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 2ggk_1_B DATA FIRST_RESID 3 DATA SEQUENCE RQMILAVGQQ GPIARAETRE QVVGRLLDML TNAASRGVNF IVFPELALTT DATA SEQUENCE FFPRWHFTDE AELDSFYETE MPGPVVRPLF ETAAELGIGF NLGYAELVVE DATA SEQUENCE GGVKRRFNTS ILVDKSGKIV GKYRKIHLPG HKEYEAYRPF QHLEKRYFEP DATA SEQUENCE GDLGFPVYDV DAAKMGMFIC NDRRWPETWR VMGLKGAEII CGGYNTPTHN DATA SEQUENCE PPVPQHDHLT SFHHLLSMQA GSYQNGAWSA AAGKVGMEEG CMLLGHSCIV DATA SEQUENCE APTGEIVALT TTLEDEVITA ALDLDRCREL REHIFNFKAH RQPQHYGLIC DATA SEQUENCE EF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.287 176.300 -0.022 0.000 0.893 3 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 3 R CB 0.000 30.310 30.300 0.017 0.000 0.687 4 Q N 1.048 120.828 119.800 -0.033 0.000 2.359 4 Q HA 0.792 5.160 4.340 0.046 0.000 0.275 4 Q C 0.085 176.037 176.000 -0.079 0.000 1.082 4 Q CA -0.617 55.148 55.803 -0.063 0.000 0.849 4 Q CB 2.896 31.610 28.738 -0.040 0.000 1.377 4 Q HN 0.111 nan 8.270 nan 0.000 0.452 5 M N -1.198 118.332 119.600 -0.117 0.000 2.853 5 M HA 0.496 5.004 4.480 0.046 0.000 0.273 5 M C -1.975 174.248 176.300 -0.129 0.000 1.128 5 M CA -0.838 54.400 55.300 -0.104 0.000 0.814 5 M CB 1.271 33.806 32.600 -0.108 0.000 1.667 5 M HN 0.398 nan 8.290 nan 0.000 0.519 6 I N 2.361 122.882 120.570 -0.082 0.000 2.441 6 I HA 0.585 4.783 4.170 0.046 0.000 0.295 6 I C -1.336 174.750 176.117 -0.051 0.000 0.994 6 I CA -0.770 60.485 61.300 -0.075 0.000 1.144 6 I CB 1.767 39.744 38.000 -0.039 0.000 1.314 6 I HN 0.658 nan 8.210 nan 0.000 0.445 7 L N 5.849 127.035 121.223 -0.062 0.000 2.341 7 L HA 0.803 5.171 4.340 0.046 0.000 0.278 7 L C -0.369 176.508 176.870 0.011 0.000 1.005 7 L CA -0.291 54.540 54.840 -0.015 0.000 0.818 7 L CB 1.491 43.513 42.059 -0.061 0.000 1.259 7 L HN 0.724 nan 8.230 nan 0.000 0.418 8 A N 4.299 127.135 122.820 0.027 0.000 2.356 8 A HA 0.856 5.204 4.320 0.046 0.000 0.323 8 A C -1.406 176.179 177.584 0.001 0.000 1.119 8 A CA -0.580 51.460 52.037 0.006 0.000 0.790 8 A CB 1.757 20.739 19.000 -0.030 0.000 1.273 8 A HN 0.478 nan 8.150 nan 0.000 0.452 9 V N 0.906 120.834 119.914 0.023 0.000 2.448 9 V HA 0.617 4.765 4.120 0.046 0.000 0.295 9 V C 0.663 176.783 176.094 0.042 0.000 1.025 9 V CA 0.014 62.335 62.300 0.035 0.000 0.859 9 V CB 1.835 33.719 31.823 0.103 0.000 0.988 9 V HN 1.184 nan 8.190 nan 0.000 0.431 10 G N 3.942 112.772 108.800 0.049 0.000 3.288 10 G HA2 0.363 4.350 3.960 0.046 0.000 0.337 10 G HA3 0.363 4.350 3.960 0.046 0.000 0.337 10 G C -0.144 174.896 174.900 0.233 0.000 1.142 