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 1siq_1_A DATA FIRST_RESID 3 DATA SEQUENCE EFDWQDPLVL EEQLTTDEIL IRDTFRTYCQ ERLMPRILLA NRNEVFHREI DATA SEQUENCE ISEMGELGVL GPTIKGYGCA GVSSVAYGLL ARELERVDSG YRSAMSVQSS DATA SEQUENCE LVMHPIYAYG SEEQRQKYLP QLAKGELLGC FGLTEPNSGS DPSSMETRAH DATA SEQUENCE YNSSNKSYTL NGTKTWITNS PMADLFVVWA RCEDGCIRGF LLEKGMRGLS DATA SEQUENCE APRIQGKFSL RASATGMIIM DGVEVPEENV LPGASSLGGP FGCLNNARYG DATA SEQUENCE IAWGVLGASE FCLHTARQYA LDRMQFGVPL ARNQLIQKKL ADMLTEITLG DATA SEQUENCE LHACLQLGRL KDQDKAAPEM VSLLKRNNCG KALDIARQAR DMLGGNGISD DATA SEQUENCE EYHVIRHAMN LEAVNTYEGT HDIHALILGR AITGIQAFTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.682 176.600 0.136 0.000 1.382 3 E CA 0.000 56.459 56.400 0.098 0.000 0.976 3 E CB 0.000 29.759 29.700 0.098 0.000 0.812 4 F N 3.162 123.131 119.950 0.031 0.000 2.427 4 F HA 0.259 4.787 4.527 0.002 0.000 0.352 4 F C -0.314 175.518 175.800 0.054 0.000 1.100 4 F CA -0.011 58.015 58.000 0.043 0.000 1.191 4 F CB 0.790 39.823 39.000 0.055 0.000 1.128 4 F HN -0.208 nan 8.300 nan 0.000 0.533 5 D N 7.486 127.528 120.400 -0.596 0.000 2.462 5 D HA 0.066 4.707 4.640 0.002 0.000 0.245 5 D C 0.730 176.572 176.300 -0.764 0.000 1.122 5 D CA -0.715 52.997 54.000 -0.480 0.000 0.864 5 D CB 0.422 41.015 40.800 -0.346 0.000 1.098 5 D HN 0.681 nan 8.370 nan 0.000 0.541 6 W N 3.663 124.672 121.300 -0.486 0.000 2.468 6 W HA -0.103 4.558 4.660 0.002 0.000 0.262 6 W C 0.342 176.759 176.519 -0.170 0.000 1.241 6 W CA 0.258 57.426 57.345 -0.294 0.000 1.232 6 W CB -0.546 28.929 29.460 0.025 0.000 1.124 6 W HN 0.440 nan 8.180 nan 0.000 0.597 7 Q N 0.450 119.653 119.800 -0.995 0.000 2.451 7 Q HA -0.062 4.279 4.340 0.002 0.000 0.206 7 Q C -0.213 175.577 176.000 -0.349 0.000 0.947 7 Q CA 0.910 56.205 55.803 -0.847 0.000 0.937 7 Q CB 0.027 28.178 28.738 -0.978 0.000 1.025 7 Q HN 0.098 nan 8.270 nan 0.000 0.511 8 D N -1.261 118.951 120.400 -0.313 0.000 3.250 8 D HA 0.132 4.773 4.640 0.002 0.000 0.252 8 D C -2.322 173.860 176.300 -0.197 0.000 1.342 8 D CA -1.406 52.495 54.000 -0.164 0.000 0.807 8 D CB 0.752 41.473 40.800 -0.131 0.000 1.449 8 D HN -0.223 nan 8.370 nan 0.000 0.610 9 P HA -0.148 nan 4.420 nan 0.000 0.217 9 P C 0.951 178.224 177.300 -0.044 0.000 1.162 9 P CA 0.806 63.782 63.100 -0.207 0.000 0.901 9 P CB 0.334 32.077 31.700 0.071 0.000 0.793 10 L N -1.670 119.548 121.223 -0.010 0.000 2.728 10 L HA 0.104 4.446 4.340 0.002 0.000 0.235 10 L C 0.041 176.975 176.870 0.107 0.000 1.197 10 L CA -0.139 54.675 54.840 -0.044 0.000 0.992 10 L CB -1.010 40.791 42.059 -0.430 0.000 1.263 10 L HN -0.246 nan 8.230 nan 0.000 0.484 11 V N 0.190 120.154 119.914 0.083 0.000 6.016 11 V HA -0.269 3.852 4.120 0.002 0.000 0.265 11 V C 1.711 177.885 176.094 0.133 0.000 0.621 11 V CA 0.780 63.125 62.300 0.075 0.000 0.592 11 V CB -1.866 29.985 31.823 0.046 0.000 0.298 11 V HN 0.441 nan 8.190 nan 0.000 0.615 12 L N 1.082 122.377 121.223 0.120 0.000 2.131 12 L HA -0.067 4.274 4.340 0.002 0.000 0.210 12 L C 2.196 179.069 176.870 0.005 0.000 1.092 12 L CA 2.644 57.477 54.840 -0.013 0.000 0.759 12 L CB -0.174 41.810 42.059 -0.125 0.000 0.903 12 L HN 0.640 nan 8.230 nan 0.000 0.435 13 E N 0.456 120.662 120.200 0.011 0.000 2.114 13 E HA -0.282 4.070 4.350 0.002 0.000 0.199 13 E C 1.890 178.498 176.600 0.014 0.000 1.008 13 E CA 1.971 58.375 56.400 0.007 0.000 0.810 13 E CB -0.196 29.500 29.700 -0.007 0.000 0.739 13 E HN 0.648 nan 8.360 nan 0.000 0.456 14 E N -0.718 119.495 120.200 0.022 0.000 2.511 14 E HA -0.085 4.266 4.350 0.002 0.000 0.196 14 E C 1.158 177.777 176.600 0.031 0.000 1.066 14 E CA 0.112 56.527 56.400 0.025 0.000 0.871 14 E CB 0.193 29.910 29.700 0.028 0.000 0.863 14 E HN 0.266 nan 8.360 nan 0.000 0.520 15 Q N -0.387 119.432 119.800 0.032 0.000 2.319 15 Q HA 0.178 4.519 4.340 0.002 0.000 0.209 15 Q C 0.524 176.543 176.000 0.033 0.000 0.884 15 Q CA 0.235 56.060 55.803 0.036 0.000 0.938 15 Q CB 0.829 29.587 28.738 0.034 0.000 1.098 15 Q HN 0.277 nan 8.270 nan 0.000 0.517 16 L N 1.378 122.616 121.223 0.025 0.000 2.360 16 L HA 0.360 4.701 4.340 0.002 0.000 0.271 16 L C 0.785 177.662 176.870 0.012 0.000 1.057 16 L CA -0.678 54.174 54.840 0.020 0.000 0.803 16 L CB 1.151 43.219 42.059 0.014 0.000 1.207 16 L HN -0.055 nan 8.230 nan 0.000 0.445 17 T N -3.466 111.092 114.554 0.007 0.000 2.849 17 T HA 0.120 4.471 4.350 0.002 0.000 0.284 17 T C 1.276 175.975 174.700 -0.001 0.000 1.004 17 T CA -0.082 62.020 62.100 0.003 0.000 1.021 17 T CB 1.258 70.126 68.868 -0.001 0.000 1.013 17 T HN 0.806 nan 8.240 nan 0.000 0.527 18 T N -0.908 113.645 114.554 -0.001 0.000 2.759 18 T HA -0.157 4.194 4.350 0.002 0.000 0.269 18 T C 1.304 176.000 174.700 -0.006 0.000 1.042 18 T CA 1.410 63.509 62.100 -0.003 0.000 1.140 18 T CB -0.598 68.269 68.868 -0.002 0.000 0.864 18 T HN 0.671 nan 8.240 nan 0.000 0.455 19 D N 1.577 121.971 120.400 -0.010 0.000 2.097 19 D HA -0.073 4.568 4.640 0.002 0.000 0.197 19 D C 2.235 178.523 176.300 -0.020 0.000 0.984 19 D CA 1.251 55.242 54.000 -0.016 0.000 0.826 19 D CB -0.198 40.590 40.800 -0.020 0.000 0.973 19 D HN 0.604 nan 8.370 nan 0.000 0.460 20 E N 0.566 120.752 120.200 -0.023 0.000 2.077 20 E HA -0.119 4.232 4.350 0.002 0.000 0.193 20 E C 2.397 178.983 176.600 -0.023 0.000 0.989 20 E CA 0.513 56.893 56.400 -0.034 0.000 0.800 20 E CB -0.026 29.652 29.700 -0.036 0.000 0.746 20 E HN 0.285 nan 8.360 nan 0.000 0.452 21 I N 0.593 121.157 120.570 -0.011 0.000 2.226 21 I HA -0.255 3.916 4.170 0.002 0.000 0.245 21 I C 2.412 178.533 176.117 0.006 0.000 1.100 21 I CA 0.540 61.840 61.300 -0.001 0.000 1.374 21 I CB -0.115 37.886 38.000 0.001 0.000 1.057 21 I HN 0.134 nan 8.210 nan 0.000 0.413 22 L N 0.887 122.111 121.223 0.003 0.000 2.017 22 L HA -0.189 4.152 4.340 0.002 0.000 0.208 22 L C 2.320 179.201 176.870 0.018 0.000 1.073 22 L CA 1.848 56.693 54.840 0.009 0.000 0.745 22 L CB -0.366 41.694 42.059 0.002 0.000 0.894 22 L HN 0.106 nan 8.230 nan 0.000 0.432 23 I N -0.958 119.615 120.570 0.004 0.000 2.127 23 I HA -0.334 3.837 4.170 0.002 0.000 0.241 23 I C 2.734 178.883 176.117 0.053 0.000 1.075 23 I CA 1.518 62.821 61.300 0.005 0.000 1.334 23 I CB -0.450 37.527 38.000 -0.039 0.000 1.040 23 I HN 0.299 nan 8.210 nan 0.000 0.405 24 R N 1.108 121.632 120.500 0.041 0.000 2.097 24 R HA -0.230 4.111 4.340 0.002 0.000 0.236 24 R C 1.944 178.311 176.300 0.113 0.000 1.135 24 R CA 2.445 58.593 56.100 0.080 0.000 0.934 24 R CB -0.355 29.966 30.300 0.035 0.000 0.846 24 R HN 0.318 nan 8.270 nan 0.000 0.431 25 D N -0.336 120.106 120.400 0.071 0.000 2.123 25 D HA -0.127 4.514 4.640 0.002 0.000 0.196 25 D C 1.869 178.220 176.300 0.086 0.000 0.992 25 D CA 1.901 55.939 54.000 0.063 0.000 0.833 25 D CB -0.583 40.240 40.800 0.038 0.000 0.954 25 D HN 0.335 nan 8.370 nan 0.000 0.455 26 T N 0.479 115.092 114.554 0.099 0.000 2.684 26 T HA -0.164 4.187 4.350 0.002 0.000 0.267 26 T C 1.827 176.649 174.700 0.203 0.000 1.036 26 T CA 0.772 62.943 62.100 0.118 0.000 1.148 26 T CB -0.579 68.347 68.868 0.095 0.000 0.863 26 T HN 0.190 nan 8.240 nan 0.000 0.436 27 F N 1.641 121.620 119.950 0.049 0.000 2.146 27 F HA -0.045 4.483 4.527 0.001 0.000 0.298 27 F C 2.766 178.647 175.800 0.135 0.000 1.096 27 F CA 0.958 59.014 58.000 0.094 0.000 1.275 27 F CB -0.014 39.020 39.000 0.056 0.000 1.008 27 F HN -0.076 nan 8.300 nan 0.000 0.480 28 R N -0.065 120.480 120.500 0.076 0.000 2.096 28 R HA -0.190 4.152 4.340 0.002 0.000 0.240 28 R C 1.953 178.217 176.300 -0.060 0.000 1.139 28 R CA 2.260 58.342 56.100 -0.030 0.000 0.952 28 R CB -0.757 29.559 30.300 0.027 0.000 0.854 28 R HN 0.224 nan 8.270 nan 0.000 0.436 29 T N 0.102 114.658 114.554 0.004 0.000 2.684 29 T HA -0.234 4.117 4.350 0.002 0.000 0.267 29 T C 1.403 176.087 174.700 -0.028 0.000 1.036 29 T CA 1.758 63.859 62.100 0.001 0.000 1.148 29 T CB -0.524 68.368 68.868 0.040 0.000 0.863 29 T HN 0.482 nan 8.240 nan 0.000 0.436 30 Y N 1.011 121.243 120.300 -0.113 0.000 2.145 30 Y HA -0.216 4.335 4.550 0.002 0.000 0.286 30 Y C 2.581 178.349 175.900 -0.220 0.000 1.145 30 Y CA 0.927 58.943 58.100 -0.140 0.000 1.148 30 Y CB -0.786 37.610 38.460 -0.106 0.000 0.981 30 Y HN 0.201 nan 8.280 nan 0.000 0.507 31 C N 0.876 119.871 119.300 -0.507 0.000 2.413 31 C HA -0.202 4.259 4.460 0.002 0.000 0.276 31 C C 2.625 177.406 174.990 -0.348 0.000 1.248 31 C CA 1.311 60.014 59.018 -0.526 0.000 1.742 31 C CB -0.998 26.491 27.740 -0.419 0.000 2.017 31 C HN 0.635 nan 8.230 nan 0.000 0.481 32 Q N 0.542 120.206 119.800 -0.228 0.000 2.123 32 Q HA -0.084 4.257 4.340 0.002 0.000 0.199 32 Q C 1.884 177.793 176.000 -0.151 0.000 0.966 32 Q CA 1.252 56.971 55.803 -0.140 0.000 0.845 32 Q CB -0.401 28.294 28.738 -0.072 0.000 0.907 32 Q HN 0.730 nan 8.270 nan 0.000 0.439 33 E N -0.121 119.968 120.200 -0.186 0.000 2.122 33 E HA -0.022 4.329 4.350 0.002 0.000 0.190 33 E C 1.907 178.379 176.600 -0.213 0.000 0.977 33 E CA 0.372 56.678 56.400 -0.157 0.000 0.820 33 E CB 0.357 29.993 29.700 -0.106 0.000 0.770 33 E HN 0.119 nan 8.360 nan 0.000 0.462 34 R N -0.201 120.067 120.500 -0.386 0.000 2.195 34 R HA 0.183 4.525 4.340 0.002 0.000 0.197 34 R C 2.220 178.290 176.300 -0.383 0.000 0.990 34 R CA 0.290 56.145 56.100 -0.409 0.000 1.048 34 R CB -0.012 29.946 30.300 -0.570 0.000 0.997 34 R HN 0.176 nan 8.270 nan 0.000 0.502 35 L N -0.024 120.943 121.223 -0.427 0.000 2.200 35 L HA 0.086 4.427 4.340 0.002 0.000 0.200 35 L C 2.361 179.204 176.870 -0.046 0.000 1.072 35 L CA 0.419 55.135 54.840 -0.207 0.000 0.787 35 L CB -0.356 41.594 42.059 -0.181 0.000 0.957 35 L HN -0.017 nan 8.230 nan 0.000 0.459 36 M N 0.608 120.149 119.600 -0.098 0.000 2.106 36 M HA -0.134 4.347 4.480 0.002 0.000 0.259 36 M C -0.302 175.970 176.300 -0.047 0.000 1.068 36 M CA 2.100 57.354 55.300 -0.078 0.000 1.100 36 M CB -1.916 30.631 32.600 -0.090 0.000 1.351 36 M HN 0.088 nan 8.290 nan 0.000 0.404 37 P HA -0.130 nan 4.420 nan 0.000 0.226 37 P C 0.795 178.080 177.300 -0.024 0.000 1.153 37 P CA 1.276 64.355 63.100 -0.037 0.000 0.777 37 P CB -0.324 31.340 31.700 -0.059 0.000 0.794 38 R N -1.551 118.933 120.500 -0.027 0.000 2.265 38 R HA 0.183 4.524 4.340 0.002 0.000 0.194 38 R C 2.121 178.474 176.300 0.089 0.000 0.931 38 R CA -0.205 55.887 56.100 -0.013 0.000 1.032 38 R CB -1.155 29.050 30.300 -0.158 0.000 0.980 38 R HN 0.001 nan 8.270 nan 0.000 0.497 39 I N 1.792 122.416 120.570 0.090 0.000 2.286 39 I HA -0.196 3.975 4.170 0.002 0.000 0.248 39 I C 1.886 178.023 176.117 0.034 0.000 1.115 39 I CA 0.881 62.199 61.300 0.031 0.000 1.392 39 I CB -0.211 37.735 38.000 -0.090 0.000 1.065 39 I HN 0.236 nan 8.210 nan 0.000 0.418 40 L N 0.193 121.466 121.223 0.083 0.000 1.971 40 L HA -0.231 4.110 4.340 0.002 0.000 0.215 40 L C 2.300 179.195 176.870 0.042 0.000 1.072 40 L CA 2.145 57.030 54.840 0.076 0.000 0.758 40 L CB -0.736 41.369 42.059 0.077 0.000 0.889 40 L HN 0.260 nan 8.230 nan 0.000 0.433 41 L N -1.087 120.170 121.223 0.056 0.000 2.156 41 L HA -0.062 4.279 4.340 0.002 0.000 0.208 41 L C 2.627 179.543 176.870 0.077 0.000 1.095 41 L CA 0.753 55.628 54.840 0.058 0.000 0.770 41 L CB -0.906 41.192 42.059 0.065 0.000 0.914 41 L HN 0.396 nan 8.230 nan 0.000 0.439 42 A N 0.994 123.885 122.820 0.119 0.000 1.865 42 A HA -0.295 4.027 4.320 0.002 0.000 0.217 42 A C 2.067 179.691 177.584 0.067 0.000 1.191 42 A CA 2.435 54.566 52.037 0.157 0.000 0.623 42 A CB -0.806 18.356 19.000 0.271 0.000 0.826 42 A HN 0.493 nan 8.150 nan 0.000 0.444 43 N N -0.821 117.887 118.700 0.012 0.000 2.188 43 N HA -0.153 4.588 4.740 0.002 0.000 0.184 43 N C 1.905 177.403 175.510 -0.021 0.000 1.018 43 N CA 1.521 54.551 53.050 -0.033 0.000 0.858 43 N CB -0.244 38.198 38.487 -0.075 0.000 0.989 43 N HN 0.491 nan 8.380 nan 0.000 0.426 44 R N -0.263 120.237 120.500 -0.001 0.000 2.092 44 R HA 0.072 4.413 4.340 0.002 0.000 0.231 44 R C 0.278 176.576 176.300 -0.004 0.000 1.119 44 R CA 1.242 57.344 56.100 0.003 0.000 0.970 44 R CB 0.021 30.329 30.300 0.014 0.000 0.864 44 R HN 0.328 nan 8.270 nan 0.000 0.440 45 N N 1.015 119.718 118.700 0.005 0.000 2.214 45 N HA 0.012 4.754 4.740 0.002 0.000 0.214 45 N C -0.934 174.570 175.510 -0.009 0.000 1.132 45 N CA 0.140 53.190 53.050 -0.001 0.000 0.856 45 N CB 0.864 39.359 38.487 0.013 0.000 1.020 45 N HN 0.195 nan 8.380 nan 0.000 0.509 46 E N 0.284 120.477 120.200 -0.013 0.000 2.230 46 E HA -0.149 4.202 4.350 0.002 0.000 0.206 46 E C -1.057 175.558 176.600 0.025 0.000 1.309 46 E CA 0.229 56.626 56.400 -0.005 0.000 0.697 46 E CB -1.278 28.401 29.700 -0.036 0.000 1.146 46 E HN 0.000 nan 8.360 nan 0.000 0.363 47 V N 1.969 121.910 119.914 0.045 0.000 2.409 47 V HA 0.455 4.576 4.120 0.002 0.000 0.291 47 V C -0.306 175.835 176.094 0.078 0.000 1.020 47 V CA -0.573 61.727 62.300 -0.001 0.000 0.848 47 V CB 1.214 32.979 31.823 -0.096 0.000 0.990 47 V HN 0.341 nan 8.190 nan 0.000 0.430 48 F N 4.514 124.420 119.950 -0.074 0.000 2.411 48 F HA 0.554 5.082 4.527 0.002 0.000 0.352 48 F C 0.287 176.034 175.800 -0.087 0.000 1.123 48 F CA -0.541 57.477 58.000 0.030 0.000 1.044 48 F CB 0.787 39.829 39.000 0.070 0.000 1.135 48 F HN 0.593 nan 8.300 nan 0.000 0.461 49 H N 5.734 124.462 119.070 -0.570 0.000 2.846 49 H HA 0.213 4.771 4.556 0.002 0.000 0.278 49 H C 1.193 176.027 175.328 -0.823 0.000 1.117 49 H CA -0.294 55.443 56.048 -0.518 0.000 1.406 49 H CB 0.623 30.207 29.762 -0.297 0.000 1.445 49 H HN 0.509 nan 8.280 nan 0.000 0.469 50 R N 2.734 122.944 120.500 -0.484 0.000 2.154 50 R HA -0.193 4.148 4.340 0.002 0.000 0.248 50 R C 0.774 176.951 176.300 -0.205 0.000 1.155 50 R CA 1.453 57.362 56.100 -0.318 0.000 0.979 50 R CB 0.116 30.354 30.300 -0.104 0.000 0.869 50 R HN 0.691 nan 8.270 nan 0.000 0.452 51 E N 0.222 