370 nan 0.000 0.525 18 W N 1.824 122.913 121.300 -0.352 0.000 2.075 18 W HA 0.094 4.755 4.660 0.002 0.000 0.332 18 W C -0.203 176.311 176.519 -0.007 0.000 0.905 18 W CA -0.697 56.505 57.345 -0.240 0.000 2.126 18 W CB 0.712 29.900 29.460 -0.453 0.000 1.143 18 W HN -0.025 nan 8.180 nan 0.000 0.542 19 Q N -0.526 119.417 119.800 0.239 0.000 2.500 19 Q HA -0.086 4.255 4.340 0.001 0.000 0.215 19 Q C 1.525 177.613 176.000 0.146 0.000 1.062 19 Q CA -0.206 55.725 55.803 0.214 0.000 0.996 19 Q CB 0.298 29.188 28.738 0.253 0.000 1.239 19 Q HN 0.322 nan 8.270 nan 0.000 0.578 20 W N 1.255 122.528 121.300 -0.045 0.000 2.305 20 W HA -0.293 4.368 4.660 0.001 0.000 0.308 20 W C 1.906 178.322 176.519 -0.172 0.000 1.226 20 W CA 2.518 59.792 57.345 -0.117 0.000 1.253 20 W CB -0.376 29.038 29.460 -0.076 0.000 1.146 20 W HN 0.935 nan 8.180 nan 0.000 0.507 21 S N 0.422 116.013 115.700 -0.182 0.000 2.387 21 S HA -0.290 4.180 4.470 0.001 0.000 0.230 21 S C 1.570 175.803 174.600 -0.612 0.000 1.035 21 S CA 1.783 59.710 58.200 -0.454 0.000 1.014 21 S CB -1.504 61.394 63.200 -0.503 0.000 0.836 21 S HN 0.248 nan 8.310 nan 0.000 0.466 22 F N 1.583 121.357 119.950 -0.293 0.000 2.615 22 F HA 0.337 4.865 4.527 0.002 0.000 0.297 22 F C 2.653 178.128 175.800 -0.543 0.000 1.124 22 F CA 0.215 58.052 58.000 -0.272 0.000 1.451 22 F CB -0.101 38.870 39.000 -0.047 0.000 1.103 22 F HN 0.095 nan 8.300 nan 0.000 0.569 23 R N 0.507 120.603 120.500 -0.675 0.000 2.282 23 R HA 0.059 4.400 4.340 0.001 0.000 0.195 23 R C 2.071 177.904 176.300 -0.778 0.000 0.909 23 R CA 0.215 55.799 56.100 -0.860 0.000 1.039 23 R CB -0.062 29.680 30.300 -0.930 0.000 1.015 23 R HN 0.282 nan 8.270 nan 0.000 0.513 24 K N 1.226 120.974 120.400 -1.086 0.000 2.063 24 K HA -0.130 4.190 4.320 0.001 0.000 0.208 24 K C 1.369 177.594 176.600 -0.625 0.000 1.048 24 K CA 1.236 56.741 56.287 -1.303 0.000 0.928 24 K CB -0.090 31.601 32.500 -1.349 0.000 0.713 24 K HN 0.036 nan 8.250 nan 0.000 0.442 25 E N 1.104 121.021 120.200 -0.471 0.000 2.077 25 E HA -0.163 4.187 4.350 0.001 0.000 0.193 25 E C 2.278 178.798 176.600 -0.135 0.000 0.989 25 E CA 1.410 57.639 56.400 -0.285 0.000 0.800 25 E CB -0.231 29.330 29.700 -0.232 0.000 0.746 25 E HN 0.519 nan 8.360 nan 0.000 0.452 26 A N 1.076 123.828 122.820 -0.112 0.000 1.902 26 A HA -0.128 4.192 4.320 0.001 0.000 0.217 26 A C 2.603 180.243 177.584 0.094 0.000 1.181 26 A CA 1.320 53.372 52.037 0.026 0.000 0.623 26 A CB -0.652 18.408 19.000 0.099 0.000 0.818 26 A HN 0.118 nan 8.150 nan 0.000 0.443 27 V N -0.925 119.006 119.914 0.028 0.000 2.307 27 V HA -0.303 3.817 4.120 0.001 0.000 0.245 27 V C 2.647 178.887 176.094 0.243 0.000 1.045 27 V CA 2.101 64.516 62.300 0.193 0.000 1.024 27 V CB -0.957 30.928 31.823 0.104 0.000 0.651 27 V HN 0.711 nan 8.190 nan 0.000 0.449 28 C N -0.631 118.749 119.300 0.133 0.000 2.440 28 C HA -0.145 4.316 4.460 0.001 0.000 0.278 28 C C 2.805 177.914 174.990 0.198 0.000 1.295 28 C CA 0.734 59.870 59.018 0.197 0.000 1.738 28 C CB -1.039 26.808 27.740 0.178 0.000 1.987 28 C HN 0.600 nan 8.230 nan 0.000 0.492 29 Q N 0.204 120.088 119.800 0.141 0.000 2.167 29 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 29 Q C 2.224 178.333 176.000 0.183 0.000 0.970 29 Q CA 0.992 56.876 55.803 0.135 0.000 0.855 29 Q CB -0.222 28.560 28.738 0.072 0.000 0.911 29 Q HN 0.717 nan 8.270 nan 0.000 0.438 30 L N 0.503 121.865 121.223 0.232 0.000 2.017 30 L HA -0.206 4.135 4.340 0.001 0.000 0.208 30 L C 2.100 179.156 176.870 0.311 0.000 1.073 30 L CA 1.255 56.289 54.840 0.324 0.000 0.745 30 L CB -0.132 42.151 42.059 0.373 0.000 0.894 30 L HN 0.223 nan 8.230 nan 0.000 0.432 31 I N 0.383 121.131 120.570 0.297 0.000 2.163 31 I HA -0.341 3.830 4.170 0.001 0.000 0.243 31 I C 2.137 178.336 176.117 0.137 0.000 1.085 31 I CA 1.356 62.782 61.300 0.210 0.000 1.347 31 I CB -0.566 37.626 38.000 0.319 0.000 1.044 31 I HN 0.400 nan 8.210 nan 0.000 0.408 32 N N 0.579 119.412 118.700 0.221 0.000 2.166 32 N HA -0.203 4.538 4.740 0.001 0.000 0.186 32 N C 1.726 177.269 175.510 0.054 0.000 1.019 32 N CA 1.280 54.442 53.050 0.187 0.000 0.856 32 N CB -0.512 38.074 38.487 0.165 0.000 0.993 32 N HN 0.287 nan 8.380 nan 0.000 0.426 33 F N 1.694 121.575 119.950 -0.114 0.000 2.113 33 F HA -0.120 4.407 4.527 0.001 0.000 0.297 33 F C 2.376 177.922 175.800 -0.424 0.000 1.103 33 F CA 1.567 59.416 58.000 -0.252 0.000 1.248 33 F CB -0.331 38.494 39.000 -0.293 0.000 0.999 33 F HN 0.169 nan 8.300 nan 0.000 0.475 34 H N -0.642 118.126 119.070 -0.504 0.000 2.428 34 H HA -0.071 4.485 4.556 0.001 0.000 0.296 34 H C 0.673 175.414 175.328 -0.979 0.000 1.062 34 H CA 1.493 56.996 56.048 -0.909 0.000 1.350 34 H CB -0.495 28.592 29.762 -1.125 0.000 1.403 34 H HN 0.197 nan 8.280 nan 0.000 0.533 35 D N -0.437 119.597 120.400 -0.610 0.000 2.723 35 D HA -0.155 4.485 4.640 0.001 0.000 0.236 35 D C -0.211 176.080 176.300 -0.014 0.000 1.138 35 D CA 0.151 54.047 54.000 -0.172 0.000 0.676 35 D CB -1.210 39.445 40.800 -0.241 0.000 1.069 35 D HN 0.323 nan 8.370 nan 0.000 0.430 36 W N -0.266 121.224 121.300 0.317 0.000 2.034 36 W HA 0.198 4.858 4.660 0.001 0.000 0.357 36 W C 2.074 178.760 176.519 0.279 0.000 1.326 36 W CA -0.201 57.266 57.345 0.202 0.000 1.318 36 W CB -0.392 29.132 29.460 0.107 0.000 1.193 36 W HN -0.083 nan 8.180 nan 0.000 0.620 37 S N 0.200 116.142 115.700 0.403 0.000 2.368 37 S HA -0.109 4.362 4.470 0.001 0.000 0.225 37 S C 0.369 175.201 174.600 0.385 0.000 1.030 37 S CA 1.226 59.611 58.200 0.308 0.000 0.999 37 S CB -0.214 63.095 63.200 0.181 0.000 0.844 37 S HN 0.340 nan 8.310 nan 0.000 0.459 38 L N -2.806 118.598 121.223 0.301 0.000 2.622 38 L HA 0.783 5.123 4.340 0.001 0.000 0.258 38 L C -1.256 175.616 176.870 0.002 0.000 0.996 38 L CA -0.929 54.016 54.840 0.175 0.000 0.858 38 L CB 1.601 43.626 42.059 -0.056 0.000 1.449 38 L HN -0.054 nan 8.230 nan 0.000 0.411 39 C N 1.411 120.653 119.300 -0.097 0.000 2.551 39 C HA 0.770 5.231 4.460 0.001 0.000 0.332 39 C C -0.062 174.833 174.990 -0.159 0.000 1.139 39 C CA -0.466 58.401 59.018 -0.253 0.000 1.328 39 C CB 0.394 27.958 27.740 -0.293 0.000 1.903 39 C HN 1.064 nan 8.230 nan 0.000 0.459 40 C N 6.489 125.692 119.300 -0.162 0.000 2.527 40 C HA 0.564 5.024 4.460 0.001 0.000 0.396 40 C C 0.050 174.976 174.990 -0.107 0.000 1.289 40 C CA -0.444 58.515 59.018 -0.098 0.000 2.047 40 C CB -0.521 27.174 27.740 -0.075 0.000 2.568 40 C HN 0.685 nan 8.230 nan 0.000 0.573 41 I N 3.315 123.826 120.570 -0.098 0.000 2.465 41 I HA 0.386 4.557 4.170 0.001 0.000 0.291 41 I C -0.267 175.751 176.117 -0.166 0.000 1.014 41 I CA -0.320 60.906 61.300 -0.124 0.000 1.093 41 I CB 1.698 39.634 38.000 -0.106 0.000 1.267 41 I HN 0.668 nan 8.210 nan 0.000 0.431 42 Q N 3.681 123.339 119.800 -0.237 0.000 2.301 42 Q HA 0.523 4.863 4.340 0.001 0.000 0.267 42 Q C -0.771 175.069 176.000 -0.266 0.000 1.035 42 Q CA -0.615 55.021 55.803 -0.278 0.000 0.856 42 Q CB 1.471 29.903 28.738 -0.511 0.000 1.337 42 Q HN 0.444 nan 8.270 nan 0.000 0.450 43 E N -0.899 119.202 120.200 -0.164 0.000 2.267 43 E HA -0.105 4.246 4.350 0.001 0.000 0.229 43 E C -1.165 175.309 176.600 -0.209 0.000 1.193 43 E CA 0.339 56.665 56.400 -0.124 0.000 0.695 43 E CB -1.706 27.927 29.700 -0.113 0.000 1.219 43 E HN 0.378 nan 8.360 nan 0.000 0.391 44 V N -1.517 118.267 119.914 -0.218 0.000 2.407 44 V HA 0.557 4.677 4.120 0.001 0.000 0.291 44 V C 0.521 176.472 176.094 -0.238 0.000 1.018 44 V CA -0.970 61.145 62.300 -0.309 0.000 0.842 44 V CB 1.616 33.252 31.823 -0.312 0.000 0.996 44 V HN 0.198 nan 8.190 nan 0.000 0.426 45 R N 3.866 124.213 120.500 -0.255 0.000 2.726 45 R HA 0.341 4.682 4.340 0.001 0.000 0.272 45 R C -1.605 174.588 176.300 -0.178 0.000 1.097 45 R CA -1.370 54.624 56.100 -0.177 0.000 1.198 45 R CB 0.432 30.644 30.300 -0.148 0.000 1.114 45 R HN 0.417 nan 8.270 nan 0.000 0.550 46 P HA -0.209 nan 4.420 nan 0.000 0.216 46 P C 0.546 177.795 177.300 -0.084 0.000 1.150 46 P