10 G CA -0.326 44.899 45.100 0.208 0.000 1.304 10 G HN 0.704 nan 8.290 nan 0.000 0.475 11 Q N 1.489 121.365 119.800 0.128 0.000 2.395 11 Q HA 0.146 4.514 4.340 0.046 0.000 0.271 11 Q C -0.315 175.716 176.000 0.052 0.000 1.026 11 Q CA 0.411 56.258 55.803 0.072 0.000 0.900 11 Q CB 0.741 29.515 28.738 0.059 0.000 1.266 11 Q HN 0.517 nan 8.270 nan 0.000 0.430 12 Q N 1.488 121.291 119.800 0.006 0.000 2.309 12 Q HA 0.499 4.866 4.340 0.046 0.000 0.264 12 Q C -0.199 175.790 176.000 -0.019 0.000 1.008 12 Q CA -0.516 55.279 55.803 -0.013 0.000 0.853 12 Q CB 2.012 30.732 28.738 -0.030 0.000 1.314 12 Q HN 0.873 nan 8.270 nan 0.000 0.448 13 G N 2.108 110.902 108.800 -0.010 0.000 2.588 13 G HA2 0.321 4.308 3.960 0.046 0.000 0.278 13 G HA3 0.321 4.308 3.960 0.046 0.000 0.278 13 G C -2.462 172.435 174.900 -0.005 0.000 1.307 13 G CA -1.039 44.057 45.100 -0.007 0.000 1.016 13 G HN 0.346 nan 8.290 nan 0.000 0.503 14 P HA 0.137 nan 4.420 nan 0.000 0.267 14 P C -0.453 176.869 177.300 0.036 0.000 1.200 14 P CA 0.312 63.422 63.100 0.017 0.000 0.772 14 P CB 0.595 32.310 31.700 0.024 0.000 0.855 15 I N 1.696 122.303 120.570 0.062 0.000 2.339 15 I HA 0.407 4.605 4.170 0.046 0.000 0.290 15 I C 0.644 176.844 176.117 0.137 0.000 0.994 15 I CA -0.829 60.526 61.300 0.091 0.000 1.191 15 I CB 1.390 39.453 38.000 0.105 0.000 1.343 15 I HN 0.314 nan 8.210 nan 0.000 0.458 16 A N 6.103 129.002 122.820 0.131 0.000 2.351 16 A HA 0.281 4.629 4.320 0.046 0.000 0.257 16 A C 1.464 179.187 177.584 0.231 0.000 1.087 16 A CA -0.280 51.858 52.037 0.169 0.000 0.798 16 A CB 0.366 19.439 19.000 0.121 0.000 1.033 16 A HN 0.918 nan 8.150 nan 0.000 0.488 17 R N 0.747 121.428 120.500 0.302 0.000 2.139 17 R HA -0.205 4.163 4.340 0.046 0.000 0.243 17 R C 1.468 177.912 176.300 0.241 0.000 1.145 17 R CA 1.977 58.299 56.100 0.371 0.000 0.976 17 R CB -0.176 30.290 30.300 0.276 0.000 0.866 17 R HN 0.785 nan 8.270 nan 0.000 0.449 18 A N -0.210 122.694 122.820 0.140 0.000 2.390 18 A HA 0.077 4.425 4.320 0.046 0.000 0.232 18 A C 0.322 177.938 177.584 0.054 0.000 1.233 18 A CA -0.406 51.674 52.037 0.070 0.000 0.907 18 A CB 0.103 19.125 19.000 0.037 0.000 0.967 18 A HN 0.414 nan 8.150 nan 0.000 0.512 19 E N 1.634 121.881 120.200 0.078 0.000 2.442 19 E HA 0.195 4.572 4.350 0.046 0.000 0.262 19 E C 0.387 177.011 176.600 0.040 0.000 1.004 19 E CA 0.490 56.923 56.400 0.055 0.000 0.928 19 E CB 0.517 30.258 29.700 0.069 0.000 0.937 19 E HN 0.464 nan 8.360 nan 0.000 0.446 20 T N 1.613 116.174 114.554 0.013 0.000 2.902 20 