120.336 120.200 -0.143 0.000 2.171 51 E HA -0.162 4.189 4.350 0.002 0.000 0.197 51 E C 2.002 178.553 176.600 -0.082 0.000 0.997 51 E CA 1.243 57.597 56.400 -0.077 0.000 0.810 51 E CB -0.375 29.298 29.700 -0.044 0.000 0.738 51 E HN 0.409 nan 8.360 nan 0.000 0.467 52 I N 0.515 120.990 120.570 -0.158 0.000 2.185 52 I HA -0.286 3.885 4.170 0.002 0.000 0.246 52 I C 1.818 177.928 176.117 -0.013 0.000 1.088 52 I CA 0.852 62.085 61.300 -0.111 0.000 1.347 52 I CB -0.303 37.531 38.000 -0.276 0.000 1.041 52 I HN 0.159 nan 8.210 nan 0.000 0.415 53 I N 0.098 120.664 120.570 -0.006 0.000 2.439 53 I HA -0.184 3.987 4.170 0.002 0.000 0.251 53 I C 2.613 178.737 176.117 0.012 0.000 1.139 53 I CA 1.348 62.678 61.300 0.050 0.000 1.438 53 I CB -1.113 36.944 38.000 0.095 0.000 1.085 53 I HN 0.173 nan 8.210 nan 0.000 0.427 54 S N 0.593 116.289 115.700 -0.006 0.000 2.355 54 S HA -0.151 4.320 4.470 0.002 0.000 0.222 54 S C 1.832 176.415 174.600 -0.028 0.000 1.031 54 S CA 1.063 59.256 58.200 -0.013 0.000 0.993 54 S CB -0.169 63.024 63.200 -0.012 0.000 0.859 54 S HN 0.482 nan 8.310 nan 0.000 0.453 55 E N 1.170 121.356 120.200 -0.024 0.000 2.058 55 E HA -0.121 4.230 4.350 0.002 0.000 0.194 55 E C 2.060 178.560 176.600 -0.166 0.000 0.997 55 E CA 1.239 57.607 56.400 -0.054 0.000 0.801 55 E CB -0.264 29.470 29.700 0.055 0.000 0.746 55 E HN 0.470 nan 8.360 nan 0.000 0.450 56 M N 0.200 119.723 119.600 -0.128 0.000 2.279 56 M HA -0.069 4.412 4.480 0.002 0.000 0.264 56 M C 2.351 178.583 176.300 -0.114 0.000 1.062 56 M CA 1.226 56.443 55.300 -0.139 0.000 1.099 56 M CB -0.268 32.334 32.600 0.002 0.000 1.394 56 M HN 0.201 nan 8.290 nan 0.000 0.426 57 G N 0.583 109.339 108.800 -0.074 0.000 2.402 57 G HA2 -0.176 3.785 3.960 0.002 0.000 0.216 57 G HA3 -0.176 3.785 3.960 0.002 0.000 0.216 57 G C 1.309 176.167 174.900 -0.070 0.000 1.162 57 G CA 0.547 45.611 45.100 -0.060 0.000 0.777 57 G HN 0.494 nan 8.290 nan 0.000 0.539 58 E N -0.058 120.098 120.200 -0.073 0.000 2.110 58 E HA -0.070 4.282 4.350 0.002 0.000 0.193 58 E C 2.252 178.802 176.600 -0.084 0.000 0.988 58 E CA 0.490 56.850 56.400 -0.066 0.000 0.804 58 E CB -0.135 29.530 29.700 -0.057 0.000 0.745 58 E HN 0.272 nan 8.360 nan 0.000 0.458 59 L N -0.338 120.810 121.223 -0.125 0.000 2.465 59 L HA 0.053 4.394 4.340 0.002 0.000 0.224 59 L C 1.496 178.294 176.870 -0.121 0.000 1.145 59 L CA 1.275 56.038 54.840 -0.128 0.000 0.834 59 L CB -0.521 41.428 42.059 -0.184 0.000 0.944 59 L HN 0.284 nan 8.230 nan 0.000 0.451 60 G N -1.170 107.560 108.800 -0.117 0.000 2.176 60 G HA2 -0.252 3.709 3.960 0.002 0.000 0.252 60 G HA3 -0.252 3.709 3.960 0.002 0.000 0.252 60 G C 0.863 175.669 174.900 -0.157 0.000 1.024 60 G CA 0.369 45.401 45.100 -0.115 0.000 0.755 60 G HN 0.202 nan 8.290 nan 0.000 0.507 61 V N -0.443 119.350 119.914 -0.202 0.000 3.235 61 V HA 0.209 4.330 4.120 0.002 0.000 0.259 61 V C 1.459 177.430 176.094 -0.205 0.000 1.133 61 V CA 0.507 62.635 62.300 -0.285 0.000 1.128 61 V CB -0.078 31.446 31.823 -0.499 0.000 0.757 61 V HN 0.334 nan 8.190 nan 0.000 0.469 62 L N 1.497 122.634 121.223 -0.144 0.000 2.410 62 L HA 0.485 4.826 4.340 0.002 0.000 0.273 62 L C 1.338 178.122 176.870 -0.144 0.000 1.144 62 L CA 0.931 55.704 54.840 -0.111 0.000 0.863 62 L CB -0.374 41.644 42.059 -0.068 0.000 1.140 62 L HN 0.378 nan 8.230 nan 0.000 0.463 63 G N 4.845 113.536 108.800 -0.181 0.000 2.371 63 G HA2 -0.212 3.749 3.960 0.002 0.000 0.299 63 G HA3 -0.212 3.749 3.960 0.002 0.000 0.299 63 G C -1.170 173.571 174.900 -0.265 0.000 1.014 63 G CA 0.136 45.090 45.100 -0.243 0.000 1.097 63 G HN 0.617 nan 8.290 nan 0.000 0.512 64 P HA -0.143 nan 4.420 nan 0.000 0.220 64 P C 1.846 179.007 177.300 -0.233 0.000 1.148 64 P CA 1.981 64.939 63.100 -0.236 0.000 0.803 64 P CB -0.157 31.419 31.700 -0.208 0.000 0.782 65 T N -3.374 110.999 114.554 -0.301 0.000 3.088 65 T HA 0.120 4.471 4.350 0.002 0.000 0.259 65 T C 1.075 175.628 174.700 -0.246 0.000 1.122 65 T CA -0.123 61.834 62.100 -0.238 0.000 1.095 65 T CB -0.788 67.934 68.868 -0.244 0.000 0.930 65 T HN -0.022 nan 8.240 nan 0.000 0.508 66 I N 1.935 122.305 120.570 -0.334 0.000 2.588 66 I HA 0.174 4.345 4.170 0.002 0.000 0.283 66 I C 0.314 176.265 176.117 -0.277 0.000 1.119 66 I CA -0.293 60.707 61.300 -0.499 0.000 1.419 66 I CB 0.727 38.343 38.000 -0.640 0.000 1.394 66 I HN 0.005 nan 8.210 nan 0.000 0.562 67 K N 5.093 125.379 120.400 -0.190 0.000 2.253 67 K HA 0.578 4.899 4.320 0.002 0.000 0.277 67 K C 0.297 176.910 176.600 0.022 0.000 1.053 67 K CA -0.215 56.051 56.287 -0.034 0.000 0.892 67 K CB 1.367 33.890 32.500 0.038 0.000 1.102 67 K HN 0.916 nan 8.250 nan 0.000 0.469 68 G N 1.701 110.472 108.800 -0.049 0.000 2.660 68 G HA2 -0.293 3.668 3.960 0.002 0.000 0.247 68 G HA3 -0.293 3.668 3.960 0.002 0.000 0.247 68 G C -0.461 174.414 174.900 -0.043 0.000 1.328 68 G CA -0.459 44.552 45.100 -0.148 0.000 0.884 68 G HN 0.650 nan 8.290 nan 0.000 0.531 69 Y N -1.284 119.008 120.300 -0.014 0.000 4.324 69 Y HA -0.092 4.459 4.550 0.002 0.000 0.224 69 Y C 2.395 178.272 175.900 -0.038 0.000 1.113 69 Y CA 2.535 60.625 58.100 -0.016 0.000 1.887 69 Y CB -1.657 36.803 38.460 -0.000 0.000 1.602 69 Y HN 2.729 nan 8.280 nan 0.000 0.654 70 G N -2.422 106.396 108.800 0.030 0.000 2.141 70 G HA2 -0.288 3.673 3.960 0.002 0.000 0.242 70 G HA3 -0.288 3.673 3.960 0.002 0.000 0.242 70 G C 0.149 175.037 174.900 -0.020 0.000 0.982 70 G CA -0.260 44.841 45.100 0.002 0.000 0.662 70 G HN 0.626 nan 8.290 nan 0.000 0.527 71 C N 0.094 119.377 119.300 -0.028 0.000 2.364 71 C HA 0.757 5.218 4.460 0.002 0.000 0.356 71 C C 2.299 177.238 174.990 -0.086 0.000 1.201 71 C CA 0.228 59.202 59.018 -0.073 0.000 2.227 71 C CB 1.098 28.773 27.740 -0.108 0.000 2.387 71 C HN 0.898 nan 8.230 nan 0.000 0.546 72 A N 1.523 124.281 122.820 -0.103 0.000 1.940 72 A HA 0.258 4.579 4.320 0.002 0.000 0.219 72 A C 1.824 179.352 177.584 -0.092 0.000 1.176 72 A CA 1.766 53.745 52.037 -0.097 0.000 0.631 72 A CB -1.183 17.751 19.000 -0.111 0.000 0.814 72 A HN 2.322 nan 8.150 nan 0.000 0.446 73 G N -0.920 107.814 108.800 -0.111 0.000 2.272 73 G HA2 -0.053 3.908 3.960 0.002 0.000 0.280 73 G HA3 -0.053 3.908 3.960 0.002 0.000 0.280 73 G C 0.312 175.161 174.900 -0.084 0.000 1.067 73 G CA 0.711 45.752 45.100 -0.098 0.000 0.902 73 G HN 1.730 nan 8.290 nan 0.000 0.500 74 V N -2.151 117.705 119.914 -0.096 0.000 3.369 74 V HA 0.924 5.045 4.120 0.002 0.000 0.309 74 V C 1.169 177.221 176.094 -0.070 0.000 1.069 74 V CA 0.048 62.301 62.300 -0.078 0.000 1.042 74 V CB 1.298 33.071 31.823 -0.083 0.000 1.192 74 V HN 1.519 nan 8.190 nan 0.000 0.447 75 S N 0.339 116.008 115.700 -0.053 0.000 2.624 75 S HA 0.206 4.677 4.470 0.002 0.000 0.263 75 S C 1.092 175.677 174.600 -0.026 0.000 1.287 75 S CA 0.295 58.471 58.200 -0.039 0.000 0.990 75 S CB 0.880 64.065 63.200 -0.025 0.000 0.950 75 S HN 0.892 nan 8.310 nan 0.000 0.561 76 S N 0.421 116.109 115.700 -0.020 0.000 2.383 76 S HA -0.077 4.395 4.470 0.002 0.000 0.227 76 S C 1.883 176.541 174.600 0.097 0.000 1.026 76 S CA 0.991 59.198 58.200 0.012 0.000 0.981 76 S CB -0.595 62.508 63.200 -0.163 0.000 0.818 76 S HN 0.558 nan 8.310 nan 0.000 0.472 77 V N 2.045 121.977 119.914 0.029 0.000 2.407 77 V HA -0.199 3.922 4.120 0.002 0.000 0.248 77 V C 2.634 178.537 176.094 -0.319 0.000 1.055 77 V CA 1.655 63.888 62.300 -0.112 0.000 1.049 77 V CB -1.172 30.653 31.823 0.002 0.000 0.662 77 V HN 0.540 nan 8.190 nan 0.000 0.455 78 A N -1.063 121.663 122.820 -0.156 0.000 1.902 78 A HA -0.279 4.042 4.320 0.002 0.000 0.217 78 A C 2.190 179.681 177.584 -0.156 0.000 1.181 78 A CA 2.069 54.014 52.037 -0.155 0.000 0.623 78 A CB -0.811 18.135 19.000 -0.089 0.000 0.818 78 A HN 0.689 nan 8.150 nan 0.000 0.443 79 Y N 0.412 120.572 120.300 -0.234 0.000 2.181 79 Y HA -0.134 4.417 4.550 0.001 0.000 0.288 79 Y C 2.448 178.159 175.900 -0.315 0.000 1.146 79 Y CA 1.128 59.108 58.100 -0.201 0.000 1.164 79 Y CB -0.406 38.008 38.460 -0.076 0.000 0.982 79 Y HN 0.313 nan 8.280 nan 0.000 0.515 80 G N 0.652 109.016 108.800 -0.726 0.000 2.418 80 G HA2 -0.256 3.705 3.960 0.002 0.000 0.217 80 G HA3 -0.256 3.705 3.960 0.002 0.000 0.217 80 G C 1.571 175.828 174.900 -1.073 0.000 1.158 80 G CA 1.155 45.334 45.100 -1.535 0.000 0.771 80 G HN 0.437 nan 8.290 nan 0.000 0.545 81 L N -0.135 120.543 121.223 -0.909 0.000 2.083 81 L HA -0.033 4.308 4.340 0.002 0.000 0.209 81 L C 2.911 179.694 176.870 -0.145 0.000 1.083 81 L CA 0.551 55.142 54.840 -0.415 0.000 0.752 81 L CB -0.366 41.520 42.059 -0.288 0.000 0.899 81 L HN 0.200 nan 8.230 nan 0.000 0.433 82 L N -0.565 120.564 121.223 -0.156 0.000 2.056 82 L HA -0.180 4.161 4.340 0.002 0.000 0.207 82 L C 2.892 179.820 176.870 0.097 0.000 1.078 82 L CA 1.154 55.981 54.840 -0.020 0.000 0.749 82 L CB -0.714 41.218 42.059 -0.212 0.000 0.901 82 L HN 0.228 nan 8.230 nan 0.000 0.433 83 A N 0.131 122.900 122.820 -0.085 0.000 1.902 83 A HA -0.261 4.060 4.320 0.002 0.000 0.217 83 A C 2.414 180.037 177.584 0.065 0.000 1.181 83 A CA 1.899 53.913 52.037 -0.039 0.000 0.623 83 A CB -0.599 18.259 19.000 -0.237 0.000 0.818 83 A HN 0.361 nan 8.150 nan 0.000 0.443 84 R N -0.510 120.028 120.500 0.065 0.000 2.081 84 R HA -0.148 4.194 4.340 0.002 0.000 0.235 84 R C 1.810 178.180 176.300 0.116 0.000 1.131 84 R CA 1.661 57.833 56.100 0.120 0.000 0.960 84 R CB -0.163 30.247 30.300 0.183 0.000 0.856 84 R HN 0.433 nan 8.270 nan 0.000 0.436 85 E N 0.653 120.940 120.200 0.145 0.000 2.152 85 E HA -0.166 4.185 4.350 0.002 0.000 0.192 85 E C 2.001 178.658 176.600 0.094 0.000 0.983 85 E CA 0.689 57.163 56.400 0.123 0.000 0.818 85 E CB -0.155 29.648 29.700 0.171 0.000 0.758 85 E HN 0.416 nan 8.360 nan 0.000 0.467 86 L N 0.533 121.877 121.223 0.202 0.000 2.044 86 L HA -0.149 4.192 4.340 0.002 0.000 0.205 86 L C 2.402 179.362 176.870 0.150 0.000 1.075 86 L CA 1.232 56.193 54.840 0.202 0.000 0.747 86 L CB -0.043 42.222 42.059 0.344 0.000 0.903 86 L HN 0.090 nan 8.230 nan 0.000 0.435 87 E N -0.260 120.020 120.200 0.132 0.000 2.274 87 E HA -0.246 4.106 4.350 0.002 0.000 0.194 87 E C 2.202 178.859 176.600 0.095 0.000 0.996 87 E CA 0.399 56.863 56.400 0.106 0.000 0.840 87 E CB 0.099 29.858 29.700 0.097 0.000 0.772 87 E HN 0.213 nan 8.360 nan 0.000 0.491 88 R N -0.213 120.331 120.500 0.072 0.000 2.159 88 R HA -0.131 4.210 4.340 0.002 0.000 0.237 88 R C 1.615 177.905 176.300 -0.015 0.000 1.131 88 R CA 1.176 57.307 56.100 0.051 0.000 0.982 88 R CB 0.130 30.468 30.300 0.064 0.000 0.868 88 R HN 0.120 nan 8.270 nan 0.000 0.453 89 V N -0.514 119.391 119.914 -0.016 0.000 2.326 89 V HA 0.031 4.152 4.120 0.002 0.000 0.238 89 V C 0.696 176.681 176.094 -0.183 0.000 1.038 89 V CA 1.273 63.510 62.300 -0.105 0.000 1.032 89 V CB 0.026 31.845 31.823 -0.007 0.000 0.675 89 V HN 0.351 nan 8.190 nan 0.000 0.467 90 D N -1.916 118.418 120.400 -0.110 0.000 2.787 90 D HA 0.129 4.770 4.640 0.002 0.000 0.215 90 D C 0.315 176.561 176.300 -0.091 0.000 1.246 90 D CA 0.014 53.861 54.000 -0.256 0.000 0.798 90 D CB 2.177 42.656 40.800 -0.535 0.000 1.649 90 D HN -0.016 nan 8.370 nan 0.000 0.507 91 S N 1.514 117.163 115.700 -0.085 0.000 2.382 91 S HA -0.077 4.394 4.470 0.002 0.000 0.228 91 S C 1.834 176.458 174.600 0.041 0.000 1.027 91 S CA 1.413 59.619 58.200 0.010 0.000 0.991 91 S CB -0.069 63.126 63.200 -0.009 0.000 0.823 91 S HN 0.663 nan 8.310 nan 0.000 0.469 92 G N 0.142 108.922 108.800 -0.034 0.000 2.446 92 G HA2 -0.206 3.755 3.960 0.002 0.000 0.217 92 G HA3 -0.206 3.755 3.960 0.002 0.000 0.217 92 G C 1.155 176.153 174.900 0.162 0.000 1.168 92 G CA 0.627 45.735 45.100 0.014 0.000 0.771 92 G HN 0.571 nan 8.290 nan 0.000 0.551 93 Y N -0.046 120.306 120.300 0.085 0.000 2.181 93 Y HA -0.080 4.471 4.550 0.002 0.000 0.288 93 Y C 3.158 179.144 175.900 0.142 0.000 1.146 93 Y CA 0.814 59.009 58.100 0.157 0.000 1.164 93 Y CB -0.026 38.526 38.460 0.153 0.000 0.982 93 Y HN 0.051 nan 8.280 nan 0.000 0.515 94 R N 0.702 121.372 120.500 0.284 0.000 2.115 94 R HA -0.119 4.222 4.340 0.002 0.000 0.230 94 R C 2.026 178.423 176.300 0.161 0.000 1.111 94 R CA 1.312 57.538 56.100 0.210 0.000 0.976 94 R CB -0.413 29.985 30.300 0.163 0.000 0.870 94 R HN 0.214 nan 8.270 nan 0.000 0.445 95 S N 0.636 116.426 115.700 0.151 0.000 2.356 95 S HA -0.119 4.352 4.470 0.002 0.000 0.223 95 S C 2.024 176.653 174.600 0.048 0.000 1.032 95 S CA 1.285 59.549 58.200 0.107 0.000 1.005 95 S CB -0.249 63.037 63.200 0.143 0.000 0.867 95 S HN 0.537 nan 8.310 nan 0.000 0.449 96 A N 1.431 124.278 122.820 0.046 0.000 1.940 96 A HA -0.074 4.247 4.320 0.002 0.000 0.219 96 A C 2.099 179.728 177.584 0.075 0.000 1.176 96 A CA 1.620 53.661 52.037 0.007 0.000 0.631 96 A CB -0.565 18.435 19.000 0.001 0.000 0.814 96 A HN 0.515 nan 8.150 nan 0.000 0.446 97 M N -0.664 119.011 119.600 0.125 0.000 2.200 97 M HA -0.083 4.399 4.480 0.002 0.000 0.265 97 M C 2.098 178.458 176.300 0.101 0.000 1.066 97 M CA 1.697 57.071 55.300 0.123 0.000 1.127 97 M CB -0.201 32.501 32.600 0.169 0.000 1.379 97 M HN 0.398 nan 8.290 nan 0.000 0.420 98 S N 0.287 116.043 115.700 0.093 0.000 2.356 98 S HA -0.131 4.340 4.470 0.002 0.000 0.223 98 S C 1.822 176.423 174.600 0.003 0.000 1.032 98 S CA 1.489 59.736 58.200 0.077 0.000 1.005 98 S CB -0.416 62.799 63.200 0.024 0.000 0.867 98 S HN 0.396 nan 8.310 nan 0.000 0.449 99 V N 1.616 121.514 119.914 -0.026 0.000 2.233 99 V HA -0.248 3.873 4.120 0.002 0.000 0.247 99 V C 2.579 178.666 176.094 -0.011 0.000 1.050 99 V CA 2.233 64.507 62.300 -0.044 0.000 1.010 99 V CB -0.822 30.987 31.823 -0.024 0.000 0.637 99 V HN 0.402 nan 8.190 nan 0.000 0.444 100 Q N 0.168 119.972 119.800 0.007 0.000 2.077 100 Q HA -0.197 4.144 4.340 0.002 0.000 0.206 100 Q C 2.309 178.302 176.000 -0.013 0.000 0.989 100 Q CA 2.664 58.471 55.803 0.006 0.000 0.853 100 Q CB -0.365 28.385 28.738 0.020 0.000 0.907 100 Q HN 0.645 nan 8.270 nan 0.000 0.418 101 S N -0.876 114.809 115.700 -0.024 0.000 2.336 101 S HA -0.024 4.447 4.470 0.002 0.000 0.216 101 S C 2.005 176.553 174.600 -0.087 0.000 1.032 101 S CA 1.166 59.315 58.200 -0.085 0.000 0.973 101 S CB -0.216 62.905 63.200 -0.131 0.000 0.888 101 S HN 0.361 nan 8.310 nan 0.000 0.455 102 S N 0.959 116.620 115.700 -0.065 0.000 2.470 102 S HA 0.295 4.766 4.470 0.002 0.000 0.222 102 S C 1.511 176.060 174.600 -0.085 0.000 1.024 102 S CA 0.330 58.476 58.200 -0.090 0.000 0.931 102 S CB -0.023 63.127 63.200 -0.082 0.000 0.791 102 S HN 0.292 nan 8.310 nan 0.000 0.513 103 L N 0.246 121.404 121.223 -0.109 0.000 2.590 103 L HA 0.255 4.596 4.340 0.002 0.000 0.227 103 L C 1.366 178.346 176.870 0.184 0.000 1.099 103 L CA 0.172 54.912 54.840 -0.168 0.000 0.872 103 L CB 0.107 41.855 42.059 -0.519 0.000 1.088 103 L HN 0.156 nan 8.230 nan 0.000 0.479 104 V N -1.195 118.790 119.914 0.118 0.000 2.950 104 V HA 0.038 4.160 4.120 0.002 0.000 0.231 104 V C 2.064 178.199 176.094 0.070 0.000 1.205 104 V CA 0.559 62.931 62.300 0.120 0.000 1.239 104 V CB 0.234 32.087 31.823 0.051 0.000 1.050 104 V HN 0.163 nan 8.190 nan 0.000 0.498 105 M N -0.056 119.560 119.600 0.026 0.000 2.132 105 M HA -0.143 4.338 4.480 0.002 0.000 0.263 105 M C 2.305 178.605 176.300 0.001 0.000 1.065 105 M CA 1.943 57.235 55.300 -0.012 0.000 1.122 105 M CB -0.679 31.883 32.600 -0.063 0.000 1.365 105 M HN 0.480 nan 8.290 nan 0.000 0.411 106 H N 1.119 120.151 119.070 -0.063 0.000 2.290 106 H HA -0.094 4.463 4.556 0.002 0.000 0.298 106 H C -0.901 174.395 175.328 -0.055 0.000 1.087 106 H CA 2.119 58.133 56.048 -0.056 0.000 1.291 106 H CB -1.190 28.521 29.762 -0.085 0.000 1.369 106 H HN 0.153 nan 8.280 nan 0.000 0.492 107 P HA -0.126 nan 4.420 nan 0.000 0.216 107 P C 2.004 179.258 177.300 -0.077 0.000 1.153 107 P CA 1.230 64.336 63.100 0.009 0.000 0.848 107 P CB -0.164 31.817 31.700 0.467 0.000 0.787 108 I N -1.875 118.687 120.570 -0.013 0.000 2.361 108 I HA -0.248 3.923 4.170 0.002 0.000 0.251 108 I C 2.723 178.789 176.117 -0.086 0.000 1.133 108 I CA 1.403 62.685 61.300 -0.029 0.000 1.413 108 I CB -0.623 37.370 38.000 -0.013 0.000 1.073 108 I HN -0.107 nan 8.210 nan 0.000 0.424 109 Y N 1.309 121.436 120.300 -0.288 0.000 2.243 109 Y HA -0.091 4.460 4.550 0.002 0.000 0.293 109 Y C 2.405 178.091 175.900 -0.358 0.000 1.124 109 Y CA 1.356 59.256 58.100 -0.333 0.000 1.159 109 Y CB -0.149 38.115 38.460 -0.327 0.000 1.008 109 Y HN 0.066 nan 8.280 nan 0.000 0.527 110 A N -1.572 120.896 122.820 -0.587 0.000 1.984 110 A HA 0.022 4.343 4.320 0.002 0.000 0.214 110 A C 1.380 178.690 177.584 -0.457 0.000 1.173 110 A CA 1.024 52.622 52.037 -0.732 0.000 0.673 110 A CB -0.771 17.568 19.000 -1.102 0.000 0.830 110 A HN 0.624 nan 8.150 nan 0.000 0.453 111 Y N -0.699 119.546 120.300 -0.091 0.000 2.481 111 Y HA 0.345 4.896 4.550 0.002 0.000 0.247 111 Y C 1.576 177.441 175.900 -0.059 0.000 1.151 111 Y CA -0.535 57.541 58.100 -0.040 0.000 1.238 111 Y CB 0.277 38.765 38.460 0.046 0.000 1.179 111 Y HN 0.312 nan 8.280 nan 0.000 0.524 112 G N 0.885 109.693 108.800 0.012 0.000 2.562 112 G HA2 0.343 4.304 3.960 0.002 0.000 0.275 112 G HA3 0.343 4.304 3.960 0.002 0.000 0.275 112 G C -0.079 174.806 174.900 -0.025 0.000 1.196 112 G CA -0.401 44.695 45.100 -0.007 0.000 0.908 112 G HN 0.183 nan 8.290 nan 0.000 0.524 113 S N -0.972 114.722 115.700 -0.009 0.000 2.652 113 S HA 0.212 4.683 4.470 0.002 0.000 0.270 113 S C 1.111 175.704 174.600 -0.013 0.000 1.243 113 S CA 0.026 58.221 58.200 -0.007 0.000 0.999 113 S CB 1.788 64.992 63.200 0.007 0.000 0.973 113 S HN 0.628 nan 8.310 nan 0.000 0.544 114 E N 0.599 120.799 120.200 -0.001 0.000 2.153 114 E HA -0.194 4.157 4.350 0.002 0.000 0.194 114 E C 1.811 178.425 176.600 0.023 0.000 0.988 114 E CA 1.812 58.226 56.400 0.023 0.000 0.811 114 E CB -0.312 29.413 29.700 0.041 0.000 0.746 114 E HN 0.821 nan 8.360 nan 0.000 0.466 115 E N 0.007 120.214 120.200 0.011 0.000 2.051 115 E HA -0.270 4.081 4.350 0.002 0.000 0.192 115 E C 2.011 178.596 176.600 -0.026 0.000 0.991 115 E CA 1.413 57.811 56.400 -0.003 0.000 0.799 115 E CB -0.064 29.635 29.700 -0.001 0.000 0.748 115 E HN 0.446 nan 8.360 nan 0.000 0.449 116 Q N -0.037 119.768 119.800 0.009 0.000 2.084 116 Q HA -0.140 4.201 4.340 0.002 0.000 0.202 116 Q C 2.411 178.435 176.000 0.039 0.000 0.978 116 Q CA 1.248 57.096 55.803 0.076 0.000 0.844 116 Q CB -0.108 28.716 28.738 0.144 0.000 0.898 116 Q HN 0.199 nan 8.270 nan 0.000 0.426 117 R N 0.375 120.842 120.500 -0.056 0.000 2.070 117 R HA -0.140 4.201 4.340 0.002 0.000 0.232 117 R C 2.392 178.591 176.300 -0.169 0.000 1.138 117 R CA 1.281 57.240 56.100 -0.235 0.000 0.936 117 R CB -0.220 29.808 30.300 -0.454 0.000 0.839 117 R HN 0.293 nan 8.270 nan 0.000 0.429 118 Q N 0.682 120.481 119.800 -0.003 0.000 2.133 118 Q HA -0.235 4.106 4.340 0.002 0.000 0.208 118 Q C 2.003 177.991 176.000 -0.020 0.000 0.991 118 Q CA 1.577 57.435 55.803 0.092 0.000 0.867 118 Q CB -0.218 28.566 28.738 0.077 0.000 0.911 118 Q HN 0.326 nan 8.270 nan 0.000 0.417 119 K N -0.695 119.621 120.400 -0.141 0.000 2.116 119 K HA -0.118 4.203 4.320 0.002 0.000 0.203 119 K C 1.546 177.912 176.600 -0.391 0.000 1.052 119 K CA 0.973 57.063 56.287 -0.329 0.000 0.952 119 K CB 0.129 32.293 32.500 -0.560 0.000 0.729 119 K HN 0.102 nan 8.250 nan 0.000 0.446 120 Y N 0.380 120.665 120.300 -0.025 0.000 2.464 120 Y HA 0.117 4.668 4.550 0.002 0.000 0.288 120 Y C 1.922 177.799 175.900 -0.039 0.000 1.133 120 Y CA 0.079 58.163 58.100 -0.027 0.000 1.223 120 Y CB -0.215 38.227 38.460 -0.031 0.000 1.187 120 Y HN -0.118 nan 8.280 nan 0.000 0.539 121 L N 0.371 121.632 121.223 0.063 0.000 1.997 121 L HA -0.216 4.125 4.340 0.002 0.000 0.216 121 L C -0.480 176.416 176.870 0.043 0.000 1.074 121 L CA 1.809 56.647 54.840 -0.003 0.000 0.763 121 L CB -1.840 40.120 42.059 -0.166 0.000 0.890 121 L HN 0.166 nan 8.230 nan 0.000 0.434 122 P HA -0.199 nan 4.420 nan 0.000 0.216 122 P C 1.495 178.819 177.300 0.041 0.000 1.153 122 P CA 1.394 64.533 63.100 0.065 0.000 0.858 122 P CB 0.004 31.745 31.700 0.068 0.000 0.789 123 Q N -1.098 118.731 119.800 0.048 0.000 2.123 123 Q HA -0.046 4.295 4.340 0.002 0.000 0.199 123 Q C 2.170 178.197 176.000 0.046 0.000 0.966 123 Q CA 0.994 56.826 55.803 0.049 0.000 0.845 123 Q CB -0.564 28.217 28.738 0.072 0.000 0.907 123 Q HN 0.290 nan 8.270 nan 0.000 0.439 124 L N 0.180 121.434 121.223 0.052 0.000 2.056 124 L HA -0.125 4.217 4.340 0.002 0.000 0.207 124 L C 2.511 179.383 176.870 0.003 0.000 1.078 124 L CA 0.869 55.726 54.840 0.029 0.000 0.749 124 L CB -0.552 41.522 42.059 0.024 0.000 0.901 124 L HN 0.194 nan 8.230 nan 0.000 0.433 125 A N 0.164 122.982 122.820 -0.003 0.000 1.933 125 A HA -0.198 4.123 4.320 0.002 0.000 0.218 125 A C 2.179 179.748 177.584 -0.024 0.000 1.175 125 A CA 1.558 53.580 52.037 -0.024 0.000 0.628 125 A CB -0.293 18.696 19.000 -0.018 0.000 0.814 125 A HN 0.335 nan 8.150 nan 0.000 0.444 126 K N -1.438 118.957 120.400 -0.009 0.000 2.444 126 K HA 0.228 4.549 4.320 0.002 0.000 0.193 126 K C 1.014 177.609 176.600 -0.008 0.000 1.024 126 K CA 0.440 56.719 56.287 -0.013 0.000 1.077 126 K CB -0.025 32.472 32.500 -0.005 0.000 0.833 126 K HN 0.648 nan 8.250 nan 0.000 0.517 127 G N 1.825 110.624 108.800 -0.001 0.000 2.148 127 G HA2 -0.322 3.640 3.960 0.002 0.000 0.254 127 G HA3 -0.322 3.640 3.960 0.002 0.000 0.254 127 G C 0.581 175.490 174.900 0.016 0.000 0.981 127 G CA 0.605 45.710 45.100 0.008 0.000 0.670 127 G HN 0.456 nan 8.290 nan 0.000 0.528 128 E N -0.805 119.406 120.200 0.019 0.000 2.150 128 E HA 0.121 4.472 4.350 0.002 0.000 0.193 128 E C 1.069 177.690 176.600 0.035 0.000 0.985 128 E CA 0.557 56.972 56.400 0.025 0.000 0.814 128 E CB 0.099 29.815 29.700 0.027 0.000 0.752 128 E HN 0.563 nan 8.360 nan 0.000 0.466 129 L N 1.439 122.686 121.223 0.040 0.000 2.346 129 L HA 0.386 4.728 4.340 0.002 0.000 0.276 129 L C -0.638 176.245 176.870 0.021 0.000 1.006 129 L CA -0.611 54.254 54.840 0.041 0.000 0.817 129 L CB 2.057 44.157 42.059 0.068 0.000 1.272 129 L HN 0.048 nan 8.230 nan 0.000 0.421 130 L N 2.457 123.683 121.223 0.005 0.000 2.282 130 L HA 0.651 4.992 4.340 0.002 0.000 0.288 130 L C 0.133 176.954 176.870 -0.081 0.000 1.033 130 L CA -0.081 54.755 54.840 -0.006 0.000 0.807 130 L CB 1.477 43.551 42.059 0.025 0.000 1.209 130 L HN 0.723 nan 8.230 nan 0.000 0.423 131 G N 3.058 111.812 108.800 -0.076 0.000 2.537 131 G HA2 0.644 4.605 3.960 0.002 0.000 0.323 131 G HA3 0.644 4.605 3.960 0.002 0.000 0.323 131 G C -0.978 173.846 174.900 -0.126 0.000 1.207 131 G CA -0.430 44.592 45.100 -0.131 0.000 0.976 131 G HN 0.862 nan 8.290 nan 0.000 0.487 132 C N -1.828 117.387 119.300 -0.140 0.000 3.241 132 C HA 0.833 5.294 4.460 0.002 0.000 0.312 132 C C -1.161 173.912 174.990 0.138 0.000 1.350 132 C CA -1.466 57.532 59.018 -0.034 0.000 1.415 132 C CB 0.899 28.556 27.740 -0.138 0.000 1.770 132 C HN 0.696 nan 8.230 nan 0.000 0.466 133 F N 1.647 121.625 119.950 0.046 0.000 2.403 133 F HA 0.645 5.173 4.527 0.002 0.000 0.355 133 F C 0.439 176.352 175.800 0.188 0.000 1.119 133 F CA -0.031 58.056 58.000 0.144 0.000 1.007 133 F CB 1.206 40.296 39.000 0.150 0.000 1.194 133 F HN 1.077 nan 8.300 nan 0.000 0.443 134 G N 6.730 115.513 108.800 -0.028 0.000 2.607 134 G HA2 0.416 4.377 3.960 0.002 0.000 0.332 134 G HA3 0.416 4.377 3.960 0.002 0.000 0.332 134 G C -0.372 174.531 174.900 0.005 0.000 1.046 134 G CA -0.239 44.880 45.100 0.033 0.000 1.099 134 G HN 0.745 nan 8.290 nan 0.000 0.451 135 L N 2.266 123.523 121.223 0.057 0.000 2.638 135 L HA 0.409 4.750 4.340 0.002 0.000 0.195 135 L C 1.359 178.303 176.870 0.123 0.000 1.065 135 L CA 0.825 55.716 54.840 0.084 0.000 0.859 135 L CB -0.012 42.087 42.059 0.067 0.000 1.269 135 L HN 0.280 nan 8.230 nan 0.000 0.484 136 T N 1.878 116.531 114.554 0.165 0.000 2.930 136 T HA 0.267 4.618 4.350 0.002 0.000 0.306 136 T C -0.305 174.484 174.700 0.147 0.000 1.045 136 T CA 0.078 62.277 62.100 0.165 0.000 1.134 136 T CB 0.420 69.418 68.868 0.217 0.000 0.961 136 T HN 0.274 nan 8.240 nan 0.000 0.545 137 E N 2.485 122.762 120.200 0.129 0.000 2.392 137 E HA 0.252 4.603 4.350 0.002 0.000 0.269 137 E C -1.918 174.751 176.600 0.115 0.000 0.924 137 E CA -2.294 54.167 56.400 0.102 0.000 0.784 137 E CB 1.636 31.378 29.700 0.070 0.000 1.292 137 E HN 0.188 nan 8.360 nan 0.000 0.447 138 P HA -0.151 nan 4.420 nan 0.000 0.217 138 P C 0.046 177.402 177.300 0.093 0.000 1.151 138 P CA 1.537 64.694 63.100 0.094 0.000 0.849 138 P CB 0.153 31.885 31.700 0.054 0.000 0.787 139 N N -2.416 116.327 118.700 0.072 0.000 2.204 139 N HA 0.126 4.867 4.740 0.002 0.000 0.219 139 N C -0.424 175.122 175.510 0.060 0.000 1.151 139 N CA 0.013 53.100 53.050 0.062 0.000 0.867 139 N CB 0.498 39.013 38.487 0.046 0.000 1.043 139 N HN -0.130 nan 8.380 nan 0.000 0.516 140 S N -0.488 115.255 115.700 0.073 0.000 2.620 140 S HA 0.623 5.094 4.470 0.002 0.000 0.244 140 S C 0.256 174.907 174.600 0.085 0.000 1.192 140 S CA -0.711 57.528 58.200 0.065 0.000 1.148 140 S CB 0.261 63.493 63.200 0.055 0.000 1.106 140 S HN 0.323 nan 8.310 nan 0.000 0.474 141 G N 1.903 110.751 108.800 0.080 0.000 2.446 141 G HA2 0.151 4.112 3.960 0.002 0.000 0.200 141 G HA3 0.151 4.112 3.960 0.002 0.000 0.200 141 G C 1.082 176.024 174.900 0.071 0.000 1.707 141 G CA 0.169 45.324 45.100 0.091 0.000 0.697 141 G HN 0.587 nan 8.290 nan 0.000 0.675 142 S N 0.482 116.218 115.700 0.060 0.000 2.447 142 S HA 0.032 4.503 4.470 0.002 0.000 0.233 142 S C 0.325 174.938 174.600 0.023 0.000 1.006 142 S CA 0.938 59.168 58.200 0.050 0.000 0.957 142 S CB -0.011 63.226 63.200 0.063 0.000 0.773 142 S HN 0.454 nan 8.310 nan 0.000 0.507 143 D N 0.365 120.776 120.400 0.019 0.000 2.464 143 D HA 0.336 4.977 4.640 0.002 0.000 0.243 143 D C -2.262 174.032 176.300 -0.009 0.000 1.104 143 D CA -2.406 51.586 54.000 -0.014 0.000 0.883 143 D CB 1.428 42.224 40.800 -0.005 0.000 1.050 143 D HN -0.103 nan 8.370 nan 0.000 0.524 144 P HA -0.086 nan 4.420 nan 0.000 0.223 144 P C 1.241 178.526 177.300 -0.024 0.000 1.151 144 P CA 0.693 63.783 63.100 -0.017 0.000 0.787 144 P CB 0.193 31.871 31.700 -0.037 0.000 0.788 145 S N -1.937 113.736 115.700 -0.045 0.000 2.507 145 S HA -0.025 4.446 4.470 0.002 0.000 0.235 145 S C 1.637 176.228 174.600 -0.015 0.000 0.988 145 S CA 0.954 59.131 58.200 -0.039 0.000 0.944 145 S CB -1.116 62.049 63.200 -0.058 0.000 0.762 145 S HN -0.029 nan 8.310 nan 0.000 0.526 146 S N 1.934 117.631 115.700 -0.004 0.000 2.605 146 S HA 0.341 4.812 4.470 0.002 0.000 0.217 146 S C 0.712 175.322 174.600 0.018 0.000 0.958 146 S CA -0.354 57.851 58.200 0.009 0.000 0.919 146 S CB -0.418 62.791 63.200 0.015 0.000 0.780 146 S HN 0.811 nan 8.310 nan 0.000 0.507 147 M N 0.960 120.572 119.600 0.019 0.000 2.249 147 M HA 0.240 4.721 4.480 0.002 0.000 0.340 147 M C 0.239 176.552 176.300 0.020 0.000 1.166 147 M CA 0.638 55.955 55.300 0.028 0.000 1.115 147 M CB 0.358 32.981 32.600 0.038 0.000 1.606 147 M HN -0.066 nan 8.290 nan 0.000 0.448 148 E N 0.712 120.923 120.200 0.019 0.000 2.489 148 E HA 0.110 4.462 4.350 0.002 0.000 0.204 148 E C -0.264 176.332 176.600 -0.006 0.000 1.006 148 E CA -0.042 56.365 56.400 0.010 0.000 0.936 148 E CB 0.496 30.204 29.700 0.015 0.000 1.002 148 E HN 0.773 nan 8.360 nan 0.000 0.488 149 T N 2.743 117.291 114.554 -0.009 0.000 2.817 149 T HA 0.125 4.477 4.350 0.002 0.000 0.295 149 T C 0.114 174.770 174.700 -0.074 0.000 0.958 149 T CA 0.174 62.249 62.100 -0.041 0.000 1.157 149 T CB 0.381 69.228 68.868 -0.035 0.000 0.898 149 T HN -0.054 nan 8.240 nan 