CA 1.387 64.433 63.100 -0.090 0.000 0.843 46 P CB 0.005 31.673 31.700 -0.054 0.000 0.787 47 N N -0.049 118.599 118.700 -0.088 0.000 2.188 47 N HA -0.192 4.548 4.740 0.001 0.000 0.184 47 N C 1.547 177.016 175.510 -0.068 0.000 1.018 47 N CA 1.530 54.555 53.050 -0.042 0.000 0.858 47 N CB -1.078 37.406 38.487 -0.005 0.000 0.989 47 N HN 0.289 nan 8.380 nan 0.000 0.426 48 Q N 0.326 119.940 119.800 -0.309 0.000 2.119 48 Q HA 0.029 4.370 4.340 0.001 0.000 0.201 48 Q C 2.287 178.163 176.000 -0.207 0.000 0.972 48 Q CA 1.183 56.648 55.803 -0.562 0.000 0.847 48 Q CB 0.032 28.092 28.738 -1.130 0.000 0.903 48 Q HN 0.192 nan 8.270 nan 0.000 0.433 49 V N 1.259 121.074 119.914 -0.165 0.000 2.295 49 V HA -0.297 3.824 4.120 0.001 0.000 0.246 49 V C 2.391 178.486 176.094 0.002 0.000 1.049 49 V CA 2.104 64.358 62.300 -0.077 0.000 1.024 49 V CB -0.657 31.113 31.823 -0.089 0.000 0.648 49 V HN 0.356 nan 8.190 nan 0.000 0.447 50 R N 0.138 120.646 120.500 0.013 0.000 2.091 50 R HA -0.219 4.122 4.340 0.001 0.000 0.238 50 R C 1.991 178.363 176.300 0.120 0.000 1.136 50 R CA 2.262 58.392 56.100 0.049 0.000 0.959 50 R CB -0.424 29.905 30.300 0.047 0.000 0.856 50 R HN 0.498 nan 8.270 nan 0.000 0.437 51 D N 0.621 121.157 120.400 0.227 0.000 2.144 51 D HA -0.128 4.512 4.640 0.001 0.000 0.200 51 D C 2.062 178.598 176.300 0.393 0.000 0.978 51 D CA 1.028 55.283 54.000 0.424 0.000 0.833 51 D CB -0.148 41.029 40.800 0.629 0.000 0.961 51 D HN 0.289 nan 8.370 nan 0.000 0.470 52 L N 0.601 121.997 121.223 0.289 0.000 2.046 52 L HA -0.175 4.165 4.340 0.001 0.000 0.208 52 L C 2.357 179.330 176.870 0.173 0.000 1.077 52 L CA 1.222 56.205 54.840 0.238 0.000 0.747 52 L CB -0.265 41.884 42.059 0.150 0.000 0.896 52 L HN -0.028 nan 8.230 nan 0.000 0.432 53 K N -0.093 120.370 120.400 0.105 0.000 2.097 53 K HA -0.117 4.204 4.320 0.001 0.000 0.206 53 K C 2.188 178.791 176.600 0.004 0.000 1.049 53 K CA 1.354 57.672 56.287 0.052 0.000 0.933 53 K CB -0.206 32.305 32.500 0.018 0.000 0.717 53 K HN 0.289 nan 8.250 nan 0.000 0.442 54 A N 0.005 122.798 122.820 -0.046 0.000 1.930 54 A HA -0.070 4.251 4.320 0.001 0.000 0.215 54 A C 1.263 178.607 177.584 -0.400 0.000 1.176 54 A CA 1.040 52.904 52.037 -0.289 0.000 0.632 54 A CB -0.230 18.484 19.000 -0.477 0.000 0.819 54 A HN 0.289 nan 8.150 nan 0.000 0.445 55 Y N 0.029 120.379 120.300 0.084 0.000 2.481 55 Y HA 0.183 4.734 4.550 0.001 0.000 0.247 55 Y C 1.303 177.270 175.900 0.111 0.000 1.151 55 Y CA 0.227 58.375 58.100 0.080 0.000 1.238 55 Y CB 0.175 38.674 38.460 0.066 0.000 1.179 55 Y HN 0.302 nan 8.280 nan 0.000 0.524 56 T N -3.254 111.448 114.554 0.247 0.000 2.948 56 T HA 0.248 4.599 4.350 0.001 0.000 0.285 56 T C 1.197 176.017 174.700 0.200 0.000 1.019 56 T CA -0.078 62.187 62.100 0.276 0.000 1.013 56 T CB 1.704 70.803 68.868 0.384 0.000 1.117 56 T HN 0.135 nan 8.240 nan 0.000 0.533 57 T N -1.260 113.406 114.554 0.186 0.000 3.129 57 T HA 0.271 4.621 4.350 0.001 0.000 0.251 57 T C 0.091 174.725 174.700 -0.111 0.000 1.117 57 T CA -0.290 61.797 62.100 -0.022 0.000 1.034 57 T CB -0.714 68.061 68.868 -0.156 0.000 0.968 57 T HN 0.470 nan 8.240 nan 0.000 0.526 58 F N 2.201 122.155 119.950 0.006 0.000 2.377 58 F HA 0.461 4.989 4.527 0.001 0.000 0.328 58 F C 1.120 176.853 175.800 -0.112 0.000 1.094 58 F CA -0.860 57.120 58.000 -0.034 0.000 1.093 58 F CB 0.874 39.891 39.000 0.029 0.000 1.214 58 F HN -0.149 nan 8.300 nan 0.000 0.518 59 T N 1.419 115.918 114.554 -0.092 0.000 2.907 59 T HA 0.184 4.534 4.350 0.001 0.000 0.298 59 T C -0.692 173.896 174.700 -0.187 0.000 1.017 59 T CA -0.215 61.722 62.100 -0.272 0.000 1.118 59 T CB 0.613 69.075 68.868 -0.678 0.000 0.948 59 T HN 0.697 nan 8.240 nan 0.000 0.531 60 C N 5.730 124.994 119.300 -0.059 0.000 2.316 60 C HA 0.700 5.161 4.460 0.001 0.000 0.324 60 C C -0.427 174.611 174.990 0.081 0.000 1.226 60 C CA -1.057 57.986 59.018 0.042 0.000 1.450 60 C CB -1.042 26.718 27.740 0.034 0.000 2.123 60 C HN 0.861 nan 8.230 nan 0.000 0.454 61 L N 6.931 128.256 121.223 0.170 0.000 2.289 61 L HA 0.831 5.172 4.340 0.001 0.000 0.285 61 L C 0.087 176.955 176.870 -0.002 0.000 1.049 61 L CA 0.933 55.838 54.840 0.108 0.000 0.804 61 L CB 1.532 43.696 42.059 0.175 0.000 1.195 61 L HN 0.881 nan 8.230 nan 0.000 0.428 62 S N 3.534 119.184 115.700 -0.084 0.000 2.607 62 S HA 1.023 5.493 4.470 0.001 0.000 0.273 62 S C -0.948 173.475 174.600 -0.295 0.000 1.148 62 S CA -0.206 57.898 58.200 -0.160 0.000 0.833 62 S CB 1.603 64.727 63.200 -0.127 0.000 1.130 62 S HN 1.391 nan 8.310 nan 0.000 0.470 63 A N 0.732 123.313 122.820 -0.398 0.000 2.612 63 A HA 0.864 5.184 4.320 0.001 0.000 0.293 63 A C -1.430 175.864 177.584 -0.484 0.000 1.075 63 A CA -0.775 50.854 52.037 -0.681 0.000 0.680 63 A CB 1.494 19.670 19.000 -1.374 0.000 1.279 63 A HN 1.274 nan 8.150 nan 0.000 0.411 64 E N -0.427 119.523 120.200 -0.417 0.000 2.433 64 E HA 0.607 4.958 4.350 0.001 0.000 0.273 64 E C 0.303 176.851 176.600 -0.087 0.000 0.950 64 E CA -0.627 55.649 56.400 -0.206 0.000 0.796 64 E CB 0.889 30.523 29.700 -0.111 0.000 1.330 64 E HN 0.609 nan 8.360 nan 0.000 0.455 65 R N 0.212 120.720 120.500 0.012 0.000 2.280 65 R HA 0.185 4.526 4.340 0.001 0.000 0.195 65 R C 0.292 176.863 176.300 0.452 0.000 0.935 65 R CA 0.295 56.495 56.100 0.167 0.000 1.033 65 R CB 0.064 30.415 30.300 0.086 0.000 0.964 65 R HN 0.411 nan 8.270 nan 0.000 0.489 66 E N 0.684 121.052 120.200 0.282 0.000 2.318 66 E HA 0.069 4.420 4.350 0.001 0.000 0.193 66 E C 1.265 178.030 176.600 0.274 0.000 0.998 66 E CA 0.944 57.485 56.400 0.234 0.000 0.859 66 E CB 0.527 30.298 29.700 0.118 0.000 0.812 66 E HN 0.611 nan 8.360 nan 0.000 0.492 67 G N 2.487 111.519 108.800 0.386 0.000 2.241 67 G HA2 -0.310 3.650 3.960 0.001 0.000 0.244 67 G HA3 -0.310 3.650 3.960 0.001 0.000 0.244 67 G C 0.689 175.719 174.900 0.218 0.000 0.998 67 G CA 0.635 45.985 45.100 0.417 0.000 0.621 67 G HN 0.417 nan 8.290 nan 0.000 0.519 68 D N 0.317 120.798 120.400 0.135 0.000 2.339 68 D HA 0.405 5.045 4.640 0.001 0.000 0.217 68 D C 1.832 178.168 176.300 0.060 0.000 1.050 68 D CA 0.819 54.868 54.000 0.082 0.000 0.856 68 D CB -0.495 40.337 40.800 0.054 0.000 0.922 68 D HN 1.659 nan 8.370 nan 0.000 0.518 69 G N 0.289 109.125 108.800 0.059 0.000 2.179 69 G HA2 -0.320 3.640 3.960 0.001 0.000 0.260 69 G HA3 -0.320 3.640 3.960 0.001 0.000 0.260 69 G C 1.010 175.910 174.900 0.000 0.000 0.977 69 G CA 0.369 45.478 45.100 0.015 0.000 0.641 69 G HN 0.356 nan 8.290 nan 0.000 0.533 70 Q N -0.055 119.754 119.800 0.014 0.000 2.352 70 Q HA 0.274 4.614 4.340 0.001 0.000 0.212 70 Q C 1.599 177.598 176.000 -0.001 0.000 0.888 70 Q CA 0.823 56.629 55.803 0.004 0.000 0.934 70 Q CB 0.689 29.435 28.738 0.013 0.000 1.093 70 Q HN 0.645 nan 8.270 nan 0.000 0.523 71 G N 0.685 109.490 108.800 0.009 0.000 2.537 71 G HA2 0.225 4.186 3.960 0.001 0.000 0.297 71 G HA3 0.225 4.186 3.960 0.001 0.000 0.297 71 G C -0.672 174.214 174.900 -0.024 0.000 1.310 71 G CA -0.469 44.636 45.100 0.009 0.000 1.027 71 G HN 0.091 nan 8.290 nan 0.000 0.505 72 E N -0.838 119.351 120.200 -0.019 0.000 2.360 72 E HA 0.451 4.802 4.350 0.001 0.000 0.269 72 E C 0.398 176.960 176.600 -0.063 0.000 1.022 72 E CA 0.031 56.405 56.400 -0.044 0.000 0.887 72 E CB 0.457 30.148 29.700 -0.015 0.000 0.990 72 E HN 0.527 nan 8.360 nan 0.000 0.426 73 G N 3.117 111.857 108.800 -0.101 0.000 3.022 73 G HA2 0.576 4.537 3.960 0.001 0.000 0.284 73 G HA3 0.576 4.537 3.960 0.001 0.000 0.284 73 G C -1.272 173.544 174.900 -0.140 0.000 1.375 73 G CA -0.779 44.238 45.100 -0.138 0.000 0.902 73 G HN 0.494 nan 8.290 nan 0.000 0.538 74 L N -0.514 120.605 121.223 -0.174 0.000 2.323 74 L HA 0.856 5.197 4.340 0.001 0.000 0.265 74 L C 0.066 176.844 176.870 -0.153 0.000 1.012 74 L CA -1.080 53.667 54.840 -0.154 0.000 0.820 74 L CB 2.222 44.189 42.059 -0.154 0.000 1.334 74 L HN 0.771 nan 8.230 nan 0.000 0.427 75 A N 1.627 124.378 122.820 -0.116 0.000 2.556 75 A HA 0.859 5.180 4.320 