T HA 0.306 4.684 4.350 0.046 0.000 0.280 20 T C 1.058 175.755 174.700 -0.005 0.000 0.992 20 T CA -0.710 61.386 62.100 -0.006 0.000 1.015 20 T CB 1.363 70.219 68.868 -0.019 0.000 1.044 20 T HN 0.545 nan 8.240 nan 0.000 0.520 21 R N 0.203 120.693 120.500 -0.016 0.000 2.096 21 R HA -0.094 4.274 4.340 0.046 0.000 0.235 21 R C 2.441 178.724 176.300 -0.029 0.000 1.127 21 R CA 1.614 57.704 56.100 -0.017 0.000 0.968 21 R CB -0.357 29.931 30.300 -0.021 0.000 0.861 21 R HN 0.890 nan 8.270 nan 0.000 0.440 22 E N 1.293 121.475 120.200 -0.030 0.000 2.085 22 E HA -0.272 4.105 4.350 0.046 0.000 0.194 22 E C 1.909 178.488 176.600 -0.036 0.000 0.994 22 E CA 1.448 57.829 56.400 -0.033 0.000 0.801 22 E CB 0.106 29.789 29.700 -0.028 0.000 0.743 22 E HN 0.372 nan 8.360 nan 0.000 0.453 23 Q N -0.145 119.638 119.800 -0.028 0.000 2.050 23 Q HA -0.148 4.219 4.340 0.046 0.000 0.202 23 Q C 2.337 178.313 176.000 -0.041 0.000 0.980 23 Q CA 1.842 57.629 55.803 -0.028 0.000 0.840 23 Q CB 0.075 28.805 28.738 -0.013 0.000 0.898 23 Q HN 0.203 nan 8.270 nan 0.000 0.424 24 V N -0.075 119.815 119.914 -0.040 0.000 2.261 24 V HA -0.249 3.898 4.120 0.046 0.000 0.246 24 V C 2.216 178.239 176.094 -0.117 0.000 1.047 24 V CA 1.505 63.767 62.300 -0.064 0.000 1.015 24 V CB -0.589 31.211 31.823 -0.038 0.000 0.642 24 V HN 0.207 nan 8.190 nan 0.000 0.446 25 V N 1.089 120.938 119.914 -0.109 0.000 2.324 25 V HA -0.282 3.865 4.120 0.046 0.000 0.250 25 V C 2.635 178.644 176.094 -0.141 0.000 1.060 25 V CA 2.395 64.611 62.300 -0.141 0.000 1.042 25 V CB -1.493 30.275 31.823 -0.092 0.000 0.650 25 V HN 0.641 nan 8.190 nan 0.000 0.450 26 G N -0.665 108.077 108.800 -0.096 0.000 2.418 26 G HA2 -0.255 3.732 3.960 0.046 0.000 0.217 26 G HA3 -0.255 3.732 3.960 0.046 0.000 0.217 26 G C 1.731 176.576 174.900 -0.093 0.000 1.158 26 G CA 0.760 45.811 45.100 -0.081 0.000 0.771 26 G HN 0.445 nan 8.290 nan 0.000 0.545 27 R N -0.396 120.043 120.500 -0.101 0.000 2.096 27 R HA 0.084 4.452 4.340 0.046 0.000 0.235 27 R C 2.562 178.762 176.300 -0.166 0.000 1.127 27 R CA 0.859 56.895 56.100 -0.107 0.000 0.968 27 R CB -0.323 29.922 30.300 -0.092 0.000 0.861 27 R HN 0.344 nan 8.270 nan 0.000 0.440 28 L N 0.146 121.207 121.223 -0.270 0.000 2.131 28 L HA -0.104 4.263 4.340 0.046 0.000 0.206 28 L C 2.285 178.978 176.870 -0.295 0.000 1.087 28 L CA 0.758 55.318 54.840 -0.466 0.000 0.767 28 L CB -0.316 41.297 42.059 -0.742 0.000 0.917 28 L HN 0.186 nan 8.230 nan 0.000 0.441 29 L N -0.185 120.913 121.223 -0.208 0.000 1.989 29 L HA -0.283 