0.000 0.536 150 R N 1.638 122.059 120.500 -0.132 0.000 2.740 150 R HA 0.747 5.088 4.340 0.002 0.000 0.282 150 R C -0.816 175.265 176.300 -0.365 0.000 0.969 150 R CA -0.931 55.030 56.100 -0.231 0.000 0.918 150 R CB 2.068 32.210 30.300 -0.263 0.000 1.175 150 R HN 0.616 nan 8.270 nan 0.000 0.464 151 A N 2.927 125.514 122.820 -0.389 0.000 2.311 151 A HA 0.467 4.788 4.320 0.002 0.000 0.306 151 A C -0.922 176.561 177.584 -0.168 0.000 1.189 151 A CA -0.729 51.102 52.037 -0.344 0.000 0.791 151 A CB 0.583 19.291 19.000 -0.488 0.000 1.172 151 A HN 0.608 nan 8.150 nan 0.000 0.481 152 H N 1.442 120.598 119.070 0.143 0.000 2.489 152 H HA 0.251 4.808 4.556 0.002 0.000 0.322 152 H C -1.183 174.278 175.328 0.222 0.000 1.091 152 H CA 0.009 56.159 56.048 0.171 0.000 1.291 152 H CB 1.297 31.098 29.762 0.065 0.000 1.436 152 H HN 0.677 nan 8.280 nan 0.000 0.480 153 Y N 3.126 123.504 120.300 0.130 0.000 2.319 153 Y HA 0.085 4.636 4.550 0.002 0.000 0.328 153 Y C -0.108 175.709 175.900 -0.139 0.000 1.133 153 Y CA -0.645 57.324 58.100 -0.218 0.000 1.265 153 Y CB 0.585 38.882 38.460 -0.272 0.000 1.218 153 Y HN 0.477 nan 8.280 nan 0.000 0.508 154 N N 4.493 122.718 118.700 -0.793 0.000 2.707 154 N HA 0.054 4.796 4.740 0.002 0.000 0.235 154 N C 0.771 175.682 175.510 -0.998 0.000 1.028 154 N CA 0.275 52.948 53.050 -0.628 0.000 0.906 154 N CB 1.273 39.558 38.487 -0.338 0.000 1.131 154 N HN 0.786 nan 8.380 nan 0.000 0.509 155 S N 0.823 115.965 115.700 -0.930 0.000 2.387 155 S HA -0.256 4.215 4.470 0.002 0.000 0.230 155 S C 2.023 176.428 174.600 -0.325 0.000 1.035 155 S CA 1.722 59.545 58.200 -0.627 0.000 1.014 155 S CB -0.269 62.816 63.200 -0.190 0.000 0.836 155 S HN 0.531 nan 8.310 nan 0.000 0.466 156 S N 3.449 118.996 115.700 -0.255 0.000 2.345 156 S HA -0.064 4.407 4.470 0.002 0.000 0.220 156 S C 1.659 176.176 174.600 -0.137 0.000 1.031 156 S CA 1.061 59.170 58.200 -0.151 0.000 0.996 156 S CB -0.800 62.329 63.200 -0.118 0.000 0.882 156 S HN 0.608 nan 8.310 nan 0.000 0.445 157 N N 1.479 120.077 118.700 -0.171 0.000 2.412 157 N HA 0.111 4.852 4.740 0.002 0.000 0.184 157 N C -0.419 175.024 175.510 -0.110 0.000 1.101 157 N CA 0.283 53.262 53.050 -0.118 0.000 0.881 157 N CB -0.287 38.137 38.487 -0.104 0.000 0.969 157 N HN 0.517 nan 8.380 nan 0.000 0.459 158 K N 0.878 121.164 120.400 -0.190 0.000 3.419 158 K HA -0.152 4.169 4.320 0.002 0.000 0.272 158 K C -0.582 176.016 176.600 -0.003 0.000 0.973 158 K CA 0.465 56.709 56.287 -0.072 0.000 0.749 158 K CB -1.511 31.011 32.500 0.037 0.000 1.403 158 K HN 0.461 nan 8.250 nan 0.000 0.456 159 S N -1.096 114.527 115.700 -0.127 0.000 2.656 159 S HA 0.719 5.190 4.470 0.002 0.000 0.273 159 S C -1.165 173.396 174.600 -0.065 0.000 1.168 159 S CA -1.109 57.100 58.200 0.015 0.000 0.817 159 S CB 1.479 64.686 63.200 0.013 0.000 1.146 159 S HN 0.206 nan 8.310 nan 0.000 0.475 160 Y N -0.082 120.299 120.300 0.134 0.000 2.524 160 Y HA 0.659 5.210 4.550 0.002 0.000 0.344 160 Y C 0.187 176.068 175.900 -0.031 0.000 1.012 160 Y CA -0.574 57.587 58.100 0.101 0.000 1.068 160 Y CB 2.707 41.235 38.460 0.113 0.000 1.249 160 Y HN 0.736 nan 8.280 nan 0.000 0.468 161 T N 3.983 118.611 114.554 0.124 0.000 2.786 161 T HA 0.519 4.870 4.350 0.002 0.000 0.283 161 T C -0.996 173.668 174.700 -0.061 0.000 0.992 161 T CA -0.546 61.569 62.100 0.024 0.000 0.954 161 T CB 0.408 69.310 68.868 0.057 0.000 0.934 161 T HN 0.195 nan 8.240 nan 0.000 0.440 162 L N 4.287 125.421 121.223 -0.149 0.000 2.309 162 L HA 0.544 4.885 4.340 0.002 0.000 0.282 162 L C 0.253 177.042 176.870 -0.135 0.000 1.036 162 L CA -0.328 54.377 54.840 -0.226 0.000 0.806 162 L CB 1.095 42.949 42.059 -0.341 0.000 1.220 162 L HN 0.530 nan 8.230 nan 0.000 0.429 163 N N 2.046 120.673 118.700 -0.122 0.000 2.371 163 N HA 0.811 5.552 4.740 0.002 0.000 0.291 163 N C -0.504 174.964 175.510 -0.070 0.000 1.053 163 N CA -0.307 52.703 53.050 -0.068 0.000 0.870 163 N CB 2.564 41.045 38.487 -0.010 0.000 1.503 163 N HN 0.757 nan 8.380 nan 0.000 0.485 164 G N -0.013 108.752 108.800 -0.058 0.000 2.324 164 G HA2 0.261 4.222 3.960 0.002 0.000 0.293 164 G HA3 0.261 4.222 3.960 0.002 0.000 0.293 164 G C -1.769 173.109 174.900 -0.037 0.000 1.297 164 G CA -0.500 44.575 45.100 -0.043 0.000 0.853 164 G HN 0.303 nan 8.290 nan 0.000 0.535 165 T N 1.327 115.870 114.554 -0.019 0.000 2.928 165 T HA 0.611 4.962 4.350 0.002 0.000 0.296 165 T C -0.728 173.979 174.700 0.010 0.000 1.000 165 T CA -0.708 61.384 62.100 -0.012 0.000 0.989 165 T CB 1.645 70.506 68.868 -0.012 0.000 1.005 165 T HN 0.430 nan 8.240 nan 0.000 0.442 166 K N 1.979 122.390 120.400 0.019 0.000 2.164 166 K HA 0.757 5.078 4.320 0.002 0.000 0.258 166 K C -0.025 176.604 176.600 0.049 0.000 0.951 166 K CA -0.638 55.682 56.287 0.055 0.000 0.844 166 K CB 2.142 34.686 32.500 0.074 0.000 1.099 166 K HN 0.612 nan 8.250 nan 0.000 0.435 167 T N -0.181 114.421 114.554 0.079 0.000 2.901 167 T HA 0.444 4.795 4.350 0.002 0.000 0.293 167 T C -1.069 173.730 174.700 0.164 0.000 1.084 167 T CA -0.384 61.727 62.100 0.019 0.000 1.008 167 T CB 0.265 69.095 68.868 -0.063 0.000 1.170 167 T HN 0.683 nan 8.240 nan 0.000 0.509 168 W N 2.073 123.419 121.300 0.077 0.000 6.111 168 W HA -0.114 4.547 4.660 0.002 0.000 0.409 168 W C -0.505 176.073 176.519 0.097 0.000 1.586 168 W CA -0.364 57.033 57.345 0.086 0.000 1.027 168 W CB -1.172 28.348 29.460 0.099 0.000 2.784 168 W HN 0.339 nan 8.180 nan 0.000 1.485 169 I N 0.809 121.524 120.570 0.242 0.000 2.339 169 I HA 0.180 4.351 4.170 0.002 0.000 0.290 169 I C 1.109 177.315 176.117 0.149 0.000 0.994 169 I CA -0.596 60.825 61.300 0.201 0.000 1.191 169 I CB 0.626 38.726 38.000 0.167 0.000 1.343 169 I HN -0.189 nan 8.210 nan 0.000 0.458 170 T N 7.174 121.806 114.554 0.131 0.000 2.888 170 T HA 0.108 4.459 4.350 0.002 0.000 0.301 170 T C 0.941 175.639 174.700 -0.004 0.000 1.001 170 T CA 0.295 62.428 62.100 0.055 0.000 1.147 170 T CB 0.164 69.049 68.868 0.028 0.000 0.931 170 T HN 0.630 nan 8.240 nan 0.000 0.541 171 N N 0.510 119.174 118.700 -0.060 0.000 2.951 171 N HA -0.247 4.494 4.740 0.002 0.000 0.213 171 N C 1.655 177.127 175.510 -0.063 0.000 0.877 171 N CA 1.663 54.664 53.050 -0.081 0.000 1.042 171 N CB -1.717 36.718 38.487 -0.086 0.000 1.005 171 N HN 0.739 nan 8.380 nan 0.000 0.604 172 S N 0.432 116.114 115.700 -0.029 0.000 2.380 172 S HA -0.098 4.373 4.470 0.002 0.000 0.229 172 S C -0.755 173.883 174.600 0.063 0.000 1.043 172 S CA 1.781 59.983 58.200 0.003 0.000 1.038 172 S CB -1.180 62.105 63.200 0.141 0.000 0.872 172 S HN 0.270 nan 8.310 nan 0.000 0.456 173 P HA -0.030 nan 4.420 nan 0.000 0.219 173 P C 1.193 178.540 177.300 0.079 0.000 1.146 173 P CA 1.251 64.398 63.100 0.078 0.000 0.808 173 P CB -0.215 31.518 31.700 0.055 0.000 0.779 174 M N -4.209 115.425 119.600 0.058 0.000 2.603 174 M HA 0.517 4.998 4.480 0.002 0.000 0.380 174 M C 0.155 176.460 176.300 0.009 0.000 1.158 174 M CA -0.565 54.773 55.300 0.063 0.000 0.921 174 M CB 0.696 33.361 32.600 0.108 0.000 1.417 174 M HN -0.314 nan 8.290 nan 0.000 0.523 175 A N 0.895 123.654 122.820 -0.101 0.000 2.351 175 A HA 0.402 4.723 4.320 0.002 0.000 0.257 175 A C 0.236 177.689 177.584 -0.218 0.000 1.087 175 A CA -0.263 51.594 52.037 -0.301 0.000 0.798 175 A CB 0.531 19.070 19.000 -0.769 0.000 1.033 175 A HN 0.468 nan 8.150 nan 0.000 0.488 176 D N 0.046 120.343 120.400 -0.172 0.000 2.470 176 D HA 0.144 4.785 4.640 0.002 0.000 0.238 176 D C -0.008 176.314 176.300 0.036 0.000 1.054 176 D CA 0.465 54.470 54.000 0.008 0.000 0.896 176 D CB 0.387 41.206 40.800 0.033 0.000 1.118 176 D HN 0.360 nan 8.370 nan 0.000 0.497 177 L N 0.913 122.054 121.223 -0.136 0.000 2.362 177 L HA 0.409 4.750 4.340 0.002 0.000 0.275 177 L C -1.471 175.276 176.870 -0.206 0.000 0.998 177 L CA -0.596 54.198 54.840 -0.078 0.000 0.820 177 L CB 1.704 43.665 42.059 -0.162 0.000 1.270 177 L HN -0.253 nan 8.230 nan 0.000 0.415 178 F N 3.961 123.859 119.950 -0.087 0.000 2.477 178 F HA 0.378 4.906 4.527 0.002 0.000 0.335 178 F C -0.011 175.714 175.800 -0.124 0.000 1.130 178 F CA -0.928 57.029 58.000 -0.070 0.000 0.948 178 F CB 1.928 40.893 39.000 -0.057 0.000 1.154 178 F HN -0.001 nan 8.300 nan 0.000 0.439 179 V N 5.212 125.138 119.914 0.021 0.000 2.320 179 V HA 0.301 4.422 4.120 0.002 0.000 0.265 179 V C -0.134 175.775 176.094 -0.309 0.000 1.048 179 V CA -0.560 61.647 62.300 -0.154 0.000 0.865 179 V CB 0.837 32.630 31.823 -0.051 0.000 1.043 179 V HN 0.500 nan 8.190 nan 0.000 0.474 180 V N 4.353 124.060 119.914 -0.345 0.000 2.547 180 V HA 0.492 4.613 4.120 0.002 0.000 0.299 180 V C -0.712 175.092 176.094 -0.484 0.000 1.040 180 V CA -0.771 61.345 62.300 -0.307 0.000 0.913 180 V CB 1.917 33.673 31.823 -0.111 0.000 0.992 180 V HN 0.870 nan 8.190 nan 0.000 0.449 181 W N 2.913 124.169 121.300 -0.073 0.000 2.429 181 W HA 0.777 5.438 4.660 0.002 0.000 0.314 181 W C 0.042 176.570 176.519 0.014 0.000 1.062 181 W CA -0.267 57.063 57.345 -0.026 0.000 1.211 181 W CB 1.688 31.076 29.460 -0.120 0.000 1.305 181 W HN 0.697 nan 8.180 nan 0.000 0.476 182 A N 3.220 126.198 122.820 0.263 0.000 2.475 182 A HA 0.776 5.097 4.320 0.002 0.000 0.301 182 A C -1.082 176.580 177.584 0.131 0.000 1.059 182 A CA -1.207 50.901 52.037 0.119 0.000 0.710 182 A CB 1.478 20.436 19.000 -0.069 0.000 1.288 182 A HN 0.685 nan 8.150 nan 0.000 0.408 183 R N 0.985 121.516 120.500 0.050 0.000 2.389 183 R HA 0.463 4.804 4.340 0.002 0.000 0.295 183 R C -0.675 175.636 176.300 0.018 0.000 1.075 183 R CA -0.119 56.005 56.100 0.040 0.000 1.005 183 R CB 0.141 30.452 30.300 0.018 0.000 0.987 183 R HN 0.776 nan 8.270 nan 0.000 0.452 184 C N 2.946 122.274 119.300 0.048 0.000 2.325 184 C HA 0.189 4.650 4.460 0.002 0.000 0.370 184 C C 1.645 176.676 174.990 0.067 0.000 1.217 184 C CA -0.630 58.427 59.018 0.066 0.000 2.254 184 C CB 1.347 29.149 27.740 0.103 0.000 2.282 184 C HN 0.889 nan 8.230 nan 0.000 0.564 185 E N 0.956 121.222 120.200 0.110 0.000 2.209 185 E HA -0.198 4.153 4.350 0.002 0.000 0.196 185 E C 1.332 177.983 176.600 0.086 0.000 0.993 185 E CA 1.461 57.933 56.400 0.121 0.000 0.819 185 E CB -0.035 29.772 29.700 0.179 0.000 0.745 185 E HN 0.722 nan 8.360 nan 0.000 0.477 186 D N -1.171 119.274 120.400 0.074 0.000 2.349 186 D HA -0.030 4.611 4.640 0.002 0.000 0.224 186 D C 1.382 177.702 176.300 0.033 0.000 1.029 186 D CA 0.902 54.931 54.000 0.047 0.000 0.879 186 D CB 0.563 41.385 40.800 0.037 0.000 0.906 186 D HN 0.270 nan 8.370 nan 0.000 0.528 187 G N -0.027 108.794 108.800 0.035 0.000 2.258 187 G HA2 -0.278 3.683 3.960 0.002 0.000 0.233 187 G HA3 -0.278 3.683 3.960 0.002 0.000 0.233 187 G C 0.421 175.330 174.900 0.014 0.000 1.006 187 G CA 0.113 45.225 45.100 0.021 0.000 0.620 187 G HN 0.471 nan 8.290 nan 0.000 0.511 188 C N 1.277 120.586 119.300 0.015 0.000 2.539 188 C HA 0.676 5.137 4.460 0.002 0.000 0.392 188 C C 0.825 175.831 174.990 0.027 0.000 1.269 188 C CA -0.024 58.998 59.018 0.007 0.000 2.250 188 C CB 0.236 27.973 27.740 -0.005 0.000 2.584 188 C HN 0.791 nan 8.230 nan 0.000 0.589 189 I N 2.210 122.802 120.570 0.035 0.000 2.336 189 I HA 0.629 4.800 4.170 0.002 0.000 0.292 189 I C -0.104 176.089 176.117 0.127 0.000 0.991 189 I CA 0.064 61.420 61.300 0.093 0.000 1.227 189 I CB 0.437 38.496 38.000 0.099 0.000 1.366 189 I HN 0.614 nan 8.210 nan 0.000 0.466 190 R N 4.083 124.649 120.500 0.110 0.000 2.902 190 R HA 0.789 5.130 4.340 0.002 0.000 0.258 190 R C -0.291 175.861 176.300 -0.246 0.000 1.071 190 R CA -1.150 54.892 56.100 -0.096 0.000 1.024 190 R CB 1.814 31.841 30.300 -0.455 0.000 1.184 190 R HN 0.895 nan 8.270 nan 0.000 0.492 191 G N 0.990 109.367 108.800 -0.705 0.000 2.372 191 G HA2 0.580 4.541 3.960 0.002 0.000 0.323 191 G HA3 0.580 4.541 3.960 0.002 0.000 0.323 191 G C -1.087 173.180 174.900 -1.055 0.000 1.152 191 G CA -0.342 43.997 45.100 -1.269 0.000 0.906 191 G HN 0.269 nan 8.290 nan 0.000 0.460 192 F N 0.888 120.490 119.950 -0.580 0.000 2.508 192 F HA 0.476 5.004 4.527 0.002 0.000 0.325 192 F C 0.256 175.874 175.800 -0.303 0.000 1.090 192 F CA -0.906 56.880 58.000 -0.357 0.000 0.945 192 F CB 2.350 41.179 39.000 -0.286 0.000 1.156 192 F HN 0.076 nan 8.300 nan 0.000 0.463 193 L N 4.789 125.983 121.223 -0.049 0.000 2.257 193 L HA 0.497 4.839 4.340 0.002 0.000 0.290 193 L C -0.579 176.290 176.870 -0.003 0.000 1.044 193 L CA -0.357 54.432 54.840 -0.085 0.000 0.810 193 L CB 0.701 42.667 42.059 -0.155 0.000 1.193 193 L HN 0.480 nan 8.230 nan 0.000 0.425 194 L N 3.021 124.260 121.223 0.026 0.000 2.322 194 L HA 0.617 4.958 4.340 0.002 0.000 0.269 194 L C -0.309 176.643 176.870 0.136 0.000 1.012 194 L CA -0.804 54.054 54.840 0.029 0.000 0.815 194 L CB 2.149 44.150 42.059 -0.096 0.000 1.295 194 L HN 0.585 nan 8.230 nan 0.000 0.438 195 E N 0.634 120.896 120.200 0.102 0.000 2.293 195 E HA 0.262 4.613 4.350 0.002 0.000 0.270 195 E C -1.272 175.417 176.600 0.148 0.000 0.879 195 E CA -1.015 55.498 56.400 0.187 0.000 0.756 195 E CB 2.713 32.500 29.700 0.146 0.000 1.208 195 E HN 0.441 nan 8.360 nan 0.000 0.428 196 K N 0.316 120.888 120.400 0.285 0.000 2.527 196 K HA 0.209 4.530 4.320 0.002 0.000 0.278 196 K C 0.794 177.446 176.600 0.086 0.000 0.981 196 K CA 0.686 57.099 56.287 0.209 0.000 1.009 196 K CB 0.280 32.934 32.500 0.255 0.000 0.895 196 K HN 0.737 nan 8.250 nan 0.000 0.493 197 G N 2.227 111.046 108.800 0.033 0.000 2.279 197 G HA2 -0.269 3.692 3.960 0.002 0.000 0.223 197 G HA3 -0.269 3.692 3.960 0.002 0.000 0.223 197 G C 0.134 175.029 174.900 -0.008 0.000 1.015 197 G CA -0.007 45.104 45.100 0.019 0.000 0.621 197 G HN 0.590 nan 8.290 nan 0.000 0.506 198 M N 1.313 120.896 119.600 -0.028 0.000 2.260 198 M HA 0.248 4.729 4.480 0.002 0.000 0.348 198 M C 0.944 177.210 176.300 -0.057 0.000 1.342 198 M CA -0.062 55.212 55.300 -0.043 0.000 1.040 198 M CB 0.445 33.004 32.600 -0.069 0.000 1.810 198 M HN 0.299 nan 8.290 nan 0.000 0.453 199 R N 2.009 122.484 120.500 -0.041 0.000 2.522 199 R HA 0.209 4.550 4.340 0.002 0.000 0.284 199 R C 0.939 177.205 176.300 -0.057 0.000 1.032 199 R CA 1.593 57.669 56.100 -0.041 0.000 1.049 199 R CB -0.132 30.151 30.300 -0.029 0.000 0.956 199 R HN 0.889 nan 8.270 nan 0.000 0.422 200 G N 2.822 111.586 108.800 -0.059 0.000 2.195 200 G HA2 -0.273 3.688 3.960 0.002 0.000 0.246 200 G HA3 -0.273 3.688 3.960 0.002 0.000 0.246 200 G C -0.537 174.305 174.900 -0.097 0.000 0.984 200 G CA 0.118 45.177 45.100 -0.068 0.000 0.633 200 G HN 0.570 nan 8.290 nan 0.000 0.525 201 L N 2.358 123.506 121.223 -0.124 0.000 2.264 201 L HA 0.828 5.170 4.340 0.002 0.000 0.289 201 L C -0.082 176.694 176.870 -0.157 0.000 1.044 201 L CA -0.456 54.269 54.840 -0.193 0.000 0.807 201 L CB 1.623 43.504 42.059 -0.296 0.000 1.192 201 L HN 0.089 nan 8.230 nan 0.000 0.425 202 S N 3.614 119.233 115.700 -0.135 0.000 2.542 202 S HA 0.884 5.355 4.470 0.002 0.000 0.293 202 S C -0.433 174.142 174.600 -0.042 0.000 1.089 202 S CA -0.296 57.861 58.200 -0.071 0.000 0.961 202 S CB 1.874 65.045 63.200 -0.047 0.000 1.062 202 S HN 0.800 nan 8.310 nan 0.000 0.483 203 A N 3.464 126.298 122.820 0.024 0.000 3.317 203 A HA 0.528 4.849 4.320 0.002 0.000 0.307 203 A C -2.801 174.817 177.584 0.057 0.000 1.003 203 A CA -1.259 50.831 52.037 0.088 0.000 0.882 203 A CB 0.082 19.227 19.000 0.241 0.000 1.136 203 A HN 0.506 nan 8.150 nan 0.000 0.488 204 P HA 0.203 nan 4.420 nan 0.000 0.275 204 P C -0.252 177.040 177.300 -0.014 0.000 1.228 204 P CA -0.272 62.827 63.100 -0.002 0.000 0.786 204 P CB 0.926 32.614 31.700 -0.021 0.000 0.927 205 R N 2.109 122.601 120.500 -0.014 0.000 2.539 205 R HA 0.385 4.726 4.340 0.002 0.000 0.275 205 R C 0.002 176.263 176.300 -0.066 0.000 1.077 205 R CA -0.566 55.520 56.100 -0.025 0.000 1.097 205 R CB 0.182 30.478 30.300 -0.007 0.000 1.018 205 R HN 0.474 nan 8.270 nan 0.000 0.483 206 I N 3.521 124.034 120.570 -0.095 0.000 2.353 206 I HA 0.151 4.323 4.170 0.002 0.000 0.293 206 I C -0.157 175.909 176.117 -0.085 0.000 0.992 206 I CA -0.401 60.802 61.300 -0.162 0.000 1.268 206 I CB 1.802 39.596 38.000 -0.344 0.000 1.387 206 I HN 0.574 nan 8.210 nan 0.000 0.478 207 Q N 2.575 122.333 119.800 -0.071 0.000 2.297 207 Q HA 0.631 4.972 4.340 0.002 0.000 0.269 207 Q C 0.601 176.596 176.000 -0.008 0.000 1.051 207 Q CA -0.000 55.781 55.803 -0.036 0.000 0.869 207 Q CB 1.811 30.532 28.738 -0.028 0.000 1.346 207 Q HN 0.833 nan 8.270 nan 0.000 0.457 208 G N 0.509 109.294 108.800 -0.025 0.000 2.141 208 G HA2 -0.279 3.682 3.960 0.002 0.000 0.242 208 G HA3 -0.279 3.682 3.960 0.002 0.000 0.242 208 G C -0.454 174.459 174.900 0.022 0.000 0.982 208 G CA -0.084 45.026 45.100 0.017 0.000 0.662 208 G HN 0.345 nan 8.290 nan 0.000 0.527 209 K N -0.697 119.678 120.400 -0.043 0.000 2.350 209 K HA 0.503 4.825 4.320 0.002 0.000 0.279 209 K C -0.101 176.345 176.600 -0.257 0.000 1.027 209 K CA -0.170 56.124 56.287 0.011 0.000 0.969 209 K CB 0.362 32.900 32.500 0.064 0.000 0.954 209 K HN 0.090 nan 8.250 nan 0.000 0.474 210 F N 0.937 120.922 119.950 0.057 0.000 2.835 210 F HA 0.194 4.722 4.527 0.002 0.000 0.342 210 F C 0.016 175.812 175.800 -0.005 0.000 1.202 210 F CA -0.248 57.765 58.000 0.022 0.000 1.240 210 F CB 1.140 40.151 39.000 0.018 0.000 1.005 210 F HN 0.328 nan 8.300 nan 0.000 0.507 211 S N -0.102 115.638 115.700 0.067 0.000 2.542 211 S HA 0.507 4.978 4.470 0.002 0.000 0.276 211 S C -0.299 174.291 174.600 -0.016 0.000 1.148 211 S CA -0.552 57.654 58.200 0.011 0.000 0.886 211 S CB 0.695 63.883 63.200 -0.021 0.000 1.109 211 S HN 0.292 nan 8.310 nan 0.000 0.458 212 L N 3.456 124.653 121.223 -0.043 0.000 3.678 212 L HA -0.246 4.095 4.340 0.002 0.000 0.425 212 L C 1.443 178.298 176.870 -0.026 0.000 1.240 212 L CA 0.387 55.204 54.840 -0.037 0.000 0.876 212 L CB -1.304 40.756 42.059 0.002 0.000 1.766 212 L HN 0.732 nan 8.230 nan 0.000 0.917 213 R N 0.535 121.005 120.500 -0.050 0.000 2.148 213 R HA -0.043 4.298 4.340 0.002 0.000 0.227 213 R C 2.071 178.364 176.300 -0.012 0.000 1.103 213 R CA 1.334 57.404 56.100 -0.049 0.000 0.983 213 R CB -0.082 30.165 30.300 -0.088 0.000 0.874 213 R HN 0.593 nan 8.270 nan 0.000 0.451 214 A N 0.204 123.010 122.820 -0.022 0.000 2.238 214 A HA 0.073 4.394 4.320 0.002 0.000 0.208 214 A C 0.625 178.320 177.584 0.184 0.000 1.177 214 A CA 0.086 52.166 52.037 0.072 0.000 0.804 214 A CB 0.211 19.150 19.000 -0.101 0.000 0.823 214 A HN 0.114 nan 8.150 nan 0.000 0.482 215 S N -0.236 115.482 115.700 0.030 0.000 2.501 215 S HA 0.635 5.106 4.470 0.002 0.000 0.301 215 S C -0.063 174.475 174.600 -0.102 0.000 1.096 215 S CA -0.103 58.019 58.200 -0.130 0.000 1.063 215 S CB 1.079 64.225 63.200 -0.090 0.000 1.042 215 S HN 0.723 nan 8.310 nan 0.000 0.494 216 A N 3.790 126.472 122.820 -0.230 0.000 2.354 216 A HA 0.606 4.927 4.320 0.002 0.000 0.281 216 A C -0.020 177.542 177.584 -0.037 0.000 1.174 216 A CA -0.252 51.749 52.037 -0.061 0.000 0.828 216 A CB -0.010 18.990 19.000 -0.001 0.000 1.099 216 A HN 0.749 nan 8.150 nan 0.000 0.516 217 T N 1.621 116.191 114.554 0.026 0.000 2.848 217 T HA 0.743 5.094 4.350 0.002 0.000 0.285 217 T C 0.323 175.039 174.700 0.028 0.000 0.995 217 T CA 0.096 62.239 62.100 0.072 0.000 0.970 217 T CB 1.873 70.852 68.868 0.185 0.000 0.976 217 T HN 1.196 nan 8.240 nan 0.000 0.441 218 G N 1.626 110.441 108.800 0.026 0.000 2.815 218 G HA2 0.745 4.706 3.960 0.002 0.000 0.305 218 G HA3 0.745 4.706 3.960 0.002 0.000 0.305 218 G C -1.335 173.555 174.900 -0.017 0.000 1.277 218 G CA -0.887 44.201 45.100 -0.019 0.000 0.795 218 G HN 0.599 nan 8.290 nan 0.000 0.528 219 M N -0.430 119.161 119.600 -0.015 0.000 2.849 219 M HA 0.616 5.097 4.480 0.002 0.000 0.299 219 M C -0.957 175.378 176.300 0.058 0.000 1.223 219 M CA -0.645 54.653 55.300 -0.003 0.000 0.856 219 M CB 2.368 34.936 32.600 -0.054 0.000 1.680 219 M HN 0.215 nan 8.290 nan 0.000 0.506 220 I N 2.015 122.612 120.570 0.045 0.000 2.517 220 I HA 0.383 4.554 4.170 0.002 0.000 0.280 220 I C -1.212 174.884 176.117 -0.034 0.000 1.061 220 I CA -0.220 61.098 61.300 0.030 0.000 1.091 220 I CB 1.132 39.177 38.000 0.076 0.000 1.205 220 I HN 0.507 nan 8.210 nan 0.000 0.459 221 I N 6.287 126.821 120.570 -0.060 0.000 2.315 221 I HA 0.390 4.561 4.170 0.002 0.000 0.291 221 I C -0.222 175.836 176.117 -0.099 0.000 1.006 221 I CA -0.318 60.943 61.300 -0.066 0.000 1.265 221 I CB 1.307 39.276 38.000 -0.052 0.000 1.387 221 I HN 0.451 nan 8.210 nan 0.000 0.475 222 M N 5.719 125.262 119.600 -0.095 0.000 2.044 222 M HA 0.283 4.765 4.480 0.002 0.000 0.333 222 M C -1.078 175.173 176.300 -0.082 0.000 1.004 222 M CA -0.443 54.789 55.300 -0.113 0.000 0.954 222 M CB 1.039 33.558 32.600 -0.134 0.000 1.468 222 M HN 0.338 nan 8.290 nan 0.000 0.414 223 D N 3.580 123.936 120.400 -0.074 0.000 2.518 223 D HA 0.272 4.913 4.640 0.002 0.000 0.230 223 D C 0.853 177.124 176.300 -0.049 0.000 1.138 223 D CA 0.287 54.255 54.000 -0.052 0.000 0.964 223 D CB 0.908 41.681 40.800 -0.045 0.000 1.011 223 D HN 0.996 nan 8.370 nan 0.000 0.517 224 G N 1.447 110.220 108.800 -0.044 0.000 2.350 224 G HA2 -0.251 3.710 3.960 0.002 0.000 0.298 224 G HA3 -0.251 3.710 3.960 0.002 0.000 0.298 224 G C 0.333 175.204 174.900 -0.049 0.000 1.037 224 G CA -0.267 44.812 45.100 -0.035 0.000 1.074 224 G HN 0.405 nan 8.290 nan 0.000 0.511 225 V N 0.224 120.093 119.914 -0.075 0.000 2.488 225 V HA 0.311 4.433 4.120 0.002 0.000 0.277 225 V C 0.847 176.901 176.094 -0.066 0.000 1.046 225 V CA -0.184 62.066 62.300 -0.084 0.000 0.986 225 V CB 1.700 33.448 31.823 -0.125 0.000 0.989 225 V HN 0.536 nan 8.190 nan 0.000 0.475 226 E N 3.847 124.024 120.200 -0.038 0.000 2.167 226 E HA 0.467 4.818 4.350 0.002 0.000 0.284 226 E C -1.338 175.271 176.600 0.015 0.000 1.016 226 E CA -0.414 55.981 56.400 -0.008 0.000 0.817 226 E CB 1.459 31.155 29.700 -0.006 0.000 1.080 226 E HN 0.533 nan 8.360 nan 0.000 0.397 227 V N 6.791 126.741 119.914 0.060 0.000 2.409 227 V HA 0.316 4.438 4.120 0.002 0.000 0.291 227 V C -2.229 173.981 176.094 0.195 0.000 1.020 227 V CA -2.142 60.228 62.300 0.116 0.000 0.848 227 V CB 1.364 33.268 31.823 0.136 0.000 0.990 227 V HN 0.731 nan 8.190 nan 0.000 0.430 228 P HA 0.123 nan 4.420 nan 0.000 0.269 228 P C 0.859 178.296 177.300 0.229 0.000 1.215 228 P CA 0.012 63.205 63.100 0.155 0.000 0.780 228 P CB 0.792 32.558 31.700 0.110 0.000 0.898 229 E N 1.709 122.047 120.200 0.231 0.000 2.118 229 E HA -0.226 4.125 4.350 0.002 0.000 0.195 229 E C 1.551 178.259 176.600 0.179 0.000 0.992 229 E CA 1.045 57.611 56.400 0.277 0.000 0.804 229 E CB -0.026 29.811 29.700 0.227 0.000 0.741 229 E HN 0.611 nan 8.360 nan 0.000 0.458 230 E N 0.650 120.928 120.200 0.130 0.000 2.401 230 E HA -0.167 4.184 4.350 0.002 0.000 0.199 230 E C 0.776 177.433 176.600 0.095 0.000 1.023 230 E CA 0.805 57.261 56.400 0.093 0.000 0.859 230 E CB -0.273 29.474 29.700 0.078 0.000 0.780 230 E HN 0.132 nan 8.360 nan 0.000 0.523 231 N N 0.424 119.195 118.700 0.117 0.000 2.314 231 N HA 0.088 4.829 4.740 0.002 0.000 0.200 231 N C -0.666 174.856 175.510 0.020 0.000 1.135 231 N CA 0.036 53.148 53.050 0.102 0.000 0.835 231 N CB 0.829 39.395 38.487 0.132 0.000 0.989 231 N HN -0.043 nan 8.380 nan 0.000 0.478 232 V N 1.036 120.931 119.914 -0.032 0.000 2.539 232 V HA 0.265 4.386 4.120 0.002 0.000 0.292 232 V C 0.042 175.999 176.094 -0.228 0.000 1.045 232 V CA -0.948 61.189 62.300 -0.272 0.000 0.945 232 V CB 1.825 33.468 31.823 -0.299 0.000 0.993 232 V HN -0.012 nan 8.190 nan 0.000 0.464 233 L N 8.167 129.192 121.223 -0.330 0.000 2.342 233 L HA 0.337 4.678 4.340 0.002 0.000 0.285 233 L C -0.913 175.874 176.870 -0.138 0.000 1.095 233 L CA -1.523 53.212 54.840 -0.175 0.000 0.843 233 L CB 0.894 42.858 42.059 -0.159 0.000 1.201 233 L HN 0.466 nan 8.230 nan 0.000 0.445 234 P HA -0.052 nan 4.420 nan 0.000 0.228 234 P C 0.999 178.286 177.300 -0.022 0.000 1.151 234 P CA 0.726 63.796 63.100 -0.050 0.000 0.770 234 P CB 0.447 32.133 31.700 -0.024 0.000 0.786 235 G N -0.872 107.945 108.800 0.027 0.000 3.088 235 G HA2 0.391 4.352 3.960 0.002 0.000 0.217 235 G HA3 0.391 4.352 3.960 0.002 0.000 0.217 235 G C 0.461 175.304 174.900 -0.097 0.000 1.159 235 G CA 0.270 45.404 45.100 0.057 0.000 0.760 235 G HN 0.483 nan 8.290 nan 0.000 0.550 236 A N 0.065 122.800 122.820 -0.141 0.000 2.350 236 A HA 0.717 5.038 4.320 0.002 0.000 0.324 236 A C 0.797 178.320 177.584 -0.102 0.000 1.118 236 A CA 0.299 52.204 52.037 -0.220 0.000 0.783 236 A CB 1.608 20.560 19.000 -0.079 0.000 1.236 236 A HN 0.527 nan 8.150 nan 0.000 0.457 237 S N -0.127 115.515 115.700 -0.097 0.000 3.056 237 S HA 0.394 4.865 4.470 0.002 0.000 0.255 237 S C 0.433 175.009 174.600 -0.039 0.000 1.079 237 S CA 0.670 58.834 58.200 -0.061 0.000 0.810 237 S CB 0.116 63.280 63.200 -0.061 0.000 0.810 237 S HN 1.497 nan 8.310 nan 0.000 0.477 238 S N 0.120 115.783 115.700 -0.063 0.000 2.609 238 S HA 0.584 5.055 4.470 0.002 0.000 0.250 238 S C 0.134 174.674 174.600 -0.101 0.000 1.112 238 S CA -0.434 57.730 58.200 -0.061 0.000 1.102 238 S CB -0.131 63.036 63.200 -0.054 0.000 1.124 238 S HN 0.615 nan 8.310 nan 0.000 0.460 239 L N 2.775 123.924 121.223 -0.124 0.000 5.421 239 L HA -0.333 4.008 4.340 0.002 0.000 0.441 239 L C 1.963 178.745 176.870 -0.147 0.000 0.969 239 L CA 1.657 56.397 54.840 -0.167 0.000 1.224 239 L CB -1.624 40.339 42.059 -0.161 0.000 1.556 239 L HN 0.715 nan 8.230 nan 0.000 0.674 240 G N -0.748 107.975 108.800 -0.128 0.000 2.408 240 G HA2 0.025 3.986 3.960 0.002 0.000 0.217 240 G HA3 0.025 3.986 3.960 0.002 0.000 0.217 240 G C 1.346 176.181 174.900 -0.108 0.000 1.150 240 G CA 1.028 46.089 45.100 -0.065 0.000 0.776 240 G HN 0.565 nan 8.290 nan 0.000 0.542 241 G N 1.870 110.494 108.800 -0.294 0.000 2.453 241 G HA2 -0.105 3.856 3.960 0.002 0.000 0.215 241 G HA3 -0.105 3.856 3.960 0.002 0.000 0.215 241 G C 0.460 175.197 174.900 -0.272 0.000 1.201 241 G CA 1.364 46.189 45.100 -0.459 0.000 0.784 241 G HN 0.462 nan 8.290 nan 0.000 0.545 242 P HA -0.121 nan 4.420 nan 0.000 0.215 242 P C 1.719 178.984 177.300 -0.058 0.000 1.157 242 P CA 0.784 63.552 63.100 -0.553 0.000 0.863 242 P CB -0.180 30.920 31.700 -1.000 0.000 0.787 243 F N 1.554 121.398 119.950 -0.177 0.000 2.161 243 F HA -0.069 4.460 4.527 0.002 0.000 0.300 243 F C 2.416 178.208 175.800 -0.014 0.000 1.089 243 F CA 1.974 59.926 58.000 -0.079 0.000 1.282 243 F CB -1.110 37.839 39.000 -0.085 0.000 1.010 243 F HN -0.092 nan 8.300 nan 0.000 0.485 244 G N -0.834 108.036 108.800 0.117 0.000 2.421 244 G HA2 -0.272 3.689 3.960 0.002 0.000 0.216 244 G HA3 -0.272 3.689 3.960 0.002 0.000 0.216 244 G C 1.784 176.704 174.900 0.034 0.000 1.171 244 G CA 1.089 46.266 45.100 0.128 0.000 0.775 244 G HN 0.483 nan 8.290 nan 0.000 0.543 245 C N 0.482 119.854 119.300 0.120 0.000 2.429 245 C HA 0.052 4.513 4.460 0.002 0.000 0.277 245 C C 2.900 177.761 174.990 -0.216 0.000 1.262 245 C CA 0.468 59.482 59.018 -0.007 0.000 1.733 245 C CB -1.191 26.663 27.740 0.190 0.000 2.010 245 C HN 0.422 nan 8.230 nan 0.000 0.483 246 L N 1.338 122.425 121.223 -0.226 0.000 2.081 246 L HA -0.194 4.147 4.340 0.002 0.000 0.212 246 L C 2.395 179.101 176.870 -0.273 0.000 1.080 246 L CA 1.423 56.091 54.840 -0.286 0.000 0.754 246 L CB -0.800 41.092 42.059 -0.280 0.000 0.893 246 L HN 0.469 nan 8.230 nan 0.000 0.433 247 N N 0.019 118.530 118.700 -0.316 0.000 2.223 247 N HA -0.156 4.585 4.740 0.002 0.000 0.185 247 N C 1.555 177.000 175.510 -0.108 0.000 1.016 247 N CA 1.035 53.951 53.050 -0.224 0.000 0.863 247 N CB -0.353 38.001 38.487 -0.222 0.000 