0.001 0.000 0.294 75 A C -1.241 176.326 177.584 -0.027 0.000 1.091 75 A CA -0.454 51.538 52.037 -0.074 0.000 0.704 75 A CB 1.623 20.586 19.000 -0.063 0.000 1.300 75 A HN 0.592 nan 8.150 nan 0.000 0.406 76 I N 1.878 122.475 120.570 0.045 0.000 2.410 76 I HA 0.310 4.481 4.170 0.001 0.000 0.286 76 I C -0.859 175.388 176.117 0.215 0.000 1.009 76 I CA -0.254 61.115 61.300 0.114 0.000 1.111 76 I CB 1.477 39.590 38.000 0.189 0.000 1.262 76 I HN 0.470 nan 8.210 nan 0.000 0.443 77 L N 7.478 128.772 121.223 0.119 0.000 2.312 77 L HA 0.510 4.851 4.340 0.001 0.000 0.281 77 L C -0.834 176.243 176.870 0.345 0.000 1.070 77 L CA -0.705 54.215 54.840 0.134 0.000 0.805 77 L CB 0.817 42.761 42.059 -0.191 0.000 1.174 77 L HN 0.533 nan 8.230 nan 0.000 0.434 78 Y N 0.572 121.111 120.300 0.398 0.000 2.571 78 Y HA 0.479 5.029 4.550 0.001 0.000 0.341 78 Y C -0.920 175.222 175.900 0.403 0.000 1.076 78 Y CA -1.405 56.943 58.100 0.413 0.000 1.029 78 Y CB 1.319 39.890 38.460 0.185 0.000 1.308 78 Y HN 0.438 nan 8.280 nan 0.000 0.461 79 N N 2.045 120.947 118.700 0.337 0.000 2.457 79 N HA 0.168 4.908 4.740 0.001 0.000 0.250 79 N C 0.020 175.630 175.510 0.166 0.000 0.982 79 N CA -0.177 52.893 53.050 0.032 0.000 0.941 79 N CB 1.143 39.577 38.487 -0.088 0.000 1.120 79 N HN 0.973 nan 8.380 nan 0.000 0.505 80 E N 1.848 122.112 120.200 0.106 0.000 2.338 80 E HA -0.145 4.206 4.350 0.001 0.000 0.197 80 E C 0.678 177.362 176.600 0.138 0.000 1.007 80 E CA 0.808 57.326 56.400 0.197 0.000 0.849 80 E CB 0.300 30.078 29.700 0.130 0.000 0.774 80 E HN 0.705 nan 8.360 nan 0.000 0.506 81 Q N 0.028 119.872 119.800 0.075 0.000 2.378 81 Q HA -0.053 4.287 4.340 0.001 0.000 0.205 81 Q C 1.529 177.580 176.000 0.086 0.000 0.954 81 Q CA 0.760 56.599 55.803 0.059 0.000 0.901 81 Q CB 0.255 29.002 28.738 0.014 0.000 0.981 81 Q HN 0.151 nan 8.270 nan 0.000 0.483 82 K N -0.272 120.200 120.400 0.120 0.000 2.306 82 K HA 0.104 4.425 4.320 0.001 0.000 0.200 82 K C 0.473 177.195 176.600 0.203 0.000 1.083 82 K CA 0.506 56.878 56.287 0.142 0.000 0.959 82 K CB 1.178 33.758 32.500 0.134 0.000 0.994 82 K HN -0.007 nan 8.250 nan 0.000 0.492 83 V N -0.097 119.974 119.914 0.263 0.000 2.925 83 V HA 0.486 4.607 4.120 0.001 0.000 0.311 83 V C -1.853 174.455 176.094 0.357 0.000 1.104 83 V CA -1.157 61.333 62.300 0.317 0.000 0.954 83 V CB 1.981 33.996 31.823 0.321 0.000 1.022 83 V HN -0.048 nan 8.190 nan 0.000 0.427 84 Q N 2.147 122.119 119.800 0.287 0.000 2.337 84 Q HA 0.843 5.184 4.340 0.001 0.000 0.266 84 Q C -0.190 175.833 176.000 0.038 0.000 1.023 84 Q CA -0.069 55.860 55.803 0.210 0.000 0.829 84 Q CB 2.048 30.864 28.738 0.131 0.000 1.306 84 Q HN 1.311 nan 8.270 nan 0.000 0.449 85 A N 2.663 125.381 122.820 -0.171 0.000 2.309 85 A HA 0.469 4.789 4.320 0.001 0.000 0.290 85 A C 0.437 177.803 177.584 -0.364 0.000 1.206 85 A CA -0.356 51.282 52.037 -0.666 0.000 0.850 85 A CB -0.385 18.104 19.000 -0.851 0.000 1.118 85 A HN 0.946 nan 8.150 nan 0.000 0.523 86 I N -1.686 118.653 120.570 -0.386 0.000 4.070 86 I HA 0.409 4.579 4.170 0.001 0.000 0.328 86 I C -0.025 175.982 176.117 -0.183 0.000 1.298 86 I CA 0.096 61.270 61.300 -0.209 0.000 1.173 86 I CB 0.406 38.320 38.000 -0.142 0.000 1.051 86 I HN 0.423 nan 8.210 nan 0.000 0.409 87 D N 0.992 121.235 120.400 -0.263 0.000 2.663 87 D HA 0.477 5.118 4.640 0.001 0.000 0.233 87 D C -1.094 174.992 176.300 -0.356 0.000 1.240 87 D CA 0.134 54.034 54.000 -0.166 0.000 0.774 87 D CB 2.458 43.292 40.800 0.058 0.000 1.443 87 D HN 0.271 nan 8.370 nan 0.000 0.441 88 T N -0.869 113.374 114.554 -0.519 0.000 2.853 88 T HA 0.889 5.240 4.350 0.001 0.000 0.311 88 T C -0.190 173.756 174.700 -1.257 0.000 1.307 88 T CA -0.406 61.125 62.100 -0.948 0.000 1.019 88 T CB 1.736 70.282 68.868 -0.537 0.000 1.264 88 T HN 0.646 nan 8.240 nan 0.000 0.497 89 G N 0.309 108.032 108.800 -1.795 0.000 2.559 89 G HA2 0.681 4.642 3.960 0.001 0.000 0.291 89 G HA3 0.681 4.642 3.960 0.001 0.000 0.291 89 G C -1.990 172.550 174.900 -0.600 0.000 1.424 89 G CA -0.691 43.834 45.100 -0.958 0.000 0.786 89 G HN 1.537 nan 8.290 nan 0.000 0.485 90 Y N -1.446 118.746 120.300 -0.180 0.000 2.638 90 Y HA 0.842 5.393 4.550 0.001 0.000 0.335 90 Y C -1.285 174.652 175.900 0.062 0.000 1.155 90 Y CA -1.979 56.026 58.100 -0.157 0.000 1.046 90 Y CB 1.680 39.918 38.460 -0.370 0.000 1.303 90 Y HN 1.171 nan 8.280 nan 0.000 0.460 91 F N -1.574 118.321 119.950 -0.091 0.000 2.713 91 F HA 0.633 5.161 4.527 0.001 0.000 0.311 91 F C -1.661 174.051 175.800 -0.148 0.000 1.141 91 F CA -2.045 55.895 58.000 -0.100 0.000 0.939 91 F CB 1.214 40.268 39.000 0.091 0.000 1.325 91 F HN 0.617 nan 8.300 nan 0.000 0.453 92 W N 2.783 124.236 121.300 0.255 0.000 2.316 92 W HA 0.439 5.099 4.660 0.001 0.000 0.321 92 W C -0.258 176.403 176.519 0.237 0.000 1.203 92 W CA -0.753 56.689 57.345 0.160 0.000 1.214 92 W CB 1.667 31.197 29.460 0.117 0.000 1.169 92 W HN 0.446 nan 8.180 nan 0.000 0.561 93 L N 4.467 125.867 121.223 0.296 0.000 2.480 93 L HA 0.062 4.403 4.340 0.001 0.000 0.243 93 L C 0.607 177.645 176.870 0.280 0.000 1.315 93 L CA 0.240 55.227 54.840 0.245 0.000 1.231 93 L CB -1.111 40.998 42.059 0.082 0.000 1.444 93 L HN 0.253 nan 8.230 nan 0.000 0.409 94 S N -1.582 114.308 115.700 0.317 0.000 2.840 94 S HA 0.354 4.825 4.470 0.001 0.000 0.307 94 S C 0.438 175.146 174.600 0.180 0.000 1.180 94 S CA -0.908 57.451 58.200 0.264 0.000 0.846 94 S CB 1.509 64.825 63.200 0.193 0.000 1.233 94 S HN 0.344 nan 8.310 nan 0.000 0.548 95 E N 0.875 121.104 120.200 0.048 0.000 2.502 95 E HA 0.075 4.426 4.350 0.001 0.000 0.194 95 E C -0.055 176.556 176.600 0.017 0.000 1.062 95 E CA 0.914 57.318 56.400 0.006 0.000 0.867 95 E CB 0.041 29.694 29.700 -0.079 0.000 0.888 95 E HN 0.740 nan 8.360 nan 0.000 0.510 96 T N -2.215 112.364 114.554 0.042 0.000 3.305 96 T HA 0.255 4.605 4.350 0.001 0.000 0.348 96 T C -2.606 172.159 174.700 0.108 0.000 1.394 96 T CA -1.917 60.204 62.100 0.035 0.000 1.549 96 T CB 1.248 70.105 68.868 -0.018 0.000 0.962 96 T HN -0.257 nan 8.240 nan 0.000 0.609 97 P HA -0.042 nan 4.420 nan 0.000 0.221 97 P C 1.274 178.820 177.300 0.410 0.000 1.145 97 P CA 0.866 64.161 63.100 0.325 0.000 0.795 97 P CB 0.151 31.967 31.700 0.192 0.000 0.775 98 Q N -1.057 118.880 119.800 0.227 0.000 2.425 98 Q HA 0.024 4.365 4.340 0.001 0.000 0.204 98 Q C 0.689 176.776 176.000 0.145 0.000 0.933 98 Q CA 0.417 56.349 55.803 0.215 0.000 0.939 98 Q CB -0.102 28.693 28.738 0.095 0.000 1.044 98 Q HN 0.470 nan 8.270 nan 0.000 0.513 99 Q N -1.457 118.318 119.800 -0.041 0.000 2.423 99 Q HA 0.574 4.915 4.340 0.001 0.000 0.278 99 Q C -2.755 172.576 176.000 -1.115 0.000 1.097 99 Q CA -2.675 52.867 55.803 -0.435 0.000 0.809 99 Q CB 1.723 30.306 28.738 -0.258 0.000 1.391 99 Q HN -0.232 nan 8.270 nan 0.000 0.428 100 P HA -0.030 nan 4.420 nan 0.000 0.260 100 P C -1.090 175.707 177.300 -0.837 0.000 1.185 100 P CA 0.802 62.846 63.100 -1.759 0.000 0.763 100 P CB 0.474 31.694 31.700 -0.800 0.000 0.776 101 S N 2.555 117.862 115.700 -0.655 0.000 2.615 101 S HA 0.648 5.118 4.470 0.001 0.000 0.268 101 S C -1.159 173.422 174.600 -0.032 0.000 1.146 101 S CA -0.908 57.152 58.200 -0.234 0.000 0.818 101 S CB 0.776 63.874 63.200 -0.171 0.000 1.111 101 S HN 0.166 nan 8.310 nan 0.000 0.465 102 I N 1.427 121.998 120.570 0.001 0.000 2.465 102 I HA 0.390 4.561 4.170 0.001 0.000 0.291 102 I C -0.077 176.080 176.117 0.067 0.000 1.014 102 I CA -0.708 60.629 61.300 0.061 0.000 1.093 102 I CB 1.783 39.803 38.000 0.032 0.000 1.267 102 I HN 0.880 nan 8.210 nan 0.000 0.431 103 H N 7.605 126.696 119.070 0.035 0.000 2.897 103 H HA 0.079 4.635 4.556 0.001 0.000 0.347 103 H C -1.785 173.546 175.328 0.005 0.000 1.068 103 H CA -0.408 55.654 56.048 0.023 0.000 1.426 103 H CB 1.107 30.884 29.762 0.023 0.000 1.410 103 H HN 0.300 nan 8.280 nan 0.000 0.597 104 P HA -0.205 nan 4.420 nan 0.000 0.217 104 P C 0.564 177.923 177.300 0.100 0.000 1.148 104 P CA 1.570 64.606 63.100 -0.107 