4.084 4.340 0.046 0.000 0.211 29 L C 2.309 179.137 176.870 -0.070 0.000 1.071 29 L CA 1.360 56.125 54.840 -0.124 0.000 0.749 29 L CB -0.624 41.377 42.059 -0.097 0.000 0.890 29 L HN 0.290 nan 8.230 nan 0.000 0.431 30 D N -0.288 120.074 120.400 -0.064 0.000 2.126 30 D HA -0.276 4.392 4.640 0.046 0.000 0.190 30 D C 2.236 178.529 176.300 -0.011 0.000 1.001 30 D CA 1.684 55.664 54.000 -0.034 0.000 0.841 30 D CB -0.212 40.569 40.800 -0.032 0.000 0.949 30 D HN 0.274 nan 8.370 nan 0.000 0.446 31 M N -0.174 119.423 119.600 -0.005 0.000 2.117 31 M HA -0.121 4.386 4.480 0.046 0.000 0.262 31 M C 2.308 178.662 176.300 0.090 0.000 1.065 31 M CA 0.896 56.234 55.300 0.063 0.000 1.114 31 M CB -0.142 32.536 32.600 0.131 0.000 1.361 31 M HN 0.030 nan 8.290 nan 0.000 0.408 32 L N -0.688 120.590 121.223 0.092 0.000 2.187 32 L HA -0.233 4.135 4.340 0.046 0.000 0.213 32 L C 2.258 179.136 176.870 0.014 0.000 1.100 32 L CA 1.214 56.089 54.840 0.058 0.000 0.765 32 L CB -0.520 41.543 42.059 0.007 0.000 0.904 32 L HN 0.377 nan 8.230 nan 0.000 0.437 33 T N -0.848 113.710 114.554 0.007 0.000 2.735 33 T HA -0.136 4.241 4.350 0.046 0.000 0.256 33 T C 1.729 176.433 174.700 0.007 0.000 1.042 33 T CA 1.204 63.305 62.100 0.001 0.000 1.147 33 T CB -0.194 68.671 68.868 -0.005 0.000 0.865 33 T HN 0.350 nan 8.240 nan 0.000 0.421 34 N N 2.224 120.931 118.700 0.011 0.000 2.049 34 N HA -0.217 4.550 4.740 0.046 0.000 0.198 34 N C 1.993 177.511 175.510 0.013 0.000 1.030 34 N CA 2.385 55.443 53.050 0.014 0.000 0.870 34 N CB -0.692 37.807 38.487 0.021 0.000 1.045 34 N HN 0.373 nan 8.380 nan 0.000 0.434 35 A N 0.640 123.469 122.820 0.014 0.000 1.917 35 A HA -0.046 4.301 4.320 0.046 0.000 0.219 35 A C 2.566 180.150 177.584 0.001 0.000 1.182 35 A CA 2.749 54.789 52.037 0.004 0.000 0.633 35 A CB -1.275 17.719 19.000 -0.011 0.000 0.819 35 A HN 0.617 nan 8.150 nan 0.000 0.448 36 A N 0.073 122.893 122.820 0.001 0.000 1.858 36 A HA -0.129 4.218 4.320 0.046 0.000 0.216 36 A C 2.556 180.143 177.584 0.004 0.000 1.190 36 A CA 2.633 54.671 52.037 0.002 0.000 0.617 36 A CB -1.236 17.766 19.000 0.003 0.000 0.827 36 A HN 1.191 nan 8.150 nan 0.000 0.443 37 S N -0.134 115.569 115.700 0.005 0.000 2.392 37 S HA -0.253 4.244 4.470 0.046 0.000 0.232 37 S C 1.918 176.522 174.600 0.007 0.000 1.041 37 S CA 1.780 59.984 58.200 0.006 0.000 1.026 37 S CB -0.451 62.753 63.200 0.007 0.000 0.845 37 S HN 0.584 nan 8.310 nan 0.000 0.465 38 R N 0.612 121.116 120.500 0.007 0.000 2.313 38 R HA 0.245 4.612 4.340 0.046 0.000 0.199 