0.983 247 N HN 0.440 nan 8.380 nan 0.000 0.429 248 N N 1.084 119.681 118.700 -0.171 0.000 2.216 248 N HA -0.031 4.710 4.740 0.002 0.000 0.183 248 N C 1.668 177.211 175.510 0.055 0.000 1.017 248 N CA 0.815 53.799 53.050 -0.111 0.000 0.861 248 N CB -0.027 38.224 38.487 -0.393 0.000 0.986 248 N HN 0.199 nan 8.380 nan 0.000 0.428 249 A N 1.687 124.473 122.820 -0.056 0.000 1.898 249 A HA -0.063 4.258 4.320 0.002 0.000 0.216 249 A C 2.237 179.823 177.584 0.003 0.000 1.181 249 A CA 0.907 52.928 52.037 -0.028 0.000 0.620 249 A CB -0.342 18.556 19.000 -0.168 0.000 0.819 249 A HN 0.205 nan 8.150 nan 0.000 0.442 250 R N -2.003 118.487 120.500 -0.018 0.000 2.096 250 R HA -0.149 4.192 4.340 0.002 0.000 0.235 250 R C 2.121 178.438 176.300 0.028 0.000 1.127 250 R CA 1.645 57.742 56.100 -0.004 0.000 0.968 250 R CB -0.534 29.750 30.300 -0.027 0.000 0.861 250 R HN 0.740 nan 8.270 nan 0.000 0.440 251 Y N 0.749 121.038 120.300 -0.018 0.000 2.145 251 Y HA -0.126 4.425 4.550 0.001 0.000 0.286 251 Y C 2.298 178.227 175.900 0.050 0.000 1.145 251 Y CA 1.717 59.839 58.100 0.037 0.000 1.148 251 Y CB -0.638 37.865 38.460 0.071 0.000 0.981 251 Y HN 0.025 nan 8.280 nan 0.000 0.507 252 G N 0.485 109.259 108.800 -0.044 0.000 2.432 252 G HA2 -0.231 3.730 3.960 0.002 0.000 0.219 252 G HA3 -0.231 3.730 3.960 0.002 0.000 0.219 252 G C 1.652 176.439 174.900 -0.189 0.000 1.135 252 G CA 1.248 46.134 45.100 -0.358 0.000 0.767 252 G HN 0.530 nan 8.290 nan 0.000 0.550 253 I N 1.176 121.700 120.570 -0.077 0.000 2.286 253 I HA -0.103 4.068 4.170 0.002 0.000 0.245 253 I C 3.248 179.336 176.117 -0.049 0.000 1.104 253 I CA 0.799 62.090 61.300 -0.015 0.000 1.397 253 I CB -0.162 37.866 38.000 0.047 0.000 1.072 253 I HN 0.225 nan 8.210 nan 0.000 0.417 254 A N 0.165 122.917 122.820 -0.113 0.000 1.940 254 A HA -0.239 4.082 4.320 0.002 0.000 0.219 254 A C 1.988 179.448 177.584 -0.207 0.000 1.176 254 A CA 1.533 53.463 52.037 -0.178 0.000 0.631 254 A CB -0.966 17.887 19.000 -0.246 0.000 0.814 254 A HN 0.539 nan 8.150 nan 0.000 0.446 255 W N -0.501 120.607 121.300 -0.321 0.000 2.444 255 W HA 0.132 4.792 4.660 0.001 0.000 0.308 255 W C 2.606 179.019 176.519 -0.176 0.000 1.183 255 W CA 1.155 58.332 57.345 -0.280 0.000 1.340 255 W CB -0.753 28.472 29.460 -0.391 0.000 1.138 255 W HN 0.347 nan 8.180 nan 0.000 0.510 256 G N 0.801 109.657 108.800 0.094 0.000 2.529 256 G HA2 -0.355 3.606 3.960 0.002 0.000 0.219 256 G HA3 -0.355 3.606 3.960 0.002 0.000 0.219 256 G C 1.458 176.390 174.900 0.052 0.000 1.177 256 G CA 2.497 47.636 45.100 0.065 0.000 0.773 256 G HN 0.285 nan 8.290 nan 0.000 0.573 257 V N -0.652 119.276 119.914 0.024 0.000 2.688 257 V HA -0.059 4.062 4.120 0.002 0.000 0.256 257 V C 2.638 178.733 176.094 0.002 0.000 1.084 257 V CA 1.610 63.919 62.300 0.015 0.000 1.103 257 V CB -0.563 31.258 31.823 -0.004 0.000 0.688 257 V HN 0.357 nan 8.190 nan 0.000 0.480 258 L N 1.046 122.264 121.223 -0.010 0.000 2.217 258 L HA 0.095 4.437 4.340 0.002 0.000 0.211 258 L C 2.789 179.661 176.870 0.002 0.000 1.107 258 L CA 1.303 56.131 54.840 -0.021 0.000 0.783 258 L CB -1.071 40.953 42.059 -0.058 0.000 0.919 258 L HN 0.489 nan 8.230 nan 0.000 0.442 259 G N -0.194 108.625 108.800 0.032 0.000 2.402 259 G HA2 -0.216 3.745 3.960 0.002 0.000 0.216 259 G HA3 -0.216 3.745 3.960 0.002 0.000 0.216 259 G C 1.788 176.690 174.900 0.003 0.000 1.162 259 G CA 0.747 45.867 45.100 0.032 0.000 0.777 259 G HN 0.436 nan 8.290 nan 0.000 0.539 260 A N 0.750 123.570 122.820 0.000 0.000 1.933 260 A HA 0.044 4.365 4.320 0.002 0.000 0.218 260 A C 2.701 180.212 177.584 -0.121 0.000 1.175 260 A CA 2.204 54.188 52.037 -0.089 0.000 0.628 260 A CB -0.536 18.505 19.000 0.068 0.000 0.814 260 A HN 0.307 nan 8.150 nan 0.000 0.444 261 S N -0.222 115.451 115.700 -0.045 0.000 2.356 261 S HA -0.170 4.301 4.470 0.002 0.000 0.223 261 S C 1.849 176.425 174.600 -0.041 0.000 1.032 261 S CA 1.521 59.703 58.200 -0.029 0.000 1.005 261 S CB -0.343 62.850 63.200 -0.012 0.000 0.867 261 S HN 0.704 nan 8.310 nan 0.000 0.449 262 E N 0.175 120.332 120.200 -0.072 0.000 2.085 262 E HA -0.168 4.183 4.350 0.002 0.000 0.194 262 E C 1.792 178.187 176.600 -0.342 0.000 0.994 262 E CA 1.171 57.455 56.400 -0.193 0.000 0.801 262 E CB -0.238 29.325 29.700 -0.229 0.000 0.743 262 E HN 0.532 nan 8.360 nan 0.000 0.453 263 F N 0.892 120.642 119.950 -0.335 0.000 2.134 263 F HA -0.244 4.284 4.527 0.002 0.000 0.299 263 F C 2.159 177.859 175.800 -0.168 0.000 1.097 263 F CA 1.216 59.048 58.000 -0.281 0.000 1.264 263 F CB -0.325 38.481 39.000 -0.324 0.000 1.001 263 F HN 0.031 nan 8.300 nan 0.000 0.479 264 C N 0.120 119.419 119.300 -0.001 0.000 2.440 264 C HA -0.110 4.352 4.460 0.002 0.000 0.278 264 C C 2.671 177.650 174.990 -0.018 0.000 1.295 264 C CA 0.851 59.875 59.018 0.011 0.000 1.738 264 C CB -1.434 26.326 27.740 0.032 0.000 1.987 264 C HN 0.658 nan 8.230 nan 0.000 0.492 265 L N 0.582 121.814 121.223 0.015 0.000 1.994 265 L HA -0.153 4.188 4.340 0.002 0.000 0.208 265 L C 2.484 179.459 176.870 0.175 0.000 1.071 265 L CA 2.025 56.928 54.840 0.105 0.000 0.745 265 L CB -1.246 40.931 42.059 0.195 0.000 0.892 265 L HN 0.473 nan 8.230 nan 0.000 0.431 266 H N -1.521 117.556 119.070 0.012 0.000 2.352 266 H HA -0.141 4.416 4.556 0.002 0.000 0.299 266 H C 1.916 177.189 175.328 -0.092 0.000 1.097 266 H CA 1.432 57.497 56.048 0.030 0.000 1.311 266 H CB -0.086 29.680 29.762 0.006 0.000 1.377 266 H HN 0.414 nan 8.280 nan 0.000 0.504 267 T N 0.608 115.099 114.554 -0.105 0.000 2.737 267 T HA -0.122 4.230 4.350 0.002 0.000 0.265 267 T C 2.374 177.091 174.700 0.029 0.000 1.038 267 T CA 1.003 63.036 62.100 -0.111 0.000 1.144 267 T CB -0.375 68.356 68.868 -0.229 0.000 0.866 267 T HN 0.441 nan 8.240 nan 0.000 0.434 268 A N 1.719 124.548 122.820 0.016 0.000 1.902 268 A HA -0.118 4.203 4.320 0.002 0.000 0.217 268 A C 2.284 179.900 177.584 0.055 0.000 1.181 268 A CA 1.863 53.926 52.037 0.042 0.000 0.623 268 A CB -0.595 18.414 19.000 0.015 0.000 0.818 268 A HN 0.451 nan 8.150 nan 0.000 0.443 269 R N -1.050 119.444 120.500 -0.010 0.000 2.070 269 R HA -0.171 4.171 4.340 0.002 0.000 0.232 269 R C 2.308 178.577 176.300 -0.052 0.000 1.138 269 R CA 1.693 57.733 56.100 -0.100 0.000 0.936 269 R CB -0.368 29.765 30.300 -0.279 0.000 0.839 269 R HN 0.442 nan 8.270 nan 0.000 0.429 270 Q N -0.347 119.449 119.800 -0.007 0.000 2.096 270 Q HA -0.231 4.110 4.340 0.002 0.000 0.204 270 Q C 1.866 177.906 176.000 0.066 0.000 0.982 270 Q CA 1.691 57.509 55.803 0.024 0.000 0.850 270 Q CB -0.474 28.297 28.738 0.054 0.000 0.901 270 Q HN 0.478 nan 8.270 nan 0.000 0.422 271 Y N 0.702 121.001 120.300 -0.002 0.000 2.181 271 Y HA -0.207 4.344 4.550 0.002 0.000 0.288 271 Y C 2.197 178.093 175.900 -0.007 0.000 1.146 271 Y CA 1.609 59.719 58.100 0.017 0.000 1.164 271 Y CB -0.340 38.137 38.460 0.028 0.000 0.982 271 Y HN 0.130 nan 8.280 nan 0.000 0.515 272 A N -0.358 122.521 122.820 0.098 0.000 2.019 272 A HA -0.133 4.188 4.320 0.002 0.000 0.219 272 A C 2.182 179.731 177.584 -0.059 0.000 1.164 272 A CA 1.701 53.746 52.037 0.013 0.000 0.644 272 A CB -0.917 18.092 19.000 0.014 0.000 0.805 272 A HN 0.558 nan 8.150 nan 0.000 0.449 273 L N -1.108 120.075 121.223 -0.068 0.000 2.162 273 L HA -0.045 4.296 4.340 0.002 0.000 0.205 273 L C 1.704 178.521 176.870 -0.089 0.000 1.086 273 L CA 0.926 55.722 54.840 -0.073 0.000 0.778 273 L CB -0.326 41.694 42.059 -0.065 0.000 0.928 273 L HN 0.235 nan 8.230 nan 0.000 0.446 274 D N -0.417 119.910 120.400 -0.122 0.000 2.183 274 D HA -0.057 4.584 4.640 0.002 0.000 0.205 274 D C 1.108 177.279 176.300 -0.214 0.000 0.962 274 D CA 0.496 54.410 54.000 -0.143 0.000 0.849 274 D CB -0.026 40.698 40.800 -0.127 0.000 0.978 274 D HN -0.051 nan 8.370 nan 0.000 0.488 275 R N 0.740 121.023 120.500 -0.362 0.000 2.347 275 R HA 0.320 4.661 4.340 0.002 0.000 0.304 275 R C -0.690 175.498 176.300 -0.186 0.000 1.072 275 R CA 0.256 56.124 56.100 -0.386 0.000 0.980 275 R CB 0.077 29.956 30.300 -0.702 0.000 0.986 275 R HN -0.105 nan 8.270 nan 0.000 0.448 276 M N 3.513 123.033 119.600 -0.133 0.000 2.393 276 M HA 0.412 4.893 4.480 0.002 0.000 0.316 276 M C -0.994 175.262 176.300 -0.072 0.000 1.087 276 M CA -0.549 54.706 55.300 -0.075 0.000 0.937 276 M CB 2.259 34.822 32.600 -0.062 0.000 1.668 276 M HN 0.487 nan 8.290 nan 0.000 0.438 277 Q N 2.550 122.331 119.800 -0.033 0.000 2.340 277 Q HA 0.402 4.743 4.340 0.002 0.000 0.276 277 Q C -0.906 175.107 176.000 0.021 0.000 1.048 277 Q CA -0.415 55.318 55.803 -0.117 0.000 0.832 277 Q CB 2.197 30.882 28.738 -0.089 0.000 1.373 277 Q HN 0.803 nan 8.270 nan 0.000 0.409 278 F N 0.574 120.512 119.950 -0.021 0.000 3.057 278 F HA -0.250 4.278 4.527 0.002 0.000 0.287 278 F C 1.146 176.934 175.800 -0.020 0.000 0.834 278 F CA 1.334 59.323 58.000 -0.018 0.000 1.147 278 F CB -1.932 37.058 39.000 -0.017 0.000 1.245 278 F HN 0.928 nan 8.300 nan 0.000 0.509 279 G N -1.156 107.678 108.800 0.057 0.000 2.168 279 G HA2 -0.015 3.946 3.960 0.002 0.000 0.263 279 G HA3 -0.015 3.946 3.960 0.002 0.000 0.263 279 G C 0.011 174.932 174.900 0.036 0.000 0.977 279 G CA 0.577 45.699 45.100 0.036 0.000 0.659 279 G HN 1.765 nan 8.290 nan 0.000 0.533 280 V N -4.187 115.758 119.914 0.052 0.000 3.159 280 V HA 0.935 5.056 4.120 0.002 0.000 0.308 280 V C -2.563 173.542 176.094 0.018 0.000 1.190 280 V CA -2.206 60.112 62.300 0.030 0.000 1.037 280 V CB 2.329 34.173 31.823 0.036 0.000 1.060 280 V HN 0.110 nan 8.190 nan 0.000 0.437 281 P HA 0.311 nan 4.420 nan 0.000 0.275 281 P C 1.043 178.339 177.300 -0.006 0.000 1.228 281 P CA -0.215 62.870 63.100 -0.025 0.000 0.786 281 P CB 1.347 33.023 31.700 -0.040 0.000 0.927 282 L N 2.228 123.446 121.223 -0.009 0.000 2.129 282 L HA -0.247 4.094 4.340 0.002 0.000 0.212 282 L C 2.542 179.414 176.870 0.002 0.000 1.087 282 L CA 2.000 56.851 54.840 0.019 0.000 0.757 282 L CB -1.084 40.995 42.059 0.033 0.000 0.896 282 L HN 0.411 nan 8.230 nan 0.000 0.434 283 A N -0.566 122.242 122.820 -0.020 0.000 2.186 283 A HA -0.199 4.122 4.320 0.002 0.000 0.219 283 A C 2.366 179.930 177.584 -0.034 0.000 1.159 283 A CA 1.136 53.152 52.037 -0.036 0.000 0.680 283 A CB -0.469 18.497 19.000 -0.058 0.000 0.787 283 A HN 0.219 nan 8.150 nan 0.000 0.467 284 R N 0.777 121.263 120.500 -0.022 0.000 2.193 284 R HA 0.018 4.359 4.340 0.002 0.000 0.213 284 R C -0.414 175.871 176.300 -0.026 0.000 1.055 284 R CA 0.273 56.359 56.100 -0.022 0.000 0.995 284 R CB -0.455 29.838 30.300 -0.012 0.000 0.893 284 R HN 0.537 nan 8.270 nan 0.000 0.459 285 N N 1.569 120.256 118.700 -0.022 0.000 2.514 285 N HA -0.000 4.741 4.740 0.002 0.000 0.277 285 N C 0.831 176.321 175.510 -0.033 0.000 1.126 285 N CA 0.001 53.032 53.050 -0.032 0.000 0.978 285 N CB 1.160 39.630 38.487 -0.027 0.000 1.106 285 N HN 0.157 nan 8.380 nan 0.000 0.461 286 Q N 0.892 120.668 119.800 -0.039 0.000 2.061 286 Q HA -0.146 4.195 4.340 0.002 0.000 0.204 286 Q C 1.425 177.406 176.000 -0.032 0.000 0.984 286 Q CA 1.223 57.005 55.803 -0.036 0.000 0.846 286 Q CB -0.019 28.697 28.738 -0.038 0.000 0.902 286 Q HN 0.442 nan 8.270 nan 0.000 0.421 287 L N 0.536 121.740 121.223 -0.032 0.000 2.081 287 L HA -0.219 4.122 4.340 0.002 0.000 0.212 287 L C 2.132 178.991 176.870 -0.019 0.000 1.080 287 L CA 1.514 56.339 54.840 -0.025 0.000 0.754 287 L CB -0.718 41.326 42.059 -0.026 0.000 0.893 287 L HN 0.304 nan 8.230 nan 0.000 0.433 288 I N -1.089 119.471 120.570 -0.017 0.000 2.286 288 I HA -0.242 3.929 4.170 0.002 0.000 0.245 288 I C 2.429 178.533 176.117 -0.023 0.000 1.104 288 I CA 1.035 62.328 61.300 -0.012 0.000 1.397 288 I CB -0.950 37.047 38.000 -0.005 0.000 1.072 288 I HN 0.425 nan 8.210 nan 0.000 0.417 289 Q N 0.484 120.266 119.800 -0.031 0.000 2.170 289 Q HA -0.241 4.100 4.340 0.002 0.000 0.203 289 Q C 2.214 178.196 176.000 -0.031 0.000 0.976 289 Q CA 1.372 57.152 55.803 -0.039 0.000 0.858 289 Q CB -0.122 28.591 28.738 -0.043 0.000 0.907 289 Q HN 0.438 nan 8.270 nan 0.000 0.433 290 K N 1.344 121.729 120.400 -0.025 0.000 2.057 290 K HA -0.161 4.160 4.320 0.002 0.000 0.207 290 K C 1.812 178.404 176.600 -0.013 0.000 1.049 290 K CA 1.169 57.444 56.287 -0.019 0.000 0.931 290 K CB 0.149 32.637 32.500 -0.019 0.000 0.714 290 K HN 0.018 nan 8.250 nan 0.000 0.440 291 K N 0.597 120.990 120.400 -0.013 0.000 2.026 291 K HA -0.129 4.192 4.320 0.002 0.000 0.208 291 K C 2.182 178.780 176.600 -0.003 0.000 1.048 291 K CA 1.538 57.821 56.287 -0.007 0.000 0.929 291 K CB -0.192 32.304 32.500 -0.006 0.000 0.713 291 K HN 0.162 nan 8.250 nan 0.000 0.439 292 L N 0.579 121.794 121.223 -0.013 0.000 2.046 292 L HA -0.198 4.143 4.340 0.002 0.000 0.208 292 L C 2.635 179.510 176.870 0.008 0.000 1.077 292 L CA 1.149 55.980 54.840 -0.016 0.000 0.747 292 L CB -0.642 41.381 42.059 -0.060 0.000 0.896 292 L HN 0.222 nan 8.230 nan 0.000 0.432 293 A N -0.210 122.612 122.820 0.003 0.000 1.902 293 A HA -0.237 4.084 4.320 0.002 0.000 0.217 293 A C 1.966 179.568 177.584 0.031 0.000 1.181 293 A CA 1.997 54.046 52.037 0.021 0.000 0.623 293 A CB -0.500 18.500 19.000 0.001 0.000 0.818 293 A HN 0.356 nan 8.150 nan 0.000 0.443 294 D N -0.390 120.021 120.400 0.018 0.000 2.117 294 D HA -0.128 4.513 4.640 0.002 0.000 0.197 294 D C 2.099 178.416 176.300 0.030 0.000 0.987 294 D CA 1.422 55.433 54.000 0.019 0.000 0.829 294 D CB -0.336 40.469 40.800 0.008 0.000 0.961 294 D HN 0.503 nan 8.370 nan 0.000 0.460 295 M N -0.072 119.549 119.600 0.034 0.000 2.067 295 M HA -0.163 4.318 4.480 0.002 0.000 0.260 295 M C 2.240 178.582 176.300 0.071 0.000 1.069 295 M CA 0.947 56.274 55.300 0.045 0.000 1.117 295 M CB -0.308 32.321 32.600 0.048 0.000 1.334 295 M HN 0.025 nan 8.290 nan 0.000 0.407 296 L N 0.295 121.578 121.223 0.099 0.000 2.042 296 