0.000 0.834 104 P CB 0.287 31.862 31.700 -0.209 0.000 0.783 105 E N -1.398 119.032 120.200 0.383 0.000 2.478 105 E HA 0.174 4.525 4.350 0.001 0.000 0.194 105 E C 0.858 177.527 176.600 0.115 0.000 1.045 105 E CA 0.058 56.594 56.400 0.228 0.000 0.868 105 E CB 0.119 29.944 29.700 0.209 0.000 0.885 105 E HN 0.173 nan 8.360 nan 0.000 0.505 106 A N 0.246 123.140 122.820 0.124 0.000 2.282 106 A HA 0.553 4.873 4.320 0.001 0.000 0.319 106 A C 1.173 178.753 177.584 -0.006 0.000 1.121 106 A CA 0.043 52.093 52.037 0.021 0.000 0.836 106 A CB 1.036 20.056 19.000 0.034 0.000 1.146 106 A HN 0.129 nan 8.150 nan 0.000 0.494 107 G N -1.313 107.445 108.800 -0.071 0.000 3.042 107 G HA2 0.363 4.324 3.960 0.001 0.000 0.212 107 G HA3 0.363 4.324 3.960 0.001 0.000 0.212 107 G C 0.413 175.296 174.900 -0.029 0.000 1.166 107 G CA 0.942 46.008 45.100 -0.058 0.000 0.767 107 G HN 1.757 nan 8.290 nan 0.000 0.546 108 C N -3.582 115.704 119.300 -0.023 0.000 3.275 108 C HA 0.637 5.098 4.460 0.001 0.000 0.340 108 C C -3.131 171.887 174.990 0.046 0.000 1.366 108 C CA -1.973 57.053 59.018 0.013 0.000 1.227 108 C CB 1.336 29.083 27.740 0.011 0.000 1.512 108 C HN 0.022 nan 8.230 nan 0.000 0.461 109 P HA 0.376 nan 4.420 nan 0.000 0.268 109 P C -0.708 176.684 177.300 0.153 0.000 1.205 109 P CA 0.406 63.629 63.100 0.204 0.000 0.771 109 P CB 0.325 32.193 31.700 0.281 0.000 0.858 110 R N 2.467 123.064 120.500 0.162 0.000 2.725 110 R HA 0.628 4.968 4.340 0.001 0.000 0.277 110 R C -0.114 176.126 176.300 -0.100 0.000 0.987 110 R CA -0.828 55.266 56.100 -0.011 0.000 0.901 110 R CB 2.036 32.293 30.300 -0.072 0.000 1.207 110 R HN 0.556 nan 8.270 nan 0.000 0.463 111 I N -1.755 118.657 120.570 -0.263 0.000 2.957 111 I HA 0.883 5.053 4.170 0.001 0.000 0.310 111 I C -0.553 175.322 176.117 -0.404 0.000 1.063 111 I CA -1.176 59.846 61.300 -0.462 0.000 1.033 111 I CB 2.415 40.045 38.000 -0.616 0.000 1.230 111 I HN 0.530 nan 8.210 nan 0.000 0.447 112 A N 3.642 126.093 122.820 -0.616 0.000 2.350 112 A HA 0.809 5.129 4.320 0.001 0.000 0.324 112 A C -1.225 176.102 177.584 -0.429 0.000 1.118 112 A CA -0.562 51.155 52.037 -0.533 0.000 0.783 112 A CB 1.523 20.119 19.000 -0.674 0.000 1.236 112 A HN 0.728 nan 8.150 nan 0.000 0.457 113 L N 3.928 125.033 121.223 -0.196 0.000 2.341 113 L HA 0.845 5.186 4.340 0.001 0.000 0.278 113 L C -0.757 176.145 176.870 0.052 0.000 1.005 113 L CA -0.389 54.377 54.840 -0.123 0.000 0.818 113 L CB 1.059 43.017 42.059 -0.168 0.000 1.259 113 L HN 0.799 nan 8.230 nan 0.000 0.418 114 W N 3.890 125.200 121.300 0.016 0.000 2.975 114 W HA 0.905 5.566 4.660 0.001 0.000 0.342 114 W C -1.011 175.533 176.519 0.041 0.000 1.168 114 W CA -1.230 56.156 57.345 0.067 0.000 1.141 114 W CB 1.577 31.110 29.460 0.121 0.000 1.445 114 W HN 0.870 nan 8.180 nan 0.000 0.560 115 G N 1.473 110.484 108.800 0.353 0.000 2.719 115 G HA2 0.523 4.484 3.960 0.001 0.000 0.298 115 G HA3 0.523 4.484 3.960 0.001 0.000 0.298 115 G C -2.664 172.242 174.900 0.010 0.000 1.411 115 G CA -0.989 44.077 45.100 -0.057 0.000 0.991 115 G HN 0.491 nan 8.290 nan 0.000 0.509 116 L N 1.456 122.534 121.223 -0.241 0.000 2.272 116 L HA 0.825 5.166 4.340 0.001 0.000 0.289 116 L C -1.261 175.190 176.870 -0.699 0.000 1.032 116 L CA -0.653 53.993 54.840 -0.324 0.000 0.810 116 L CB 0.403 42.332 42.059 -0.216 0.000 1.205 116 L HN 0.390 nan 8.230 nan 0.000 0.422 117 F N 3.546 123.109 119.950 -0.646 0.000 2.598 117 F HA 0.634 5.162 4.527 0.001 0.000 0.327 117 F C -0.072 175.381 175.800 -0.578 0.000 1.057 117 F CA -0.787 56.791 58.000 -0.704 0.000 0.957 117 F CB 1.897 40.291 39.000 -1.011 0.000 1.278 117 F HN 0.222 nan 8.300 nan 0.000 0.484 118 K N 0.973 121.379 120.400 0.010 0.000 2.427 118 K HA 0.298 4.619 4.320 0.001 0.000 0.252 118 K C -1.184 175.622 176.600 0.345 0.000 0.931 118 K CA -0.866 55.538 56.287 0.195 0.000 0.793 118 K CB 2.363 34.930 32.500 0.112 0.000 1.211 118 K HN 0.599 nan 8.250 nan 0.000 0.426 119 E N 0.894 121.370 120.200 0.460 0.000 2.392 119 E HA -0.009 4.342 4.350 0.001 0.000 0.264 119 E C 0.582 177.311 176.600 0.214 0.000 1.024 119 E CA 0.108 56.710 56.400 0.337 0.000 0.903 119 E CB 0.788 30.658 29.700 0.284 0.000 0.963 119 E HN 0.500 nan 8.360 nan 0.000 0.432 120 T N 1.400 116.059 114.554 0.175 0.000 2.685 120 T HA -0.218 4.133 4.350 0.001 0.000 0.268 120 T C 1.904 176.667 174.700 0.106 0.000 1.034 120 T CA 2.130 64.306 62.100 0.128 0.000 1.149 120 T CB -0.283 68.650 68.868 0.107 0.000 0.860 120 T HN 0.705 nan 8.240 nan 0.000 0.449 121 T N -0.809 113.808 114.554 0.104 0.000 3.067 121 T HA 0.108 4.458 4.350 0.001 0.000 0.261 121 T C 0.862 175.613 174.700 0.085 0.000 1.110 121 T CA 0.114 62.263 62.100 0.083 0.000 1.113 121 T CB 0.104 69.016 68.868 0.073 0.000 0.917 121 T HN 0.177 nan 8.240 nan 0.000 0.499 122 Q N 1.943 121.809 119.800 0.111 0.000 2.204 122 Q HA 0.368 4.709 4.340 0.001 0.000 0.254 122 Q C 0.670 176.733 176.000 0.105 0.000 0.981 122 Q CA -0.494 55.373 55.803 0.108 0.000 0.897 122 Q CB 1.199 30.020 28.738 0.138 0.000 1.273 122 Q HN 0.456 nan 8.270 nan 0.000 0.464 123 N N -1.096 117.656 118.700 0.088 0.000 2.348 123 N HA -0.038 4.703 4.740 0.001 0.000 0.183 123 N C 0.089 175.653 175.510 0.090 0.000 1.094 123 N CA 0.198 53.295 53.050 0.079 0.000 0.885 123 N CB 0.301 38.823 38.487 0.059 0.000 1.065 123 N HN 0.486 nan 8.380 nan 0.000 0.472 124 T N 0.222 114.838 114.554 0.104 0.000 2.837 124 T HA 0.564 4.915 4.350 0.001 0.000 0.285 124 T C -2.842 171.961 174.700 0.172 0.000 0.984 124 T CA -1.673 60.502 62.100 0.124 0.000 1.049 124 T CB 1.849 70.777 68.868 0.100 0.000 0.947 124 T HN -0.085 nan 8.240 nan 0.000 0.472 125 P HA 0.527 nan 4.420 nan 0.000 0.276 125 P C -0.879 176.517 177.300 0.160 0.000 1.252 125 P CA -0.715 62.410 63.100 0.041 0.000 0.802 125 P CB 0.306 31.869 31.700 -0.229 0.000 1.035 126 F N -0.691 119.292 119.950 0.055 0.000 2.613 126 F HA 0.718 5.245 4.527 0.001 0.000 0.314 126 F C -1.624 174.290 175.800 0.190 0.000 1.075 126 F CA -1.702 56.410 58.000 0.186 0.000 0.945 126 F CB 0.743 40.018 39.000 0.459 0.000 1.310 126 F HN 0.077 nan 8.300 nan 0.000 0.467 127 L N 2.798 124.264 121.223 0.405 0.000 2.295 127 L HA 0.788 5.129 4.340 0.001 0.000 0.285 127 L C -1.272 175.884 176.870 0.477 0.000 1.035 127 L CA -0.672 54.357 54.840 0.314 0.000 0.806 127 L CB 1.623 43.860 42.059 0.296 0.000 1.214 127 L HN 0.623 nan 8.230 nan 0.000 0.426 128 V N 6.668 126.840 119.914 0.431 0.000 2.448 128 V HA 0.500 4.621 4.120 0.001 0.000 0.295 128 V C -0.105 176.194 176.094 0.342 0.000 1.025 128 V CA -0.412 62.117 62.300 0.381 0.000 0.859 128 V CB 1.596 33.619 31.823 0.334 0.000 0.988 128 V HN 0.605 nan 8.190 nan 0.000 0.431 129 I N 4.259 124.982 120.570 0.254 0.000 2.418 129 I HA 0.394 4.565 4.170 0.001 0.000 0.287 129 I C -0.280 175.900 176.117 0.104 0.000 1.008 129 I CA -0.513 60.912 61.300 0.208 0.000 1.104 129 I CB 1.778 39.875 38.000 0.162 0.000 1.264 129 I HN 0.490 nan 8.210 nan 0.000 0.438 130 N N 6.462 125.202 118.700 0.068 0.000 2.414 130 N HA 0.264 5.004 4.740 0.001 0.000 0.256 130 N C -1.056 174.418 175.510 -0.060 0.000 1.029 130 N CA -0.162 52.886 53.050 -0.003 0.000 0.948 130 N CB 1.301 39.775 38.487 -0.022 0.000 1.102 130 N HN 0.271 nan 8.380 nan 0.000 0.496 131 V N 4.525 124.391 119.914 -0.080 0.000 2.427 131 V HA 0.259 4.380 4.120 0.001 0.000 0.286 131 V C -0.153 175.891 176.094 -0.083 0.000 1.034 131 V CA -0.609 61.586 62.300 -0.174 0.000 0.893 131 V CB 0.934 32.524 31.823 -0.387 0.000 0.982 131 V HN 0.697 nan 8.190 nan 0.000 0.452 132 H N 5.293 124.237 119.070 -0.211 0.000 3.108 132 H HA 0.483 5.040 4.556 0.001 0.000 0.301 132 H C -1.040 174.194 175.328 -0.157 0.000 1.139 132 H CA -0.755 55.200 56.048 -0.156 0.000 1.552 132 H CB 0.928 30.618 29.762 -0.121 0.000 1.663 132 H HN 0.539 nan 8.280 nan 0.000 0.517 133 L N 2.353 123.544 121.223 -0.054 0.000 2.439 133 L HA 0.178 4.519 4.340 0.001 0.000 0.259 133 L C 0.502 177.270 176.870 -0.170 