38 R C 1.143 177.445 176.300 0.004 0.000 0.958 38 R CA 0.457 56.562 56.100 0.008 0.000 1.047 38 R CB -0.298 30.009 30.300 0.011 0.000 0.955 38 R HN 0.631 nan 8.270 nan 0.000 0.481 39 G N 1.111 109.912 108.800 0.002 0.000 2.368 39 G HA2 -0.214 3.774 3.960 0.046 0.000 0.290 39 G HA3 -0.214 3.774 3.960 0.046 0.000 0.290 39 G C -0.328 174.570 174.900 -0.003 0.000 1.098 39 G CA -0.204 44.896 45.100 0.000 0.000 1.073 39 G HN 0.116 nan 8.290 nan 0.000 0.511 40 V N 0.246 120.158 119.914 -0.003 0.000 2.532 40 V HA 0.396 4.543 4.120 0.046 0.000 0.295 40 V C 1.177 177.273 176.094 0.004 0.000 1.041 40 V CA -0.170 62.127 62.300 -0.004 0.000 0.926 40 V CB 1.836 33.652 31.823 -0.011 0.000 0.992 40 V HN 0.444 nan 8.190 nan 0.000 0.457 41 N N 2.353 121.065 118.700 0.020 0.000 2.432 41 N HA 0.216 4.983 4.740 0.046 0.000 0.174 41 N C -0.506 175.073 175.510 0.115 0.000 1.037 41 N CA 0.494 53.572 53.050 0.047 0.000 0.892 41 N CB 0.401 38.910 38.487 0.036 0.000 1.049 41 N HN 0.581 nan 8.380 nan 0.000 0.442 42 F N 0.218 120.128 119.950 -0.067 0.000 2.596 42 F HA 0.525 5.080 4.527 0.047 0.000 0.311 42 F C -1.815 173.918 175.800 -0.113 0.000 1.116 42 F CA -1.094 56.859 58.000 -0.077 0.000 0.957 42 F CB 1.512 40.461 39.000 -0.084 0.000 1.250 42 F HN -0.283 nan 8.300 nan 0.000 0.444 43 I N 6.505 126.799 120.570 -0.460 0.000 2.466 43 I HA 0.555 4.752 4.170 0.046 0.000 0.289 43 I C -1.528 174.208 176.117 -0.635 0.000 1.026 43 I CA -0.854 60.182 61.300 -0.439 0.000 1.078 43 I CB 1.662 39.356 38.000 -0.510 0.000 1.249 43 I HN 0.364 nan 8.210 nan 0.000 0.429 44 V N 7.901 127.623 119.914 -0.319 0.000 2.432 44 V HA 0.385 4.533 4.120 0.046 0.000 0.275 44 V C -0.372 175.556 176.094 -0.276 0.000 1.043 44 V CA -0.176 62.007 62.300 -0.194 0.000 0.925 44 V CB 1.039 32.888 31.823 0.043 0.000 0.985 44 V HN 0.423 nan 8.190 nan 0.000 0.466 45 F N 5.007 124.981 119.950 0.038 0.000 2.541 45 F HA 0.671 5.225 4.527 0.046 0.000 0.331 45 F C -2.031 173.775 175.800 0.011 0.000 1.057 45 F CA -2.833 55.169 58.000 0.004 0.000 0.975 45 F CB 1.075 40.063 39.000 -0.021 0.000 1.246 45 F HN 0.292 nan 8.300 nan 0.000 0.484 46 P HA 0.040 nan 4.420 nan 0.000 0.274 46 P C -0.641 176.716 177.300 0.094 0.000 1.260 46 P CA -0.516 62.622 63.100 0.063 0.000 0.793 46 P CB 0.409 32.098 31.700 -0.019 0.000 1.048 47 E N 1.294 121.534 120.200 0.066 0.000 2.452 47 E HA -0.017 4.361 4.350 0.046 0.000 0.261 47 E C -0.065 176.603 176.600 0.112 0.000 0.987 47 E CA -0.105 56.350 56.400 0.092 0.000 0.926 47 E CB -0.258 29.506 