L HA -0.157 4.184 4.340 0.002 0.000 0.210 296 L C 2.307 179.244 176.870 0.112 0.000 1.076 296 L CA 2.016 56.942 54.840 0.145 0.000 0.749 296 L CB -0.982 41.197 42.059 0.201 0.000 0.893 296 L HN 0.244 nan 8.230 nan 0.000 0.432 297 T N -0.510 114.093 114.554 0.082 0.000 2.652 297 T HA -0.153 4.198 4.350 0.002 0.000 0.267 297 T C 1.735 176.458 174.700 0.039 0.000 1.039 297 T CA 1.590 63.725 62.100 0.058 0.000 1.153 297 T CB -0.199 68.691 68.868 0.038 0.000 0.863 297 T HN 0.351 nan 8.240 nan 0.000 0.428 298 E N 0.821 121.040 120.200 0.031 0.000 2.077 298 E HA -0.019 4.332 4.350 0.002 0.000 0.193 298 E C 2.300 178.907 176.600 0.011 0.000 0.989 298 E CA 0.721 57.130 56.400 0.015 0.000 0.800 298 E CB -0.451 29.256 29.700 0.011 0.000 0.746 298 E HN 0.522 nan 8.360 nan 0.000 0.452 299 I N 1.040 121.626 120.570 0.026 0.000 2.163 299 I HA -0.273 3.898 4.170 0.002 0.000 0.243 299 I C 2.309 178.440 176.117 0.023 0.000 1.085 299 I CA 1.423 62.734 61.300 0.019 0.000 1.347 299 I CB -0.505 37.522 38.000 0.046 0.000 1.044 299 I HN 0.075 nan 8.210 nan 0.000 0.408 300 T N 1.383 115.971 114.554 0.057 0.000 2.746 300 T HA -0.131 4.220 4.350 0.002 0.000 0.267 300 T C 1.959 176.705 174.700 0.077 0.000 1.039 300 T CA 1.252 63.404 62.100 0.086 0.000 1.142 300 T CB -0.352 68.557 68.868 0.069 0.000 0.866 300 T HN 0.240 nan 8.240 nan 0.000 0.444 301 L N 0.623 121.859 121.223 0.022 0.000 2.046 301 L HA -0.026 4.315 4.340 0.002 0.000 0.208 301 L C 2.999 179.859 176.870 -0.018 0.000 1.077 301 L CA 1.401 56.242 54.840 0.001 0.000 0.747 301 L CB -0.917 41.136 42.059 -0.010 0.000 0.896 301 L HN 0.365 nan 8.230 nan 0.000 0.432 302 G N -0.373 108.396 108.800 -0.051 0.000 2.403 302 G HA2 -0.163 3.798 3.960 0.002 0.000 0.216 302 G HA3 -0.163 3.798 3.960 0.002 0.000 0.216 302 G C 1.659 176.419 174.900 -0.233 0.000 1.154 302 G CA 0.234 45.255 45.100 -0.131 0.000 0.784 302 G HN 0.169 nan 8.290 nan 0.000 0.538 303 L N -0.404 120.710 121.223 -0.182 0.000 2.017 303 L HA -0.111 4.230 4.340 0.002 0.000 0.208 303 L C 2.750 179.399 176.870 -0.368 0.000 1.073 303 L CA 1.398 56.045 54.840 -0.322 0.000 0.745 303 L CB -0.337 41.636 42.059 -0.143 0.000 0.894 303 L HN 0.258 nan 8.230 nan 0.000 0.432 304 H N -1.182 117.782 119.070 -0.175 0.000 2.462 304 H HA -0.006 4.551 4.556 0.001 0.000 0.292 304 H C 2.078 177.335 175.328 -0.118 0.000 1.049 304 H CA 0.996 56.978 56.048 -0.109 0.000 1.334 304 H CB -0.039 29.693 29.762 -0.050 0.000 1.404 304 H HN 0.352 nan 8.280 nan 0.000 0.544 305 A N -0.230 122.553 122.820 -0.062 0.000 1.872 305 A HA -0.143 4.178 4.320 0.002 0.000 0.214 305 A C 2.448 179.936 177.584 -0.159 0.000 1.187 305 A CA 1.272 53.260 52.037 -0.081 0.000 0.614 305 A CB -1.014 17.932 19.000 -0.091 0.000 0.826 305 A HN 0.523 nan 8.150 nan 0.000 0.442 306 C N -1.128 117.945 119.300 -0.379 0.000 2.413 306 C HA -0.093 4.368 4.460 0.002 0.000 0.276 306 C C 2.574 177.432 174.990 -0.220 0.000 1.248 306 C CA 1.219 59.877 59.018 -0.600 0.000 1.742 306 C CB -1.443 25.333 27.740 -1.608 0.000 2.017 306 C HN 0.696 nan 8.230 nan 0.000 0.481 307 L N 1.227 122.339 121.223 -0.185 0.000 2.012 307 L HA -0.192 4.149 4.340 0.002 0.000 0.210 307 L C 2.609 179.581 176.870 0.170 0.000 1.073 307 L CA 2.364 57.306 54.840 0.170 0.000 0.748 307 L CB -0.909 41.170 42.059 0.032 0.000 0.891 307 L HN 0.309 nan 8.230 nan 0.000 0.431 308 Q N -0.559 119.289 119.800 0.080 0.000 2.061 308 Q HA -0.241 4.100 4.340 0.002 0.000 0.204 308 Q C 2.119 178.189 176.000 0.116 0.000 0.984 308 Q CA 2.406 58.260 55.803 0.086 0.000 0.846 308 Q CB -0.774 27.997 28.738 0.054 0.000 0.902 308 Q HN 0.529 nan 8.270 nan 0.000 0.421 309 L N -0.114 121.190 121.223 0.136 0.000 2.046 309 L HA 0.026 4.367 4.340 0.002 0.000 0.208 309 L C 2.075 179.109 176.870 0.274 0.000 1.077 309 L CA 2.436 57.390 54.840 0.191 0.000 0.747 309 L CB -1.183 41.007 42.059 0.218 0.000 0.896 309 L HN 0.335 nan 8.230 nan 0.000 0.432 310 G N -0.910 108.153 108.800 0.437 0.000 2.422 310 G HA2 -0.237 3.724 3.960 0.002 0.000 0.218 310 G HA3 -0.237 3.724 3.960 0.002 0.000 0.218 310 G C 1.650 176.652 174.900 0.170 0.000 1.146 310 G CA 0.463 45.814 45.100 0.417 0.000 0.769 310 G HN 0.257 nan 8.290 nan 0.000 0.547 311 R N 0.120 120.713 120.500 0.155 0.000 2.075 311 R HA 0.130 4.471 4.340 0.002 0.000 0.232 311 R C 2.668 179.002 176.300 0.057 0.000 1.126 311 R CA 0.489 56.643 56.100 0.089 0.000 0.963 311 R CB -1.097 29.254 30.300 0.084 0.000 0.858 311 R HN 0.397 nan 8.270 nan 0.000 0.435 312 L N 0.684 121.945 121.223 0.063 0.000 2.083 312 L HA -0.162 4.179 4.340 0.002 0.000 0.209 312 L C 2.625 179.505 176.870 0.016 0.000 1.083 312 L CA 1.359 56.223 54.840 0.041 0.000 0.752 312 L CB -0.405 41.683 42.059 0.049 0.000 0.899 312 L HN 0.153 nan 8.230 nan 0.000 0.433 313 K N 0.164 120.562 120.400 -0.004 0.000 2.032 313 K HA -0.214 4.107 4.320 0.002 0.000 0.209 313 K C 1.619 178.187 176.600 -0.054 0.000 1.048 313 K CA 1.789 58.035 56.287 -0.069 0.000 0.927 313 K CB -0.002 32.369 32.500 -0.215 0.000 0.712 313 K HN 0.229 nan 8.250 nan 0.000 0.441 314 D N 0.416 120.794 120.400 -0.037 0.000 2.350 314 D HA -0.110 4.531 4.640 0.002 0.000 0.216 314 D C 1.000 177.297 176.300 -0.006 0.000 0.968 314 D CA 0.997 54.983 54.000 -0.023 0.000 0.894 314 D CB 0.190 40.983 40.800 -0.011 0.000 0.909 314 D HN 0.435 nan 8.370 nan 0.000 0.520 315 Q N -0.018 119.783 119.800 0.002 0.000 2.247 315 Q HA 0.074 4.415 4.340 0.002 0.000 0.204 315 Q C -0.594 175.412 176.000 0.010 0.000 0.872 315 Q CA -0.151 55.657 55.803 0.009 0.000 0.951 315 Q CB 0.665 29.412 28.738 0.016 0.000 1.099 315 Q HN 0.034 nan 8.270 nan 0.000 0.501 316 D N 0.796 121.198 120.400 0.004 0.000 2.723 316 D HA -0.171 4.470 4.640 0.002 0.000 0.236 316 D C -0.225 176.084 176.300 0.016 0.000 1.138 316 D CA 0.872 54.878 54.000 0.010 0.000 0.676 316 D CB -0.475 40.334 40.800 0.015 0.000 1.069 316 D HN 0.221 nan 8.370 nan 0.000 0.430 317 K N -0.875 119.534 120.400 0.015 0.000 2.536 317 K HA 0.458 4.779 4.320 0.002 0.000 0.203 317 K C 0.039 176.655 176.600 0.026 0.000 1.063 317 K CA -0.168 56.133 56.287 0.023 0.000 1.063 317 K CB 1.236 33.751 32.500 0.024 0.000 0.843 317 K HN 0.196 nan 8.250 nan 0.000 0.521 318 A N 1.431 124.264 122.820 0.020 0.000 2.289 318 A HA 0.697 5.018 4.320 0.002 0.000 0.298 318 A C -0.152 177.453 177.584 0.034 0.000 1.208 318 A CA -0.435 51.618 52.037 0.026 0.000 0.845 318 A CB 0.562 19.567 19.000 0.007 0.000 1.125 318 A HN 0.254 nan 8.150 nan 0.000 0.517 319 A N 3.900 126.747 122.820 0.045 0.000 2.306 319 A HA 0.735 5.056 4.320 0.002 0.000 0.330 319 A C -1.755 175.868 177.584 0.065 0.000 1.146 319 A CA -1.787 50.284 52.037 0.058 0.000 0.827 319 A CB 0.503 19.539 19.000 0.061 0.000 1.178 319 A HN 0.525 nan 8.150 nan 0.000 0.490 320 P HA -0.167 nan 4.420 nan 0.000 0.216 320 P C 0.748 178.111 177.300 0.105 0.000 1.150 320 P CA 1.484 64.636 63.100 0.087 0.000 0.843 320 P CB 0.271 32.082 31.700 0.186 0.000 0.787 321 E N -1.282 118.988 120.200 0.118 0.000 2.110 321 E HA -0.138 4.213 4.350 0.002 0.000 0.193 321 E C 1.981 178.623 176.600 0.069 0.000 0.988 321 E CA 1.221 57.686 56.400 0.109 0.000 0.804 321 E CB -0.869 28.889 29.700 0.096 0.000 0.745 321 E HN 0.281 nan 8.360 nan 0.000 0.458 322 M N -0.261 119.373 119.600 0.057 0.000 2.080 322 M HA -0.174 4.307 4.480 0.002 0.000 0.260 322 M C 2.106 178.423 176.300 0.028 0.000 1.068 322 M CA 1.173 56.497 55.300 0.041 0.000 1.109 322 M CB -0.289 32.341 32.600 0.050 0.000 1.342 322 M HN 0.020 nan 8.290 nan 0.000 0.405 323 V N -0.626 119.312 119.914 0.040 0.000 2.427 323 V HA -0.216 3.905 4.120 0.002 0.000 0.248 323 V C 2.352 178.409 176.094 -0.061 0.000 1.051 323 V CA 1.872 64.185 62.300 0.021 0.000 1.048 323 V CB -0.651 31.196 31.823 0.040 0.000 0.666 323 V HN 0.418 nan 8.190 nan 0.000 0.456 324 S N -0.090 115.596 115.700 -0.023 0.000 2.356 324 S HA -0.168 4.303 4.470 0.002 0.000 0.223 324 S C 1.930 176.430 174.600 -0.168 0.000 1.032 324 S CA 1.792 59.942 58.200 -0.084 0.000 1.005 324 S CB -0.407 62.934 63.200 0.235 0.000 0.867 324 S HN 0.545 nan 8.310 nan 0.000 0.449 325 L N 1.229 122.413 121.223 -0.065 0.000 1.990 325 L HA -0.142 4.199 4.340 0.002 0.000 0.213 325 L C 2.024 178.825 176.870 -0.116 0.000 1.072 325 L CA 1.579 56.376 54.840 -0.072 0.000 0.755 325 L CB -0.244 41.797 42.059 -0.030 0.000 0.889 325 L HN 0.311 nan 8.230 nan 0.000 0.432 326 L N -0.672 120.481 121.223 -0.116 0.000 2.179 326 L HA -0.145 4.196 4.340 0.002 0.000 0.208 326 L C 2.687 179.451 176.870 -0.175 0.000 1.096 326 L CA 0.564 55.321 54.840 -0.139 0.000 0.779 326 L CB -0.595 41.380 42.059 -0.141 0.000 0.922 326 L HN 0.243 nan 8.230 nan 0.000 0.443 327 K N 0.963 121.230 120.400 -0.222 0.000 2.002 327 K HA -0.201 4.120 4.320 0.002 0.000 0.209 327 K C 2.197 178.642 176.600 -0.259 0.000 1.048 327 K CA 1.505 57.639 56.287 -0.255 0.000 0.930 327 K CB -0.179 32.093 32.500 -0.380 0.000 0.714 327 K HN 0.168 nan 8.250 nan 0.000 0.438 328 R N 0.691 120.971 120.500 -0.367 0.000 2.073 328 R HA -0.179 4.163 4.340 0.002 0.000 0.234 328 R C 2.111 178.290 176.300 -0.202 0.000 1.134 328 R CA 2.118 58.011 56.100 -0.344 0.000 0.952 328 R CB -0.367 29.692 30.300 -0.402 0.000 0.850 328 R HN 0.198 nan 8.270 nan 0.000 0.433 329 N N 0.203 118.816 118.700 -0.144 0.000 2.039 329 N HA -0.170 4.571 4.740 0.002 0.000 0.193 329 N C 1.304 176.801 175.510 -0.022 0.000 1.044 329 N CA 2.383 55.403 53.050 -0.050 0.000 0.847 329 N CB -0.256 38.193 38.487 -0.063 0.000 1.030 329 N HN 0.373 nan 8.380 nan 0.000 0.422 330 N N -0.914 117.746 118.700 -0.067 0.000 2.166 330 N HA -0.125 4.616 4.740 0.002 0.000 0.186 330 N C 1.612 177.107 175.510 -0.025 0.000 1.019 330 N CA 1.233 54.246 53.050 -0.062 0.000 0.856 330 N CB -0.175 38.244 38.487 -0.114 0.000 0.993 330 N HN 0.335 nan 8.380 nan 0.000 0.426 331 C N 0.300 119.593 119.300 -0.011 0.000 2.446 331 C HA -0.003 4.458 4.460 0.002 0.000 0.277 331 C C 2.874 177.898 174.990 0.057 0.000 1.275 331 C CA 0.663 59.693 59.018 0.019 0.000 1.727 331 C CB -1.424 26.333 27.740 0.029 0.000 2.010 331 C HN 0.576 nan 8.230 nan 0.000 0.486 332 G N 0.453 109.335 108.800 0.136 0.000 2.421 332 G HA2 -0.208 3.754 3.960 0.002 0.000 0.216 332 G HA3 -0.208 3.754 3.960 0.002 0.000 0.216 332 G C 1.622 176.543 174.900 0.034 0.000 1.171 332 G CA 0.968 46.137 45.100 0.115 0.000 0.775 332 G HN 0.422 nan 8.290 nan 0.000 0.543 333 K N 0.832 121.256 120.400 0.040 0.000 2.097 333 K HA 0.169 4.490 4.320 0.002 0.000 0.206 333 K C 2.786 179.389 176.600 0.005 0.000 1.049 333 K CA 1.159 57.454 56.287 0.014 0.000 0.933 333 K CB -0.582 31.923 32.500 0.008 0.000 0.717 333 K HN 0.234 nan 8.250 nan 0.000 0.442 334 A N 0.568 123.390 122.820 0.003 0.000 1.933 334 A HA -0.145 4.177 4.320 0.002 0.000 0.218 334 A C 2.180 179.767 177.584 0.006 0.000 1.175 334 A CA 1.277 53.315 52.037 0.002 0.000 0.628 334 A CB -0.646 18.354 19.000 0.000 0.000 0.814 334 A HN 0.263 nan 8.150 nan 0.000 0.444 335 L N -0.563 120.660 121.223 0.000 0.000 2.017 335 L HA -0.204 4.137 4.340 0.002 0.000 0.208 335 L C 2.033 178.899 176.870 -0.007 0.000 1.073 335 L CA 1.823 56.659 54.840 -0.006 0.000 0.745 335 L CB -0.477 41.568 42.059 -0.024 0.000 0.894 335 L HN 0.366 nan 8.230 nan 0.000 0.432 336 D N -0.071 120.322 120.400 -0.012 0.000 2.144 336 D HA -0.183 4.458 4.640 0.002 0.000 0.199 336 D C 2.205 178.504 176.300 -0.002 0.000 0.984 336 D CA 1.276 55.268 54.000 -0.012 0.000 0.834 336 D CB -0.066 40.725 40.800 -0.015 0.000 0.955 336 D HN 0.359 nan 8.370 nan 0.000 0.465 337 I N 1.133 121.706 120.570 0.005 0.000 2.179 337 I HA -0.258 3.913 4.170 0.002 0.000 0.242 337 I C 2.473 178.601 176.117 0.018 0.000 1.088 337 I CA 1.085 62.392 61.300 0.011 0.000 1.357 337 I CB -0.165 37.843 38.000 0.013 0.000 1.051 337 I HN -0.077 nan 8.210 nan 0.000 0.409 338 A N 0.645 123.480 122.820 0.025 0.000 1.933 338 A HA -0.203 4.119 4.320 0.002 0.000 0.218 338 A C 2.360 179.965 177.584 0.035 0.000 1.175 338 A CA 1.479 53.544 52.037 0.046 0.000 0.628 338 A CB -0.535 18.508 19.000 0.071 0.000 0.814 338 A HN 0.316 nan 8.150 nan 0.000 0.444 339 R N -1.042 119.468 120.500 0.017 0.000 2.075 339 R HA -0.094 4.247 4.340 0.002 0.000 0.232 339 R C 2.458 178.758 176.300 -0.001 0.000 1.126 339 R CA 1.327 57.430 56.100 0.005 0.000 0.963 339 R CB -0.233 30.063 30.300 -0.006 0.000 0.858 339 R HN 0.485 nan 8.270 nan 0.000 0.435 340 Q N 0.223 120.023 119.800 0.000 0.000 2.050 340 Q HA -0.083 4.258 4.340 0.002 0.000 0.202 340 Q C 2.211 178.209 176.000 -0.004 0.000 0.980 340 Q CA 1.802 57.603 55.803 -0.003 0.000 0.840 340 Q CB -0.333 28.405 28.738 -0.000 0.000 0.898 340 Q HN 0.339 nan 8.270 nan 0.000 0.424 341 A N 1.302 124.124 122.820 0.004 0.000 1.908 341 A HA -0.220 4.101 4.320 0.002 0.000 0.218 341 A C 2.164 179.734 177.584 -0.024 0.000 1.181 341 A CA 1.621 53.658 52.037 -0.000 0.000 0.627 341 A CB -0.487 18.527 19.000 0.023 0.000 0.818 341 A HN 0.132 nan 8.150 nan 0.000 0.445 342 R N 0.257 120.750 120.500 -0.011 0.000 2.091 342 R HA -0.161 4.180 4.340 0.002 0.000 0.238 342 R C 1.858 178.124 176.300 -0.057 0.000 1.136 342 R CA 1.971 58.053 56.100 -0.031 0.000 0.959 342 R CB -0.915 29.381 30.300 -0.007 0.000 0.856 342 R HN 0.699 nan 8.270 nan 0.000 0.437 343 D N -0.117 120.261 120.400 -0.036 0.000 2.144 343 D HA -0.151 4.490 4.640 0.002 0.000 0.199 343 D C 1.817 178.095 176.300 -0.037 0.000 0.984 343 D CA 1.035 55.015 54.000 -0.034 0.000 0.834 343 D CB 0.105 40.894 40.800 -0.019 0.000 0.955 343 D HN 0.264 nan 8.370 nan 0.000 0.465 344 M N 0.000 119.579 119.600 -0.036 0.000 2.296 344 M HA -0.056 4.425 4.480 0.002 0.000 0.265 344 M C 1.911 178.180 176.300 -0.051 0.000 1.064 344 M CA 0.679 55.970 55.300 -0.016 0.000 