0.000 1.129 133 L CA -0.510 54.235 54.840 -0.158 0.000 0.803 133 L CB 0.746 42.697 42.059 -0.180 0.000 1.161 133 L HN 0.618 nan 8.230 nan 0.000 0.462 134 D N -1.005 119.284 120.400 -0.185 0.000 2.443 134 D HA -0.006 4.635 4.640 0.001 0.000 0.239 134 D C 0.879 177.083 176.300 -0.161 0.000 1.136 134 D CA 0.226 54.089 54.000 -0.228 0.000 0.879 134 D CB 0.733 41.401 40.800 -0.220 0.000 1.195 134 D HN 0.533 nan 8.370 nan 0.000 0.443 135 H N 1.811 120.829 119.070 -0.086 0.000 2.551 135 H HA 0.151 4.708 4.556 0.001 0.000 0.266 135 H C 1.900 177.202 175.328 -0.044 0.000 0.964 135 H CA 0.101 56.117 56.048 -0.053 0.000 1.180 135 H CB -0.151 29.581 29.762 -0.050 0.000 1.408 135 H HN 0.439 nan 8.280 nan 0.000 0.563 136 I N 0.747 121.136 120.570 -0.302 0.000 2.226 136 I HA -0.153 4.018 4.170 0.001 0.000 0.245 136 I C 0.118 176.204 176.117 -0.053 0.000 1.100 136 I CA 1.241 62.452 61.300 -0.149 0.000 1.374 136 I CB 0.129 38.008 38.000 -0.202 0.000 1.057 136 I HN 0.544 nan 8.210 nan 0.000 0.413 137 S N -2.017 113.644 115.700 -0.065 0.000 2.567 137 S HA 0.524 4.995 4.470 0.001 0.000 0.270 137 S C 0.300 174.859 174.600 -0.068 0.000 1.152 137 S CA -0.317 57.845 58.200 -0.064 0.000 0.835 137 S CB 1.301 64.466 63.200 -0.060 0.000 1.115 137 S HN 0.146 nan 8.310 nan 0.000 0.459 138 A N 0.723 123.480 122.820 -0.105 0.000 1.933 138 A HA -0.033 4.288 4.320 0.001 0.000 0.218 138 A C 1.756 179.326 177.584 -0.024 0.000 1.175 138 A CA 1.917 53.906 52.037 -0.081 0.000 0.628 138 A CB -1.611 17.323 19.000 -0.110 0.000 0.814 138 A HN 0.965 nan 8.150 nan 0.000 0.444 139 H N -0.823 118.226 119.070 -0.035 0.000 2.353 139 H HA -0.014 4.543 4.556 0.001 0.000 0.300 139 H C 2.510 177.783 175.328 -0.092 0.000 1.090 139 H CA 0.776 56.797 56.048 -0.045 0.000 1.327 139 H CB 0.015 29.765 29.762 -0.020 0.000 1.383 139 H HN 0.571 nan 8.280 nan 0.000 0.508 140 A N 1.256 124.089 122.820 0.023 0.000 1.933 140 A HA -0.171 4.150 4.320 0.001 0.000 0.218 140 A C 2.256 179.756 177.584 -0.140 0.000 1.175 140 A CA 1.284 53.266 52.037 -0.091 0.000 0.628 140 A CB -0.285 18.665 19.000 -0.084 0.000 0.814 140 A HN 0.328 nan 8.150 nan 0.000 0.444 141 R N -1.249 119.194 120.500 -0.095 0.000 2.066 141 R HA -0.066 4.275 4.340 0.001 0.000 0.232 141 R C 2.122 178.351 176.300 -0.118 0.000 1.131 141 R CA 1.343 57.377 56.100 -0.110 0.000 0.955 141 R CB -0.577 29.679 30.300 -0.074 0.000 0.851 141 R HN 0.471 nan 8.270 nan 0.000 0.432 142 L N 0.924 122.103 121.223 -0.074 0.000 2.042 142 L HA -0.137 4.204 4.340 0.001 0.000 0.210 142 L C 2.261 179.070 176.870 -0.102 0.000 1.076 142 L CA 1.993 56.795 54.840 -0.064 0.000 0.749 142 L CB -0.583 41.475 42.059 -0.002 0.000 0.893 142 L HN 0.146 nan 8.230 nan 0.000 0.432 143 A N -0.519 122.203 122.820 -0.164 0.000 1.898 143 A HA 0.116 4.437 4.320 0.001 0.000 0.216 143 A C 1.668 179.093 177.584 -0.265 0.000 1.181 143 A CA 0.993 52.861 52.037 -0.282 0.000 0.620 143 A CB -1.625 16.979 19.000 -0.660 0.000 0.819 143 A HN 0.504 nan 8.150 nan 0.000 0.442 147 V N 2.545 122.491 119.914 0.053 0.000 2.295 147 V HA -0.091 4.030 4.120 0.001 0.000 0.246 147 V C 2.344 178.517 176.094 0.131 0.000 1.049 147 V CA 1.918 64.278 62.300 0.101 0.000 1.024 147 V CB -0.685 31.243 31.823 0.174 0.000 0.648 147 V HN 0.481 nan 8.190 nan 0.000 0.447 148 I N -0.262 120.421 120.570 0.189 0.000 2.127 148 I HA -0.298 3.873 4.170 0.001 0.000 0.241 148 I C 2.356 178.546 176.117 0.122 0.000 1.075 148 I CA 1.829 63.285 61.300 0.260 0.000 1.334 148 I CB -0.398 37.687 38.000 0.141 0.000 1.040 148 I HN 0.264 nan 8.210 nan 0.000 0.405 149 L N 0.088 121.358 121.223 0.077 0.000 2.141 149 L HA -0.184 4.157 4.340 0.001 0.000 0.209 149 L C 2.450 179.380 176.870 0.101 0.000 1.094 149 L CA 1.324 56.215 54.840 0.085 0.000 0.763 149 L CB -0.554 41.557 42.059 0.086 0.000 0.908 149 L HN 0.297 nan 8.230 nan 0.000 0.437 150 E N -0.101 120.137 120.200 0.063 0.000 2.051 150 E HA -0.228 4.122 4.350 0.001 0.000 0.189 150 E C 2.024 178.599 176.600 -0.041 0.000 0.979 150 E CA 0.911 57.332 56.400 0.035 0.000 0.803 150 E CB 0.074 29.772 29.700 -0.004 0.000 0.761 150 E HN 0.304 nan 8.360 nan 0.000 0.451 151 E N 0.974 121.081 120.200 -0.155 0.000 2.110 151 E HA -0.109 4.242 4.350 0.001 0.000 0.193 151 E C 1.303 177.706 176.600 -0.328 0.000 0.988 151 E CA 0.910 57.090 56.400 -0.367 0.000 0.804 151 E CB 0.093 29.270 29.700 -0.871 0.000 0.745 151 E HN 0.144 nan 8.360 nan 0.000 0.458 152 L N 0.519 121.614 121.223 -0.213 0.000 2.791 152 L HA 0.143 4.483 4.340 0.001 0.000 0.239 152 L C 1.755 178.589 176.870 -0.060 0.000 1.203 152 L CA -0.232 54.500 54.840 -0.180 0.000 1.002 152 L CB -0.156 41.813 42.059 -0.151 0.000 1.295 152 L HN 0.264 nan 8.230 nan 0.000 0.504 153 H N 1.980 120.991 119.070 -0.099 0.000 2.319 153 H HA -0.213 4.343 4.556 0.001 0.000 0.299 153 H C 1.574 176.861 175.328 -0.068 0.000 1.092 153 H CA 2.437 58.450 56.048 -0.058 0.000 1.302 153 H CB 0.311 30.038 29.762 -0.059 0.000 1.373 153 H HN 0.577 nan 8.280 nan 0.000 0.497 154 D N 0.521 120.971 120.400 0.082 0.000 2.117 154 D HA -0.156 4.485 4.640 0.001 0.000 0.197 154 D C 2.001 178.256 176.300 -0.074 0.000 0.987 154 D CA 1.089 55.096 54.000 0.011 0.000 0.829 154 D CB -0.446 40.343 40.800 -0.017 0.000 0.961 154 D HN 0.351 nan 8.370 nan 0.000 0.460 155 K N 0.151 120.511 120.400 -0.066 0.000 2.057 155 K HA 0.011 4.332 4.320 0.001 0.000 0.206 155 K C 2.553 179.183 176.600 0.049 0.000 1.050 155 K CA 0.842 57.138 56.287 0.014 0.000 0.935 155 K CB -0.079 32.403 32.500 -0.030 0.000 0.715 155 K HN 0.213 nan 8.250 nan 0.000 0.439 156 I N 1.173 121.742 120.570 -0.002 0.000 2.286 156 I HA -0.272 3.899 4.170 0.001 0.000 0.248 156 I C 2.475 178.534 176.117 -0.096 0.000 1.115 156 I CA 1.074 62.382 61.300 0.014 0.000 1.392 156 I CB -0.330 37.676 38.000 0.010 0.000 1.065 156 I HN 0.145 nan 8.210 nan 0.000 0.418 157 A N -0.215 122.499 122.820 -0.176 0.000 1.969 157 A HA -0.248 4.073 4.320 0.001 0.000 0.218 157 A C 2.299 179.772 177.584 -0.186 0.000 1.169 157 A CA 1.611 53.535 52.037 -0.188 0.000 0.635 157 A CB -0.498 18.404 19.000 -0.163 0.000 0.810 157 A HN 0.514 nan 8.150 nan 0.000 0.445 158 Q N -2.152 117.490 119.800 -0.264 0.000 2.163 158 Q HA 0.008 4.348 4.340 0.001 0.000 0.198 158 Q C -0.584 175.127 176.000 -0.482 0.000 0.954 158 Q CA 0.594 56.115 55.803 -0.470 0.000 0.851 158 Q CB 0.097 28.359 28.738 -0.793 0.000 0.928 158 Q HN 0.640 nan 8.270 nan 0.000 0.459 159 Y N -0.073 120.222 120.300 -0.008 0.000 2.524 159 Y HA 0.452 5.002 4.550 0.001 0.000 0.344 159 Y C -2.243 173.680 175.900 0.040 0.000 1.012 159 Y CA -3.411 54.708 58.100 0.031 0.000 1.068 159 Y CB 0.926 39.442 38.460 0.093 0.000 1.249 159 Y HN 0.022 nan 8.280 nan 0.000 0.468 160 P HA 0.104 nan 4.420 nan 0.000 0.265 160 P C -0.728 176.852 177.300 0.466 0.000 1.193 160 P CA 0.290 63.421 63.100 0.052 0.000 0.765 160 P CB 0.501 31.927 31.700 -0.457 0.000 0.823 161 T N 3.593 118.519 114.554 0.620 0.000 2.886 161 T HA 0.507 4.858 4.350 0.001 0.000 0.292 161 T C -0.520 174.642 174.700 0.770 0.000 1.012 161 T CA -0.500 62.019 62.100 0.699 0.000 0.982 161 T CB 0.673 69.889 68.868 0.580 0.000 1.018 161 T HN 0.120 nan 8.240 nan 0.000 0.451 162 L N 3.714 125.264 121.223 0.544 0.000 2.294 162 L HA 0.605 4.946 4.340 0.001 0.000 0.283 162 L C -0.541 176.467 176.870 0.230 0.000 1.015 162 L CA -0.783 54.217 54.840 0.267 0.000 0.831 162 L CB 1.110 43.186 42.059 0.029 0.000 1.217 162 L HN 0.384 nan 8.230 nan 0.000 0.420 166 D N 0.060 120.544 120.400 0.140 0.000 2.396 166 D HA 0.456 5.096 4.640 0.001 0.000 0.225 166 D C 0.312 176.806 176.300 0.323 0.000 1.121 166 D CA -0.688 53.437 54.000 0.208 0.000 0.853 166 D CB 0.553 41.276 40.800 -0.128 0.000 1.043 166 D HN 0.169 nan 8.370 nan 0.000 0.500 167 F N 2.080 122.154 119.950 0.206 0.000 2.710 167 F HA 0.032 4.559 4.527 0.001 0.000 0.298 167 F C 1.476 177.339 175.800 0.106 0.000 1.137 167 F CA -0.379 57.692 58.000 0.118 0.000 1.444 