29.700 0.106 0.000 0.934 47 E HN 0.335 nan 8.360 nan 0.000 0.452 48 L N 2.700 124.001 121.223 0.130 0.000 3.795 48 L HA -0.301 4.066 4.340 0.046 0.000 0.489 48 L C 0.735 177.717 176.870 0.187 0.000 1.259 48 L CA 0.395 55.346 54.840 0.186 0.000 0.765 48 L CB -1.466 40.725 42.059 0.220 0.000 1.519 48 L HN 0.633 nan 8.230 nan 0.000 0.842 49 A N 0.066 122.987 122.820 0.168 0.000 2.251 49 A HA 0.292 4.639 4.320 0.046 0.000 0.209 49 A C 1.691 179.318 177.584 0.073 0.000 1.187 49 A CA 0.416 52.512 52.037 0.100 0.000 0.823 49 A CB 0.059 19.108 19.000 0.082 0.000 0.846 49 A HN 0.616 nan 8.150 nan 0.000 0.486 50 L N -0.329 120.976 121.223 0.136 0.000 2.590 50 L HA 0.150 4.517 4.340 0.046 0.000 0.227 50 L C 0.896 177.851 176.870 0.141 0.000 1.099 50 L CA 0.791 55.695 54.840 0.107 0.000 0.872 50 L CB 0.272 42.405 42.059 0.123 0.000 1.088 50 L HN 0.511 nan 8.230 nan 0.000 0.479 51 T N -5.491 109.192 114.554 0.215 0.000 2.864 51 T HA 0.239 4.617 4.350 0.046 0.000 0.299 51 T C -0.102 174.783 174.700 0.308 0.000 1.166 51 T CA -0.497 61.785 62.100 0.302 0.000 1.007 51 T CB 1.990 71.147 68.868 0.481 0.000 1.219 51 T HN -0.201 nan 8.240 nan 0.000 0.506 52 T N 0.792 115.554 114.554 0.347 0.000 2.854 52 T HA 0.157 4.534 4.350 0.046 0.000 0.336 52 T C -0.363 174.519 174.700 0.303 0.000 1.095 52 T CA -0.083 62.208 62.100 0.318 0.000 1.118 52 T CB -0.433 68.681 68.868 0.409 0.000 1.025 52 T HN 0.505 nan 8.240 nan 0.000 0.549 53 F N 6.619 126.558 119.950 -0.019 0.000 2.600 53 F HA 0.258 4.811 4.527 0.045 0.000 0.345 53 F C 0.759 176.331 175.800 -0.379 0.000 1.271 53 F CA -1.655 56.225 58.000 -0.199 0.000 1.138 53 F CB -0.872 37.989 39.000 -0.232 0.000 1.449 53 F HN 0.627 nan 8.300 nan 0.000 0.645 54 F N 3.366 122.986 119.950 -0.549 0.000 2.293 54 F HA 0.157 4.712 4.527 0.046 0.000 0.300 54 F C -1.227 174.326 175.800 -0.412 0.000 1.086 54 F CA -0.270 57.432 58.000 -0.498 0.000 1.375 54 F CB -2.431 36.005 39.000 -0.940 0.000 1.045 54 F HN 0.186 nan 8.300 nan 0.000 0.516 55 P HA -0.162 nan 4.420 nan 0.000 0.231 55 P C 1.014 178.061 177.300 -0.421 0.000 1.158 55 P CA 1.313 64.020 63.100 -0.655 0.000 0.763 55 P CB -0.360 30.709 31.700 -1.053 0.000 0.805 56 R N -1.859 118.296 120.500 -0.575 0.000 2.285 56 R HA -0.049 4.318 4.340 0.046 0.000 0.213 56 R C 0.172 176.315 176.300 -0.261 0.000 1.068 56 R CA 0.594 56.477 56.100 -0.361 0.000 1.004 56 R CB -0.272 29.706 30.300 -0.536 0.000 0.873 56 R HN 0.135 nan 8.270 nan 0.000 0.467 57 W N 0.854 122.270 121.300 0.193 0.000 2.761 57 W HA 