1.109 344 M CB 0.159 32.760 32.600 0.002 0.000 1.396 344 M HN 0.041 nan 8.290 nan 0.000 0.430 345 L N -0.401 120.699 121.223 -0.204 0.000 2.591 345 L HA 0.188 4.529 4.340 0.002 0.000 0.228 345 L C 1.365 178.052 176.870 -0.306 0.000 1.133 345 L CA 0.042 54.573 54.840 -0.516 0.000 0.880 345 L CB -1.272 40.340 42.059 -0.745 0.000 1.033 345 L HN 0.501 nan 8.230 nan 0.000 0.450 346 G N 0.993 109.711 108.800 -0.136 0.000 2.582 346 G HA2 -0.375 3.586 3.960 0.002 0.000 0.288 346 G HA3 -0.375 3.586 3.960 0.002 0.000 0.288 346 G C 0.961 175.791 174.900 -0.116 0.000 1.247 346 G CA 0.082 45.133 45.100 -0.082 0.000 0.972 346 G HN 0.333 nan 8.290 nan 0.000 0.557 347 G N -0.101 108.647 108.800 -0.086 0.000 2.469 347 G HA2 -0.290 3.671 3.960 0.002 0.000 0.219 347 G HA3 -0.290 3.671 3.960 0.002 0.000 0.219 347 G C 1.571 176.387 174.900 -0.140 0.000 1.150 347 G CA 1.690 46.739 45.100 -0.085 0.000 0.763 347 G HN 0.754 nan 8.290 nan 0.000 0.561 348 N N 1.212 119.764 118.700 -0.246 0.000 2.272 348 N HA -0.101 4.640 4.740 0.002 0.000 0.185 348 N C 2.269 177.516 175.510 -0.438 0.000 1.014 348 N CA 1.173 53.945 53.050 -0.464 0.000 0.870 348 N CB -0.647 37.247 38.487 -0.988 0.000 0.975 348 N HN 0.345 nan 8.380 nan 0.000 0.433 349 G N 1.287 109.883 108.800 -0.340 0.000 2.498 349 G HA2 -0.156 3.805 3.960 0.002 0.000 0.219 349 G HA3 -0.156 3.805 3.960 0.002 0.000 0.219 349 G C 1.444 176.301 174.900 -0.071 0.000 1.119 349 G CA 0.466 45.446 45.100 -0.199 0.000 0.766 349 G HN 0.534 nan 8.290 nan 0.000 0.552 350 I N -1.555 118.978 120.570 -0.061 0.000 3.793 350 I HA 0.349 4.520 4.170 0.002 0.000 0.315 350 I C 0.861 176.986 176.117 0.014 0.000 1.275 350 I CA -0.281 61.008 61.300 -0.018 0.000 1.214 350 I CB 0.348 38.334 38.000 -0.024 0.000 1.018 350 I HN 0.008 nan 8.210 nan 0.000 0.439 351 S N 2.241 117.964 115.700 0.039 0.000 2.499 351 S HA 0.133 4.604 4.470 0.002 0.000 0.279 351 S C 0.968 175.615 174.600 0.079 0.000 1.219 351 S CA -0.348 57.903 58.200 0.086 0.000 1.062 351 S CB 0.815 64.122 63.200 0.179 0.000 0.978 351 S HN 0.529 nan 8.310 nan 0.000 0.489 352 D N 3.241 123.651 120.400 0.017 0.000 2.348 352 D HA -0.096 4.545 4.640 0.002 0.000 0.216 352 D C 1.160 177.326 176.300 -0.224 0.000 0.970 352 D CA 0.635 54.603 54.000 -0.054 0.000 0.889 352 D CB -0.170 40.607 40.800 -0.038 0.000 0.912 352 D HN 0.675 nan 8.370 nan 0.000 0.524 353 E N -0.897 119.208 120.200 -0.159 0.000 2.268 353 E HA -0.128 4.223 4.350 0.002 0.000 0.195 353 E C 0.655 176.950 176.600 -0.508 0.000 0.995 353 E CA 0.750 56.961 56.400 -0.315 0.000 0.836 353 E CB -0.201 29.390 29.700 -0.182 0.000 0.763 353 E HN 0.448 nan 8.360 nan 0.000 0.491 354 Y N -1.211 118.970 120.300 -0.199 0.000 2.457 354 Y HA 0.093 4.644 4.550 0.002 0.000 0.263 354 Y C 0.791 176.749 175.900 0.097 0.000 1.164 354 Y CA 0.435 58.506 58.100 -0.048 0.000 1.274 354 Y CB 0.334 38.765 38.460 -0.049 0.000 1.097 354 Y HN 0.137 nan 8.280 nan 0.000 0.523 355 H N -3.275 115.926 119.070 0.219 0.000 5.013 355 H HA -0.288 4.269 4.556 0.002 0.000 0.092 355 H C 1.957 177.454 175.328 0.283 0.000 0.584 355 H CA 1.633 57.808 56.048 0.213 0.000 1.167 355 H CB -1.537 28.404 29.762 0.299 0.000 0.604 355 H HN 0.275 nan 8.280 nan 0.000 0.631 356 V N 1.420 121.593 119.914 0.432 0.000 2.332 356 V HA -0.239 3.883 4.120 0.002 0.000 0.248 356 V C 2.669 178.892 176.094 0.214 0.000 1.055 356 V CA 2.138 64.645 62.300 0.343 0.000 1.038 356 V CB -0.678 31.267 31.823 0.204 0.000 0.651 356 V HN 0.292 nan 8.190 nan 0.000 0.450 357 I N 0.109 120.760 120.570 0.136 0.000 2.361 357 I HA -0.225 3.946 4.170 0.002 0.000 0.251 357 I C 2.553 178.708 176.117 0.063 0.000 1.133 357 I CA 1.796 63.142 61.300 0.077 0.000 1.413 357 I CB -0.427 37.603 38.000 0.050 0.000 1.073 357 I HN 0.206 nan 8.210 nan 0.000 0.424 358 R N -0.817 119.711 120.500 0.047 0.000 2.066 358 R HA -0.210 4.131 4.340 0.002 0.000 0.232 358 R C 2.304 178.544 176.300 -0.100 0.000 1.131 358 R CA 1.908 57.978 56.100 -0.049 0.000 0.955 358 R CB -0.463 29.766 30.300 -0.118 0.000 0.851 358 R HN 0.457 nan 8.270 nan 0.000 0.432 359 H N -0.329 118.740 119.070 -0.002 0.000 2.357 359 H HA 0.016 4.573 4.556 0.002 0.000 0.301 359 H C 1.983 177.306 175.328 -0.007 0.000 1.082 359 H CA 1.749 57.786 56.048 -0.019 0.000 1.342 359 H CB -0.043 29.724 29.762 0.008 0.000 1.389 359 H HN 0.428 nan 8.280 nan 0.000 0.511 360 A N 0.556 123.453 122.820 0.129 0.000 1.902 360 A HA -0.217 4.104 4.320 0.002 0.000 0.217 360 A C 2.277 179.876 177.584 0.025 0.000 1.181 360 A CA 1.796 53.872 52.037 0.064 0.000 0.623 360 A CB -0.574 18.457 19.000 0.052 0.000 0.818 360 A HN 0.319 nan 8.150 nan 0.000 0.443 361 M N -0.575 119.037 119.600 0.021 0.000 2.099 361 M HA -0.156 4.325 4.480 0.002 0.000 0.262 361 M C 1.982 178.269 176.300 -0.021 0.000 1.067 361 M CA 1.796 57.103 55.300 0.011 0.000 1.124 361 M CB -0.584 32.040 32.600 0.040 0.000 1.353 361 M HN 0.533 nan 8.290 nan 0.000 0.410 362 N N 0.473 119.148 118.700 -0.042 0.000 2.069 362 N HA -0.152 4.589 4.740 0.002 0.000 0.191 362 N C 1.568 177.023 175.510 -0.092 0.000 1.031 362 N CA 1.101 54.106 53.050 -0.076 0.000 0.852 362 N CB -0.282 38.144 38.487 -0.103 0.000 1.018 362 N HN 0.291 nan 8.380 nan 0.000 0.423 363 L N 0.739 121.931 121.223 -0.051 0.000 2.450 363 L HA -0.109 4.232 4.340 0.002 0.000 0.224 363 L C 2.211 179.022 176.870 -0.098 0.000 1.149 363 L CA 0.496 55.298 54.840 -0.063 0.000 0.816 363 L CB -0.215 41.838 42.059 -0.010 0.000 0.932 363 L HN 0.191 nan 8.230 nan 0.000 0.449 364 E N 0.889 121.033 120.200 -0.093 0.000 2.028 364 E HA -0.184 4.167 4.350 0.002 0.000 0.191 364 E C 2.260 178.759 176.600 -0.168 0.000 0.988 364 E CA 1.593 57.933 56.400 -0.100 0.000 0.799 364 E CB -0.110 29.547 29.700 -0.071 0.000 0.755 364 E HN 0.348 nan 8.360 nan 0.000 0.447 365 A N -0.006 122.678 122.820 -0.227 0.000 1.902 365 A HA -0.134 4.187 4.320 0.002 0.000 0.217 365 A C 2.471 179.662 177.584 -0.656 0.000 1.181 365 A CA 1.621 53.438 52.037 -0.367 0.000 0.623 365 A CB -0.752 18.051 19.000 -0.329 0.000 0.818 365 A HN 0.197 nan 8.150 nan 0.000 0.443 366 V N 0.857 120.391 119.914 -0.635 0.000 2.490 366 V HA -0.224 3.897 4.120 0.002 0.000 0.250 366 V C 2.279 178.174 176.094 -0.332 0.000 1.061 366 V CA 2.186 64.048 62.300 -0.730 0.000 1.064 366 V CB -1.048 30.599 31.823 -0.293 0.000 0.670 366 V HN 0.694 nan 8.190 nan 0.000 0.461 367 N N -0.512 118.078 118.700 -0.183 0.000 2.494 367 N HA -0.090 4.651 4.740 0.002 0.000 0.182 367 N C 1.605 177.121 175.510 0.010 0.000 1.076 367 N CA 1.302 54.335 53.050 -0.030 0.000 0.908 367 N CB 0.076 38.558 38.487 -0.007 0.000 0.967 367 N HN 0.458 nan 8.380 nan 0.000 0.449 368 T N -0.999 113.508 114.554 -0.079 0.000 2.988 368 T HA 0.086 4.437 4.350 0.002 0.000 0.240 368 T C 0.524 175.277 174.700 0.087 0.000 1.014 368 T CA 0.112 62.200 62.100 -0.020 0.000 1.155 368 T CB -0.173 68.634 68.868 -0.102 0.000 0.872 368 T HN 0.319 nan 8.240 nan 0.000 0.440 369 Y N 1.086 121.382 120.300 -0.007 0.000 2.296 369 Y HA 0.360 4.911 4.550 0.002 0.000 0.343 369 Y C 0.357 176.291 175.900 0.056 0.000 1.292 369 Y CA -1.221 56.886 58.100 0.012 0.000 1.490 369 Y CB 0.379 38.837 38.460 -0.003 0.000 1.359 369 Y HN 0.003 nan 8.280 nan 0.000 0.599 370 E N 0.424 120.774 120.200 0.250 0.000 2.476 370 E HA -0.175 4.176 4.350 0.002 0.000 0.251 370 E C 0.204 176.965 176.600 0.268 0.000 1.130 370 E CA 1.550 58.043 56.400 0.154 0.000 0.736 370 E CB -1.841 27.919 29.700 0.100 0.000 1.298 370 E HN 1.368 nan 8.360 nan 0.000 0.400 371 G N -0.001 108.905 108.800 0.178 0.000 3.409 371 G HA2 -0.117 3.844 3.960 0.002 0.000 0.686 371 G HA3 -0.117 3.844 3.960 0.002 0.000 0.686 371 G C 0.286 175.271 174.900 0.141 0.000 1.017 371 G CA 0.182 45.291 45.100 0.017 0.000 0.854 371 G HN 0.675 nan 8.290 nan 0.000 0.508 372 T N 0.571 115.171 114.554 0.077 0.000 2.802 372 T HA 0.302 4.653 4.350 0.002 0.000 0.305 372 T C 1.410 176.240 174.700 0.215 0.000 1.053 372 T CA 0.545 62.728 62.100 0.139 0.000 1.058 372 T CB 1.165 70.088 68.868 0.092 0.000 0.988 372 T HN 0.766 nan 8.240 nan 0.000 0.539 373 H N 0.644 119.788 119.070 0.124 0.000 2.352 373 H HA -0.113 4.444 4.556 0.002 0.000 0.299 373 H C 1.398 176.787 175.328 0.101 0.000 1.097 373 H CA 2.338 58.458 56.048 0.121 0.000 1.311 373 H CB -0.060 29.734 29.762 0.054 0.000 1.377 373 H HN 0.687 nan 8.280 nan 0.000 0.504 374 D N 0.312 120.832 120.400 0.199 0.000 2.183 374 D HA -0.100 4.541 4.640 0.002 0.000 0.203 374 D C 2.430 178.756 176.300 0.043 0.000 0.969 374 D CA 0.191 54.258 54.000 0.110 0.000 0.842 374 D CB 0.161 41.008 40.800 0.079 0.000 0.957 374 D HN 0.327 nan 8.370 nan 0.000 0.484 375 I N 1.294 121.890 120.570 0.044 0.000 2.226 375 I HA -0.219 3.952 4.170 0.002 0.000 0.245 375 I C 2.216 178.337 176.117 0.006 0.000 1.100 375 I CA 1.301 62.621 61.300 0.034 0.000 1.374 375 I CB -1.115 36.890 38.000 0.010 0.000 1.057 375 I HN 0.152 nan 8.210 nan 0.000 0.413 376 H N 0.581 119.688 119.070 0.061 0.000 2.456 376 H HA -0.021 4.536 4.556 0.002 0.000 0.296 376 H C 2.195 177.511 175.328 -0.020 0.000 1.079 376 H CA 1.395 57.460 56.048 0.029 0.000 1.322 376 H CB 0.007 29.744 29.762 -0.042 0.000 1.388 376 H HN 0.303 nan 8.280 nan 0.000 0.538 377 A N 1.005 123.852 122.820 0.044 0.000 1.898 377 A HA -0.111 4.210 4.320 0.002 0.000 0.216 377 A C 2.380 179.927 177.584 -0.062 0.000 1.181 377 A CA 0.911 52.941 52.037 -0.012 0.000 0.620 377 A CB -0.476 18.518 19.000 -0.009 0.000 0.819 377 A HN 0.160 nan 8.150 nan 0.000 0.442 378 L N -0.060 121.073 121.223 -0.150 0.000 2.083 378 L HA -0.090 4.251 4.340 0.002 0.000 0.209 378 L C 2.368 179.067 176.870 -0.285 0.000 1.083 378 L CA 1.262 55.859 54.840 -0.405 0.000 0.752 378 L CB -1.017 40.523 42.059 -0.867 0.000 0.899 378 L HN 0.396 nan 8.230 nan 0.000 0.433 379 I N -1.138 119.447 120.570 0.024 0.000 2.226 379 I HA -0.336 3.835 4.170 0.002 0.000 0.245 379 I C 2.354 178.549 176.117 0.129 0.000 1.100 379 I CA 1.153 62.598 61.300 0.241 0.000 1.374 379 I CB -0.199 37.980 38.000 0.298 0.000 1.057 379 I HN 0.203 nan 8.210 nan 0.000 0.413 380 L N 0.202 121.471 121.223 0.076 0.000 2.056 380 L HA -0.107 4.234 4.340 0.002 0.000 0.207 380 L C 2.696 179.576 176.870 0.016 0.000 1.078 380 L CA 1.461 56.330 54.840 0.048 0.000 0.749 380 L CB -1.126 40.950 42.059 0.029 0.000 0.901 380 L HN 0.303 nan 8.230 nan 0.000 0.433 381 G N -0.330 108.454 108.800 -0.027 0.000 2.440 381 G HA2 -0.288 3.674 3.960 0.002 0.000 0.218 381 G HA3 -0.288 3.674 3.960 0.002 0.000 0.218 381 G C 1.770 176.654 174.900 -0.027 0.000 1.154 381 G CA 0.573 45.644 45.100 -0.047 0.000 0.767 381 G HN 0.228 nan 8.290 nan 0.000 0.552 382 R N 0.580 121.074 120.500 -0.011 0.000 2.075 382 R HA 0.032 4.374 4.340 0.002 0.000 0.232 382 R C 2.841 179.172 176.300 0.052 0.000 1.126 382 R CA 1.405 57.532 56.100 0.045 0.000 0.963 382 R CB -0.391 30.000 30.300 0.151 0.000 0.858 382 R HN 0.290 nan 8.270 nan 0.000 0.435 383 A N 0.881 123.736 122.820 0.060 0.000 1.969 383 A HA -0.088 4.233 4.320 0.002 0.000 0.218 383 A C 2.114 179.719 177.584 0.035 0.000 1.169 383 A CA 1.115 53.184 52.037 0.054 0.000 0.635 383 A CB -0.309 18.730 19.000 0.065 0.000 0.810 383 A HN 0.337 nan 8.150 nan 0.000 0.445 384 I N -0.287 120.298 120.570 0.025 0.000 2.333 384 I HA -0.149 4.022 4.170 0.002 0.000 0.246 384 I C 2.679 178.803 176.117 0.012 0.000 1.106 384 I CA 1.773 63.082 61.300 0.016 0.000 1.411 384 I CB -0.328 37.677 38.000 0.008 0.000 1.082 384 I HN 0.515 nan 8.210 nan 0.000 0.420 385 T N -2.625 111.934 114.554 0.009 0.000 3.037 385 T HA 0.248 4.599 4.350 0.002 0.000 0.252 385 T C 1.645 176.353 174.700 0.013 0.000 1.073 385 T CA 0.593 62.697 62.100 0.007 0.000 1.091 385 T CB 0.550 69.417 68.868 -0.002 0.000 0.935 385 T HN 0.485 nan 8.240 nan 0.000 0.488 386 G N 1.401 110.213 108.800 0.020 0.000 2.159 386 G HA2 -0.186 3.776 3.960 0.002 0.000 0.256 386 G HA3 -0.186 3.776 3.960 0.002 0.000 0.256 386 G C -0.027 174.889 174.900 0.027 0.000 0.977 386 G CA 0.213 45.328 45.100 0.025 0.000 0.652 386 G HN 0.661 nan 8.290 nan 0.000 0.531 387 I N 0.872 121.456 120.570 0.024 0.000 2.406 387 I HA 0.325 4.496 4.170 0.002 0.000 0.290 387 I C 0.388 176.526 176.117 0.035 0.000 0.999 387 I CA -0.933 60.382 61.300 0.025 0.000 1.124 387 I CB 1.816 39.822 38.000 0.010 0.000 1.289 387 I HN 0.090 nan 8.210 nan 0.000 0.441 388 Q N 5.354 125.195 119.800 0.068 0.000 2.314 388 Q HA 0.387 4.728 4.340 0.002 0.000 0.258 388 Q C -0.392 175.648 176.000 0.067 0.000 0.954 388 Q CA -0.038 55.846 55.803 0.135 0.000 0.890 388 Q CB 1.755 30.611 28.738 0.197 0.000 1.210 388 Q HN 0.850 nan 8.270 nan 0.000 0.410 389 A N 4.236 127.035 122.820 -0.035 0.000 2.624 389 A HA 0.228 4.549 4.320 0.002 0.000 0.287 389 A C 0.420 177.935 177.584 -0.114 0.000 1.087 389 A CA -0.395 51.589 52.037 -0.088 0.000 0.964 389 A CB 0.031 18.946 19.000 -0.142 0.000 1.231 389 A HN 0.694 nan 8.150 nan 0.000 0.551 390 F N 1.725 121.670 119.950 -0.009 0.000 2.146 390 F HA -0.020 4.508 4.527 0.002 0.000 0.298 390 F C 1.943 177.739 175.800 -0.007 0.000 1.096 390 F CA 1.760 59.753 58.000 -0.010 0.000 1.275 390 F CB -0.365 38.622 39.000 -0.021 0.000 1.008 390 F HN 0.292 nan 8.300 nan 0.000 0.480 391 T N -2.052 112.622 114.554 0.201 0.000 2.919 391 T HA 0.855 5.206 4.350 0.002 0.000 0.282 391 T C -0.298 174.440 174.700 0.065 0.000 1.020 391 T CA -0.500 61.663 62.100 0.106 0.000 0.994 391 T CB 1.763 70.680 68.868 0.082 0.000 1.180 391 T HN 0.153 nan 8.240 nan 0.000 0.566 392 A N 0.000 122.846 122.820 0.044 0.000 2.254 392 A HA 0.000 4.321 4.320 0.002 0.000 0.244 392 A CA 0.000 52.054 52.037 0.029 0.000 0.836 392 A CB 0.000 19.013 19.000 0.022 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486