167 F CB 0.093 39.129 39.000 0.059 0.000 1.111 167 F HN 0.334 nan 8.300 nan 0.000 0.580 168 N N 0.562 119.455 118.700 0.321 0.000 2.693 168 N HA -0.199 4.541 4.740 0.001 0.000 0.249 168 N C -0.613 175.002 175.510 0.175 0.000 1.119 168 N CA 0.907 54.072 53.050 0.192 0.000 0.717 168 N CB -1.056 37.516 38.487 0.142 0.000 1.071 168 N HN 0.295 nan 8.380 nan 0.000 0.555 169 A N -0.248 122.744 122.820 0.287 0.000 2.408 169 A HA 0.518 4.838 4.320 0.001 0.000 0.295 169 A C 0.145 177.961 177.584 0.388 0.000 1.040 169 A CA -0.744 51.456 52.037 0.272 0.000 0.707 169 A CB 1.522 20.646 19.000 0.208 0.000 1.235 169 A HN 0.071 nan 8.150 nan 0.000 0.418 170 E N 0.973 121.311 120.200 0.230 0.000 2.410 170 E HA 0.092 4.443 4.350 0.001 0.000 0.255 170 E C 1.396 178.057 176.600 0.102 0.000 1.194 170 E CA 0.629 57.132 56.400 0.171 0.000 0.955 170 E CB 0.596 30.346 29.700 0.084 0.000 0.988 170 E HN 0.807 nan 8.360 nan 0.000 0.461 171 S N 0.214 115.889 115.700 -0.041 0.000 2.442 171 S HA -0.099 4.372 4.470 0.001 0.000 0.236 171 S C 1.676 176.207 174.600 -0.116 0.000 1.007 171 S CA 0.957 58.987 58.200 -0.282 0.000 0.965 171 S CB -0.280 62.829 63.200 -0.153 0.000 0.773 171 S HN 0.629 nan 8.310 nan 0.000 0.504 172 G N 0.809 109.613 108.800 0.006 0.000 2.813 172 G HA2 0.134 4.094 3.960 0.001 0.000 0.209 172 G HA3 0.134 4.094 3.960 0.001 0.000 0.209 172 G C 0.380 175.329 174.900 0.082 0.000 1.150 172 G CA -0.390 44.733 45.100 0.038 0.000 0.785 172 G HN 0.538 nan 8.290 nan 0.000 0.535 173 E N 0.208 120.495 120.200 0.146 0.000 2.404 173 E HA 0.066 4.417 4.350 0.001 0.000 0.261 173 E C 0.643 177.306 176.600 0.104 0.000 1.074 173 E CA -0.235 56.239 56.400 0.123 0.000 0.917 173 E CB 0.987 30.765 29.700 0.129 0.000 0.965 173 E HN 0.233 nan 8.360 nan 0.000 0.433 174 E N 0.874 121.110 120.200 0.060 0.000 2.130 174 E HA -0.203 4.147 4.350 0.001 0.000 0.196 174 E C 1.839 178.449 176.600 0.017 0.000 0.998 174 E CA 0.802 57.230 56.400 0.046 0.000 0.806 174 E CB 0.095 29.826 29.700 0.051 0.000 0.738 174 E HN 0.328 nan 8.360 nan 0.000 0.459 175 V N 1.114 121.013 119.914 -0.025 0.000 2.392 175 V HA -0.256 3.864 4.120 0.001 0.000 0.249 175 V C 1.967 177.965 176.094 -0.159 0.000 1.059 175 V CA 1.898 64.135 62.300 -0.106 0.000 1.051 175 V CB -0.390 31.341 31.823 -0.154 0.000 0.658 175 V HN 0.389 nan 8.190 nan 0.000 0.455 176 H N -0.668 118.377 119.070 -0.041 0.000 2.428 176 H HA -0.043 4.513 4.556 0.001 0.000 0.296 176 H C 2.422 177.712 175.328 -0.064 0.000 1.062 176 H CA 1.603 57.590 56.048 -0.102 0.000 1.350 176 H CB -0.021 29.677 29.762 -0.107 0.000 1.403 176 H HN 0.497 nan 8.280 nan 0.000 0.533 177 Q N 0.610 120.460 119.800 0.084 0.000 2.124 177 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 177 Q C 2.575 178.591 176.000 0.027 0.000 0.977 177 Q CA 0.545 56.381 55.803 0.056 0.000 0.850 177 Q CB -0.769 27.999 28.738 0.050 0.000 0.901 177 Q HN 0.320 nan 8.270 nan 0.000 0.429 178 L N 0.254 121.479 121.223 0.002 0.000 2.005 178 L HA -0.106 4.234 4.340 0.001 0.000 0.207 178 L C 2.203 179.070 176.870 -0.005 0.000 1.072 178 L CA 1.366 56.205 54.840 -0.002 0.000 0.744 178 L CB -0.719 41.330 42.059 -0.017 0.000 0.895 178 L HN -0.035 nan 8.230 nan 0.000 0.433 179 V N -0.300 119.569 119.914 -0.076 0.000 2.392 179 V HA -0.329 3.792 4.120 0.001 0.000 0.249 179 V C 2.468 178.555 176.094 -0.013 0.000 1.059 179 V CA 2.015 64.233 62.300 -0.136 0.000 1.051 179 V CB -0.741 30.782 31.823 -0.500 0.000 0.658 179 V HN 0.590 nan 8.190 nan 0.000 0.455 180 Q N -0.781 119.017 119.800 -0.004 0.000 2.472 180 Q HA -0.074 4.266 4.340 0.001 0.000 0.208 180 Q C 2.098 178.153 176.000 0.092 0.000 0.958 180 Q CA 0.381 56.244 55.803 0.099 0.000 0.932 180 Q CB -0.014 28.800 28.738 0.126 0.000 1.007 180 Q HN 0.512 nan 8.270 nan 0.000 0.508 181 K N 0.691 121.131 120.400 0.067 0.000 2.147 181 K HA -0.109 4.212 4.320 0.001 0.000 0.205 181 K C 1.241 177.855 176.600 0.023 0.000 1.049 181 K CA 1.212 57.526 56.287 0.044 0.000 0.936 181 K CB 0.178 32.701 32.500 0.037 0.000 0.722 181 K HN 0.186 nan 8.250 nan 0.000 0.446 182 K N -1.565 118.857 120.400 0.037 0.000 2.474 182 K HA 0.199 4.520 4.320 0.001 0.000 0.204 182 K C 0.066 176.502 176.600 -0.273 0.000 1.220 182 K CA -0.072 56.135 56.287 -0.134 0.000 0.966 182 K CB 0.777 33.141 32.500 -0.227 0.000 1.049 182 K HN -0.110 nan 8.250 nan 0.000 0.554 183 F N 1.226 121.206 119.950 0.050 0.000 2.598 183 F HA 0.387 4.914 4.527 0.001 0.000 0.327 183 F C -0.122 175.819 175.800 0.235 0.000 1.057 183 F CA -0.964 57.126 58.000 0.148 0.000 0.957 183 F CB 1.697 40.788 39.000 0.152 0.000 1.278 183 F HN -0.315 nan 8.300 nan 0.000 0.484 184 Q N 0.531 120.631 119.800 0.499 0.000 2.342 184 Q HA 0.213 4.554 4.340 0.001 0.000 0.267 184 Q C -1.539 174.642 176.000 0.301 0.000 1.038 184 Q CA -1.105 54.914 55.803 0.360 0.000 0.832 184 Q CB 2.376 31.234 28.738 0.200 0.000 1.323 184 Q HN 0.420 nan 8.270 nan 0.000 0.448 185 D N 1.021 121.459 120.400 0.064 0.000 2.346 185 D HA -0.022 4.619 4.640 0.001 0.000 0.260 185 D C 0.959 177.163 176.300 -0.160 0.000 1.252 185 D CA 0.237 54.020 54.000 -0.362 0.000 0.895 185 D CB 1.051 41.637 40.800 -0.357 0.000 1.097 185 D HN 0.614 nan 8.370 nan 0.000 0.489 186 S N 3.824 119.432 115.700 -0.153 0.000 2.400 186 S HA -0.284 4.186 4.470 0.001 0.000 0.232 186 S C 1.588 176.146 174.600 -0.072 0.000 1.025 186 S CA 1.289 59.448 58.200 -0.068 0.000 0.993 186 S CB -0.375 62.784 63.200 -0.068 0.000 0.808 186 S HN 0.698 nan 8.310 nan 0.000 0.478 187 K N 1.020 121.336 120.400 -0.139 0.000 2.504 187 K HA 0.116 4.436 4.320 0.001 0.000 0.195 187 K C 0.908 177.435 176.600 -0.120 0.000 1.036 187 K CA 0.959 57.156 56.287 -0.150 0.000 0.984 187 K CB -0.254 32.022 32.500 -0.372 0.000 0.788 187 K HN 0.227 nan 8.250 nan 0.000 0.488 188 N N 0.545 119.191 118.700 -0.089 0.000 2.236 188 N HA 0.119 4.860 4.740 0.001 0.000 0.196 188 N C 1.015 176.520 175.510 -0.009 0.000 1.114 188 N CA 0.296 53.316 53.050 -0.050 0.000 0.859 188 N CB 0.419 38.879 38.487 -0.046 0.000 0.982 188 N HN 0.235 nan 8.380 nan 0.000 0.493 189 L N -0.673 120.551 121.223 0.001 0.000 2.513 189 L HA 0.366 4.707 4.340 0.001 0.000 0.222 189 L C 0.915 177.803 176.870 0.030 0.000 1.096 189 L CA 0.115 54.969 54.840 0.023 0.000 0.857 189 L CB 0.138 42.218 42.059 0.035 0.000 1.026 189 L HN 0.018 nan 8.230 nan 0.000 0.469 190 A N -0.970 121.870 122.820 0.032 0.000 2.733 190 A HA 0.465 4.785 4.320 0.001 0.000 0.299 190 A C -0.470 177.147 177.584 0.054 0.000 1.252 190 A CA -0.209 51.851 52.037 0.040 0.000 0.677 190 A CB 0.585 19.608 19.000 0.038 0.000 1.361 190 A HN -0.121 nan 8.150 nan 0.000 0.528 191 T N -0.380 114.208 114.554 0.056 0.000 2.870 191 T HA 0.421 4.772 4.350 0.001 0.000 0.300 191 T C -0.478 174.290 174.700 0.113 0.000 0.989 191 T CA 0.354 62.499 62.100 0.075 0.000 1.139 191 T CB -0.338 68.562 68.868 0.053 0.000 0.920 191 T HN 0.745 nan 8.240 nan 0.000 0.537 192 H N 3.599 122.687 119.070 0.031 0.000 2.481 192 H HA 0.467 5.023 4.556 0.001 0.000 0.333 192 H C -1.550 173.829 175.328 0.084 0.000 1.066 192 H CA -0.758 55.305 56.048 0.024 0.000 1.209 192 H CB 0.669 30.412 29.762 -0.031 0.000 1.445 192 H HN 0.682 nan 8.280 nan 0.000 0.488 193 Y N 5.043 125.000 120.300 -0.571 0.000 2.342 193 Y HA 0.504 5.055 4.550 0.001 0.000 0.334 193 Y C 0.568 176.161 175.900 -0.511 0.000 1.067 193 Y CA 0.626 58.507 58.100 -0.365 0.000 1.128 193 Y CB 0.746 39.074 38.460 -0.220 0.000 1.200 193 Y HN 1.066 nan 8.280 nan 0.000 0.464 194 G N 5.690 113.998 108.800 -0.820 0.000 2.698 194 G HA2 -0.153 3.807 3.960 0.001 0.000 0.225 194 G HA3 -0.153 3.807 3.960 0.001 0.000 0.225 194 G C -3.019 171.526 174.900 -0.592 0.000 1.345 194 G CA -0.798 43.839 45.100 -0.773 0.000 0.871 194 G HN 0.638 nan 8.290 nan 0.000 0.540 195 P HA 0.286 nan 4.420 nan 0.000 0.274 195 P C 0.612 177.768 177.300 -0.240 0.000 1.231 195 P CA -0.261 62.345 63.100 -0.823 0.000 0.790 195 P CB 0.798 31.648 31.700 -1.416 