0.290 4.977 4.660 0.046 0.000 0.340 57 W C -0.346 176.355 176.519 0.302 0.000 1.072 57 W CA -1.375 56.065 57.345 0.158 0.000 1.215 57 W CB 0.593 29.974 29.460 -0.132 0.000 1.420 57 W HN 0.002 nan 8.180 nan 0.000 0.519 58 H N 2.329 121.656 119.070 0.428 0.000 2.878 58 H HA 0.176 4.759 4.556 0.046 0.000 0.290 58 H C -1.250 174.184 175.328 0.177 0.000 1.065 58 H CA 0.299 56.572 56.048 0.376 0.000 1.477 58 H CB 0.252 30.159 29.762 0.243 0.000 1.484 58 H HN 0.110 nan 8.280 nan 0.000 0.504 59 F N 2.852 122.684 119.950 -0.196 0.000 2.404 59 F HA 0.079 4.633 4.527 0.046 0.000 0.345 59 F C 1.607 177.238 175.800 -0.281 0.000 1.110 59 F CA -0.159 57.734 58.000 -0.178 0.000 1.130 59 F CB 1.937 40.839 39.000 -0.165 0.000 1.129 59 F HN 0.576 nan 8.300 nan 0.000 0.500 60 T N -2.620 111.947 114.554 0.021 0.000 3.040 60 T HA 0.151 4.529 4.350 0.046 0.000 0.266 60 T C -0.331 174.407 174.700 0.063 0.000 1.005 60 T CA -0.197 61.931 62.100 0.047 0.000 0.906 60 T CB -0.064 68.845 68.868 0.067 0.000 1.082 60 T HN 0.431 nan 8.240 nan 0.000 0.531 61 D N 1.094 121.556 120.400 0.105 0.000 2.542 61 D HA 0.216 4.883 4.640 0.046 0.000 0.252 61 D C 0.688 177.031 176.300 0.072 0.000 1.222 61 D CA -0.353 53.693 54.000 0.076 0.000 0.895 61 D CB 2.286 43.125 40.800 0.065 0.000 1.207 61 D HN 0.266 nan 8.370 nan 0.000 0.558 62 E N 2.950 123.155 120.200 0.009 0.000 2.085 62 E HA -0.205 4.172 4.350 0.046 0.000 0.194 62 E C 1.585 178.140 176.600 -0.075 0.000 0.994 62 E CA 1.500 57.870 56.400 -0.051 0.000 0.801 62 E CB 0.222 29.886 29.700 -0.061 0.000 0.743 62 E HN 0.505 nan 8.360 nan 0.000 0.453 63 A N 0.812 123.604 122.820 -0.046 0.000 1.902 63 A HA -0.228 4.120 4.320 0.046 0.000 0.217 63 A C 2.078 179.629 177.584 -0.055 0.000 1.181 63 A CA 1.789 53.791 52.037 -0.059 0.000 0.623 63 A CB -0.609 18.364 19.000 -0.044 0.000 0.818 63 A HN 0.344 nan 8.150 nan 0.000 0.443 64 E N -0.201 120.003 120.200 0.007 0.000 2.077 64 E HA -0.168 4.210 4.350 0.046 0.000 0.193 64 E C 1.796 178.455 176.600 0.098 0.000 0.989 64 E CA 1.341 57.790 56.400 0.082 0.000 0.800 64 E CB -0.412 29.409 29.700 0.201 0.000 0.746 64 E HN 0.437 nan 8.360 nan 0.000 0.452 65 L N 0.788 121.978 121.223 -0.055 0.000 2.046 65 L HA -0.134 4.234 4.340 0.046 0.000 0.208 65 L C 1.435 178.165 176.870 -0.232 0.000 1.077 65 L CA 2.142 56.703 54.840 -0.465 0.000 0.747 65 L CB -0.614 41.070 42.059 -0.624 0.000 0.896 65 L HN 0.050 nan 8.230 nan 0.000 0.432 66 D N -0.745 119.534 120.400 -0.201 0.000 2.218 66 D HA -0.156 4.512 4.640 0.046 0.000 