0.000 0.951 196 R N 1.190 121.589 120.500 -0.169 0.000 2.148 196 R HA 0.078 4.418 4.340 0.001 0.000 0.223 196 R C 1.479 177.629 176.300 -0.251 0.000 1.088 196 R CA 0.790 56.736 56.100 -0.256 0.000 0.985 196 R CB -0.454 29.706 30.300 -0.234 0.000 0.880 196 R HN 0.559 nan 8.270 nan 0.000 0.451 197 G N -0.236 108.446 108.800 -0.196 0.000 2.504 197 G HA2 0.223 4.184 3.960 0.001 0.000 0.288 197 G HA3 0.223 4.184 3.960 0.001 0.000 0.288 197 G C 0.551 175.373 174.900 -0.130 0.000 1.182 197 G CA -0.110 44.891 45.100 -0.166 0.000 0.894 197 G HN 0.207 nan 8.290 nan 0.000 0.521 198 T N -2.742 111.734 114.554 -0.129 0.000 3.009 198 T HA 0.251 4.602 4.350 0.001 0.000 0.267 198 T C -0.085 174.432 174.700 -0.305 0.000 0.942 198 T CA -0.214 61.822 62.100 -0.106 0.000 0.883 198 T CB 0.009 68.850 68.868 -0.044 0.000 1.192 198 T HN 0.275 nan 8.240 nan 0.000 0.524 199 F N 3.706 123.375 119.950 -0.469 0.000 2.426 199 F HA 0.574 5.101 4.527 0.001 0.000 0.348 199 F C 0.482 175.971 175.800 -0.518 0.000 1.124 199 F CA -1.050 56.578 58.000 -0.621 0.000 1.008 199 F CB 2.118 40.775 39.000 -0.572 0.000 1.139 199 F HN -0.056 nan 8.300 nan 0.000 0.452 200 Q N 2.361 121.412 119.800 -1.248 0.000 2.189 200 Q HA 0.215 4.556 4.340 0.001 0.000 0.223 200 Q C 0.364 175.892 176.000 -0.787 0.000 0.828 200 Q CA 0.140 55.441 55.803 -0.837 0.000 0.967 200 Q CB -0.183 28.163 28.738 -0.653 0.000 1.139 200 Q HN 0.683 nan 8.270 nan 0.000 0.497 201 N N 0.655 118.486 118.700 -1.447 0.000 2.725 201 N HA -0.265 4.475 4.740 0.001 0.000 0.249 201 N C -0.882 174.524 175.510 -0.174 0.000 1.103 201 N CA 0.828 53.401 53.050 -0.795 0.000 0.707 201 N CB -1.828 36.449 38.487 -0.351 0.000 1.043 201 N HN 0.539 nan 8.380 nan 0.000 0.553 202 F N -3.983 115.912 119.950 -0.090 0.000 3.006 202 F HA -0.312 4.216 4.527 0.001 0.000 0.289 202 F C 0.150 176.035 175.800 0.143 0.000 0.772 202 F CA 1.097 59.193 58.000 0.159 0.000 1.162 202 F CB -1.909 37.215 39.000 0.207 0.000 1.382 202 F HN 0.164 nan 8.300 nan 0.000 0.406 203 T N 0.140 114.847 114.554 0.255 0.000 2.811 203 T HA 0.104 4.454 4.350 0.001 0.000 0.309 203 T C 0.595 175.484 174.700 0.315 0.000 1.005 203 T CA -0.335 61.888 62.100 0.205 0.000 0.955 203 T CB 0.641 69.572 68.868 0.106 0.000 0.970 203 T HN 0.259 nan 8.240 nan 0.000 0.496 204 Y N 4.083 124.401 120.300 0.030 0.000 2.207 204 Y HA -0.197 4.353 4.550 0.001 0.000 0.287 204 Y C 2.402 178.363 175.900 0.102 0.000 1.156 204 Y CA 1.927 59.919 58.100 -0.179 0.000 1.182 204 Y CB -0.176 38.062 38.460 -0.371 0.000 0.979 204 Y HN 0.619 nan 8.280 nan 0.000 0.521 205 T N -2.142 112.451 114.554 0.065 0.000 3.206 205 T HA 0.131 4.481 4.350 0.001 0.000 0.253 205 T C 0.339 175.077 174.700 0.063 0.000 1.042 205 T CA -0.456 61.640 62.100 -0.006 0.000 0.931 205 T CB -0.351 68.529 68.868 0.019 0.000 1.029 205 T HN 0.032 nan 8.240 nan 0.000 0.564 206 K N 3.357 123.843 120.400 0.142 0.000 2.453 206 K HA 0.212 4.533 4.320 0.001 0.000 0.280 206 K C -2.651 174.059 176.600 0.184 0.000 1.045 206 K CA -1.631 54.739 56.287 0.137 0.000 1.059 206 K CB -0.240 32.334 32.500 0.122 0.000 0.901 206 K HN 0.099 nan 8.250 nan 0.000 0.475 207 P HA -0.052 nan 4.420 nan 0.000 0.265 207 P C -0.061 177.406 177.300 0.277 0.000 1.193 207 P CA -0.259 62.919 63.100 0.131 0.000 0.765 207 P CB 0.367 32.107 31.700 0.067 0.000 0.823 208 W N 2.754 124.059 121.300 0.009 0.000 2.350 208 W HA -0.113 4.547 4.660 0.001 0.000 0.289 208 W C 2.231 178.753 176.519 0.005 0.000 1.215 208 W CA 1.316 58.670 57.345 0.015 0.000 1.236 208 W CB -1.864 27.596 29.460 -0.001 0.000 1.130 208 W HN 0.393 nan 8.180 nan 0.000 0.541 209 A N -0.194 122.757 122.820 0.217 0.000 2.121 209 A HA -0.150 4.171 4.320 0.001 0.000 0.218 209 A C 1.677 179.311 177.584 0.083 0.000 1.154 209 A CA 1.403 53.511 52.037 0.118 0.000 0.679 209 A CB -0.506 18.543 19.000 0.082 0.000 0.795 209 A HN 0.400 nan 8.150 nan 0.000 0.458 210 E N -0.638 119.618 120.200 0.092 0.000 2.474 210 E HA 0.219 4.570 4.350 0.001 0.000 0.195 210 E C -0.422 176.206 176.600 0.047 0.000 1.039 210 E CA -0.443 55.995 56.400 0.063 0.000 0.881 210 E CB 0.106 29.842 29.700 0.061 0.000 0.970 210 E HN 0.552 nan 8.360 nan 0.000 0.486 211 L N 2.170 123.416 121.223 0.039 0.000 2.456 211 L HA 0.056 4.397 4.340 0.001 0.000 0.272 211 L C 0.530 177.400 176.870 0.000 0.000 1.189 211 L CA 0.310 55.137 54.840 -0.022 0.000 0.846 211 L CB 0.365 42.380 42.059 -0.075 0.000 1.111 211 L HN 0.009 nan 8.230 nan 0.000 0.475 212 E N 2.125 122.348 120.200 0.039 0.000 2.283 212 E HA 0.089 4.440 4.350 0.001 0.000 0.278 212 E C -0.473 176.115 176.600 -0.019 0.000 1.027 212 E CA -0.332 56.091 56.400 0.040 0.000 0.843 212 E CB 1.125 30.872 29.700 0.079 0.000 1.062 212 E HN 0.424 nan 8.360 nan 0.000 0.401 213 E N 4.480 124.657 120.200 -0.040 0.000 1.998 213 E HA 0.104 4.455 4.350 0.001 0.000 0.257 213 E C 0.334 176.907 176.600 -0.044 0.000 1.038 213 E CA -0.022 56.300 56.400 -0.130 0.000 0.869 213 E CB -0.046 29.563 29.700 -0.151 0.000 1.135 213 E HN 0.608 nan 8.360 nan 0.000 0.430 214 I N -0.434 120.124 120.570 -0.020 0.000 4.403 214 I HA 0.353 4.524 4.170 0.001 0.000 0.331 214 I C -0.139 176.158 176.117 0.299 0.000 1.327 214 I CA -0.459 60.975 61.300 0.224 0.000 1.175 214 I CB 0.596 38.678 38.000 0.137 0.000 1.165 214 I HN 0.032 nan 8.210 nan 0.000 0.413 215 D N 1.373 121.771 120.400 -0.003 0.000 2.163 215 D HA 0.452 5.093 4.640 0.001 0.000 0.248 215 D C -1.411 174.675 176.300 -0.357 0.000 1.035 215 D CA 0.140 54.166 54.000 0.043 0.000 0.872 215 D CB 2.016 42.844 40.800 0.048 0.000 1.183 215 D HN 0.079 nan 8.370 nan 0.000 0.445 216 Y N 0.061 120.338 120.300 -0.038 0.000 2.562 216 Y HA 0.443 4.994 4.550 0.001 0.000 0.345 216 Y C -0.125 175.699 175.900 -0.127 0.000 1.045 216 Y CA -0.941 57.014 58.100 -0.242 0.000 1.028 216 Y CB 2.044 40.138 38.460 -0.610 0.000 1.297 216 Y HN 0.137 nan 8.280 nan 0.000 0.463 217 I N 3.270 123.787 120.570 -0.088 0.000 2.437 217 I HA 0.262 4.433 4.170 0.001 0.000 0.279 217 I C -1.336 174.723 176.117 -0.098 0.000 1.028 217 I CA -0.563 60.706 61.300 -0.051 0.000 1.142 217 I CB 0.632 38.568 38.000 -0.107 0.000 1.266 217 I HN 0.489 nan 8.210 nan 0.000 0.461 218 Y N 5.491 125.822 120.300 0.051 0.000 2.334 218 Y HA 0.545 5.095 4.550 0.001 0.000 0.328 218 Y C 0.262 176.302 175.900 0.233 0.000 1.130 218 Y CA -0.593 57.565 58.100 0.097 0.000 1.163 218 Y CB 1.824 40.265 38.460 -0.031 0.000 1.207 218 Y HN 0.301 nan 8.280 nan 0.000 0.471 219 V N 1.071 121.307 119.914 0.537 0.000 2.735 219 V HA 0.686 4.807 4.120 0.001 0.000 0.310 219 V C -1.101 175.340 176.094 0.578 0.000 1.061 219 V CA -1.273 61.346 62.300 0.532 0.000 0.913 219 V CB 1.922 33.934 31.823 0.314 0.000 1.005 219 V HN 0.758 nan 8.190 nan 0.000 0.428 220 K N 2.705 123.425 120.400 0.533 0.000 2.578 220 K HA 0.621 4.942 4.320 0.001 0.000 0.250 220 K C 0.369 177.055 176.600 0.143 0.000 0.955 220 K CA 0.096 56.463 56.287 0.132 0.000 0.825 220 K CB 1.347 33.633 32.500 -0.356 0.000 1.151 220 K HN 2.128 nan 8.250 nan 0.000 0.432 221 G N 3.629 112.437 108.800 0.014 0.000 2.149 221 G HA2 -0.224 3.737 3.960 0.001 0.000 0.235 221 G HA3 -0.224 3.737 3.960 0.001 0.000 0.235 221 G C -1.172 173.498 174.900 -0.385 0.000 1.018 221 G CA 0.124 45.113 45.100 -0.185 0.000 0.728 221 G HN 0.551 nan 8.290 nan 0.000 0.508 222 W N -0.568 120.748 121.300 0.027 0.000 2.915 222 W HA 0.645 5.306 4.660 0.001 0.000 0.337 222 W C 0.176 176.703 176.519 0.013 0.000 1.102 222 W CA -1.062 56.291 57.345 0.013 0.000 1.224 222 W CB 1.353 30.821 29.460 0.014 0.000 1.416 222 W HN 0.215 nan 8.180 nan 0.000 0.503 223 Q N 1.972 121.925 119.800 0.255 0.000 2.279 223 Q HA 0.463 4.804 4.340 0.001 0.000 0.256 223 Q C -1.015 175.083 176.000 0.164 0.000 0.937 223 Q CA -0.226 55.675 55.803 0.163 0.000 0.933 223 Q CB 1.149 29.951 28.738 0.105 0.000 1.189 223 Q HN 0.426 nan 8.270 nan 0.000 0.417 224 V N 5.116 125.097 119.914 0.113 0.000 2.407 224 V HA 0.075 4.196 4.120 0.001 0.000 0.278 224 V C 0.336 176.460 176.094 0.049 0.000 1.037 224 V CA -0.154 62.187 62.300 0.068 0.000 0.900 224 V CB 1.463 33.316 31.823 0.051 0.000 0.983 224 V HN 0.944 nan 8.190 nan 0.000 0.459 225 Q N 2.357 122.179 119.800 0.035 0.000 2.373 225 Q HA 0.228 4.569 4.340 0.001 0.000 0.210 225 Q C 0.440 176.453 176.000 0.022 0.000 0.913 225 Q CA 0.308 56.128 55.803 0.029 0.000 0.911 225 Q CB 0.717 29.470 28.738 0.025 0.000 1.040 225 Q HN 0.801 nan 8.270 nan 0.000 0.521 226 Q N -0.772 119.038 119.800 0.018 0.000 2.736 226 Q HA 0.262 4.603 4.340 0.001 0.000 0.273 226 Q C -1.679 174.332 176.000 0.019 0.000 0.948 226 Q CA -0.367 55.448 55.803 0.019 0.000 0.854 226 Q CB 1.261 30.001 28.738 0.003 0.000 1.569 226 Q HN 0.109 nan 8.270 nan 0.000 0.405 227 T N -0.212 114.366 114.554 0.042 0.000 2.883 227 T HA 1.034 5.385 4.350 0.001 0.000 0.296 227 T C -0.956 173.700 174.700 -0.073 0.000 1.117 227 T CA -0.316 61.816 62.100 0.053 0.000 1.006 227 T CB 1.786 70.761 68.868 0.178 0.000 1.191 227 T HN 1.223 nan 8.240 nan 0.000 0.508 228 A N 0.782 123.523 122.820 -0.131 0.000 2.589 228 A HA 0.744 5.065 4.320 0.001 0.000 0.296 228 A C -0.638 176.814 177.584 -0.219 0.000 1.062 228 A CA -0.886 50.958 52.037 -0.321 0.000 0.686 228 A CB 1.589 20.555 19.000 -0.056 0.000 1.282 228 A HN 0.818 nan 8.150 nan 0.000 0.404 229 S N 1.068 116.571 115.700 -0.328 0.000 2.437 229 S HA 0.600 5.070 4.470 0.001 0.000 0.305 229 S C -0.494 173.872 174.600 -0.390 0.000 1.109 229 S CA -0.380 57.668 58.200 -0.254 0.000 1.099 229 S CB 0.510 63.575 63.200 -0.226 0.000 1.004 229 S HN 0.504 nan 8.310 nan 0.000 0.475 230 L N 3.312 124.338 121.223 -0.329 0.000 2.257 230 L HA 0.371 4.711 4.340 0.001 0.000 0.290 230 L C 1.233 177.820 176.870 -0.473 0.000 1.044 230 L CA -0.491 54.165 54.840 -0.307 0.000 0.810 230 L CB 0.967 42.874 42.059 -0.254 0.000 1.193 230 L HN 0.760 nan 8.230 nan 0.000 0.425 231 T N -2.921 111.336 114.554 -0.495 0.000 3.244 231 T HA 0.116 4.466 4.350 0.001 0.000 0.254 231 T C 0.265 175.011 174.700 0.075 0.000 1.024 231 T CA -0.750 61.000 62.100 -0.583 0.000 0.920 231 T CB -0.674 67.895 68.868 -0.499 0.000 1.042 231 T HN 0.405 nan 8.240 nan 0.000 0.572 232 D N 3.164 123.653 120.400 0.148 0.000 2.571 232 D HA 0.256 4.897 4.640 0.001 0.000 0.231 232 D C 0.518 177.103 176.300 0.475 0.000 1.133 232 D CA 0.638 54.811 54.000 0.289 0.000 0.862 232 D CB 0.576 41.551 40.800 0.291 0.000 1.179 232 D HN 0.606 nan 8.370 nan 0.000 0.474 233 S N 0.871 116.812 115.700 0.400 0.000 2.671 233 S HA 0.709 5.180 4.470 0.001 0.000 0.299 233 S C -0.795 173.935 174.600 0.216 0.000 1.116 233 S CA -1.071 57.368 58.200 0.398 0.000 0.912 233 S CB 1.674 65.081 63.200 0.343 0.000 1.130 233 S HN 0.341 nan 8.310 nan 0.000 0.501 234 I N 1.405 122.061 120.570 0.143 0.000 2.521 234 I HA 0.451 4.621 4.170 0.001 0.000 0.277 234 I C -0.591 175.479 176.117 -0.078 0.000 1.054 234 I CA -0.022 61.328 61.300 0.084 0.000 1.117 234 I CB 0.566 38.696 38.000 0.216 0.000 1.217 234 I HN 0.875 nan 8.210 nan 0.000 0.469 235 D N 6.098 126.424 120.400 -0.124 0.000 2.740 235 D HA -0.180 4.460 4.640 0.001 0.000 0.231 235 D C 1.132 177.184 176.300 -0.412 0.000 1.194 235 D CA 1.891 55.761 54.000 -0.217 0.000 0.673 235 D CB -0.922 39.784 40.800 -0.157 0.000 0.995 235 D HN 1.378 nan 8.370 nan 0.000 0.411 236 G N 0.165 108.555 108.800 -0.683 0.000 2.157 236 G HA2 -0.319 3.641 3.960 0.001 0.000 0.248 236 G HA3 -0.319 3.641 3.960 0.001 0.000 0.248 236 G C 0.429 174.669 174.900 -1.101 0.000 0.979 236 G CA 0.461 44.829 45.100 -1.220 0.000 0.650 236 G HN 0.686 nan 8.290 nan 0.000 0.529 237 R N -1.373 118.691 120.500 -0.727 0.000 2.867 237 R HA 0.716 5.057 4.340 0.001 0.000 0.268 237 R C -1.024 175.211 176.300 -0.109 0.000 1.014 237 R CA -0.922 54.883 56.100 -0.492 0.000 0.946 237 R CB 1.035 30.871 30.300 -0.774 0.000 1.208 237 R HN 0.015 nan 8.270 nan 0.000 0.477 238 F N 1.039 121.260 119.950 0.452 0.000 2.422 238 F HA 0.362 4.890 4.527 0.001 0.000 0.333 238 F C -1.392 174.883 175.800 0.792 0.000 1.095 238 F CA -2.518 55.834 58.000 0.587 0.000 1.038 238 F CB 1.077 40.399 39.000 0.536 0.000 1.156 238 F HN 0.325 nan 8.300 nan 0.000 0.483 239 P HA -0.065 nan 4.420 nan 0.000 0.220 239 P C 0.093 177.735 177.300 0.571 0.000 1.148 239 P CA 1.060 64.519 63.100 0.598 0.000 0.803 239 P CB 0.390 32.378 31.700 0.480 0.000 0.782 240 S N -1.172 114.906 115.700 0.630 0.000 2.667 240 S HA 0.298 4.769 4.470 0.001 0.000 0.292 240 S C -0.117 174.454 174.600 -0.048 0.000 1.126 240 S CA -0.616 57.801 58.200 0.362 0.000 0.881 240 S CB 0.755 64.050 63.200 0.158 0.000 1.132 240 S HN -0.094 nan 8.310 nan 0.000 0.492 241 D N 0.052 120.008 120.400 -0.739 0.000 2.349 241 D HA 0.069 4.709 4.640 0.001 0.000 0.224 241 D C 0.260 176.221 176.300 -0.565 0.000 1.029 241 D CA 0.573 54.001 54.000 -0.953 0.000 0.879 241 D CB -0.381 39.708 40.800 -1.185 0.000 0.906 241 D HN 0.540 nan 8.370 nan 0.000 0.528 242 H N -0.617 118.294 119.070 -0.265 0.000 2.573 242 H HA 0.296 4.853 4.556 0.001 0.000 0.351 242 H C -0.411 174.843 175.328 -0.123 0.000 1.163 242 H CA -0.903 55.034 56.048 -0.185 0.000 1.205 242 H CB 1.175 30.967 29.762 0.050 0.000 1.605 242 H HN -0.137 nan 8.280 nan 0.000 0.525 243 F N 1.532 121.478 119.950 -0.005 0.000 2.389 243 F HA 0.219 4.747 4.527 0.001 0.000 0.337 243 F C -1.794 173.952 175.800 -0.090 0.000 1.112 243 F CA -2.828 55.102 58.000 -0.117 0.000 1.192 243 F CB -0.068 38.766 39.000 -0.277 0.000 1.185 243 F HN 0.289 nan 8.300 nan 0.000 0.552 244 P HA 0.131 nan 4.420 nan 0.000 0.269 244 P C -0.942 176.247 177.300 -0.186 0.000 1.215 244 P CA -0.145 62.736 63.100 -0.366 0.000 0.780 244 P CB 0.649 31.947 31.700 -0.671 0.000 0.898 245 L N 2.444 123.548 121.223 -0.199 0.000 2.356 245 L HA 0.495 4.836 4.340 0.001 0.000 0.277 245 L C -0.242 176.470 176.870 -0.263 0.000 0.996 245 L CA -0.498 54.239 54.840 -0.171 0.000 0.822 245 L CB 1.175 43.155 42.059 -0.133 0.000 1.256 245 L HN 0.482 nan 8.230 nan 0.000 0.413 246 E N 4.387 124.466 120.200 -0.202 0.000 2.336 246 E HA 0.940 5.290 4.350 0.001 0.000 0.267 246 E C -1.634 174.888 176.600 -0.130 0.000 0.906 246 E CA -1.205 55.055 56.400 -0.234 0.000 0.781 246 E CB 2.106 31.743 29.700 -0.105 0.000 1.261 246 E HN 0.757 nan 8.360 nan 0.000 0.436 247 A N 1.297 124.033 122.820 -0.140 0.000 2.539 247 A HA 0.486 4.806 4.320 0.001 0.000 0.296 247 A C -1.348 176.191 177.584 -0.075 0.000 1.073 247 A CA -0.756 51.224 52.037 -0.094 0.000 0.700 247 A CB 1.887 20.809 19.000 -0.130 0.000 1.296 247 A HN 0.721 nan 8.150 nan 0.000 0.405 248 E N 0.803 120.978 120.200 -0.042 0.000 2.133 248 E HA 0.563 4.914 4.350 0.001 0.000 0.274 248 E C -0.857 175.718 176.600 -0.042 0.000 0.930 248 E CA -0.569 55.813 56.400 -0.030 0.000 0.770 248 E CB 1.337 31.039 29.700 0.003 0.000 1.104 248 E HN 0.821 nan 8.360 nan 0.000 0.403 249 V N 0.519 120.390 119.914 -0.072 0.000 3.001 249 V HA 0.989 5.110 4.120 0.001 0.000 0.314 249 V C -0.866 175.293 176.094 0.108 0.000 1.099 249 V CA -0.829 61.456 62.300 -0.025 0.000 0.989 249 V CB 1.597 33.258 31.823 -0.270 0.000 1.040 249 V HN 0.703 nan 8.190 nan 0.000 0.434 250 A N 1.487 124.465 122.820 0.263 0.000 2.422 250 A HA 0.925 5.245 4.320 0.001 0.000 0.302 250 A C 0.221 177.990 177.584 0.309 0.000 1.041 250 A CA -0.171 52.019 52.037 0.255 0.000 0.708 250 A CB 1.263 20.340 19.000 0.127 0.000 1.257 250 A HN 2.032 nan 8.150 nan 0.000 0.414 251 G N 0.737 109.628 108.800 0.152 0.000 2.614 251 G HA2 0.458 4.419 3.960 0.001 0.000 0.239 251 G HA3 0.458 4.419 3.960 0.001 0.000 0.239 251 G C -0.071 174.743 174.900 -0.145 0.000 1.240 251 G CA -0.145 44.817 45.100 -0.230 0.000 0.842 251 G HN 0.796 nan 8.290 nan 0.000 0.584 252 E N 0.000 120.061 120.200 -0.231 0.000 2.725 252 E HA 0.000 4.351 4.350 0.001 0.000 0.291 252 E CA 0.000 56.323 56.400 -0.128 0.000 0.976 252 E CB 0.000 29.623 29.700 -0.128 0.000 0.812 252 E HN 0.000 nan 8.360 nan 0.000 0.440