0.204 66 D C 2.439 178.702 176.300 -0.061 0.000 0.976 66 D CA 1.351 55.237 54.000 -0.191 0.000 0.853 66 D CB -0.170 40.514 40.800 -0.194 0.000 0.939 66 D HN 0.598 nan 8.370 nan 0.000 0.481 67 S N -0.460 115.147 115.700 -0.155 0.000 2.442 67 S HA -0.133 4.364 4.470 0.046 0.000 0.236 67 S C 1.639 176.014 174.600 -0.375 0.000 1.007 67 S CA 0.390 58.425 58.200 -0.275 0.000 0.965 67 S CB -0.726 62.237 63.200 -0.394 0.000 0.773 67 S HN 0.184 nan 8.310 nan 0.000 0.504 68 F N 0.583 120.377 119.950 -0.259 0.000 2.811 68 F HA 0.379 4.933 4.527 0.046 0.000 0.301 68 F C 0.309 175.902 175.800 -0.344 0.000 1.151 68 F CA -0.401 57.327 58.000 -0.452 0.000 1.412 68 F CB -0.202 38.051 39.000 -1.244 0.000 1.113 68 F HN 0.146 nan 8.300 nan 0.000 0.579 69 Y N 0.128 120.374 120.300 -0.089 0.000 2.487 69 Y HA 0.408 4.985 4.550 0.045 0.000 0.337 69 Y C 0.285 176.221 175.900 0.061 0.000 1.076 69 Y CA -1.737 56.391 58.100 0.047 0.000 1.115 69 Y CB 0.793 39.265 38.460 0.020 0.000 1.235 69 Y HN -0.199 nan 8.280 nan 0.000 0.468 70 E N 0.401 120.788 120.200 0.313 0.000 2.197 70 E HA 0.189 4.566 4.350 0.046 0.000 0.281 70 E C 0.386 177.104 176.600 0.196 0.000 0.995 70 E CA -0.184 56.330 56.400 0.189 0.000 0.808 70 E CB 1.208 30.972 29.700 0.107 0.000 1.093 70 E HN 0.749 nan 8.360 nan 0.000 0.394 71 T N -0.827 113.785 114.554 0.097 0.000 3.086 71 T HA 0.115 4.493 4.350 0.046 0.000 0.250 71 T C 0.311 175.040 174.700 0.048 0.000 1.074 71 T CA -0.105 62.038 62.100 0.072 0.000 0.988 71 T CB -0.020 68.864 68.868 0.026 0.000 0.988 71 T HN 0.552 nan 8.240 nan 0.000 0.530 72 E N 0.038 120.251 120.200 0.022 0.000 2.388 72 E HA 0.571 4.949 4.350 0.046 0.000 0.280 72 E C -1.663 174.882 176.600 -0.092 0.000 1.019 72 E CA -1.251 55.137 56.400 -0.021 0.000 0.806 72 E CB 1.304 30.977 29.700 -0.044 0.000 1.246 72 E HN 0.043 nan 8.360 nan 0.000 0.443 73 M N 2.607 122.132 119.600 -0.125 0.000 2.060 73 M HA 0.436 4.944 4.480 0.046 0.000 0.275 73 M C -2.946 173.146 176.300 -0.347 0.000 0.919 73 M CA -2.213 52.952 55.300 -0.226 0.000 0.970 73 M CB 1.323 33.805 32.600 -0.198 0.000 1.670 73 M HN 0.504 nan 8.290 nan 0.000 0.440 74 P HA 0.665 nan 4.420 nan 0.000 0.287 74 P C 0.007 177.182 177.300 -0.207 0.000 1.279 74 P CA -0.350 62.538 63.100 -0.353 0.000 0.867 74 P CB 1.157 32.571 31.700 -0.476 0.000 1.127 75 G N 1.138 109.860 108.800 -0.129 0.000 2.653 75 G HA2 0.255 4.243 3.960 0.046 0.000 0.265 75 G HA3 0.255 4.243 3.960 0.046 0.000 0.265 75 G C -1.674 173.180 174.900 -0.077 0.000 1.237 75 G CA -1.105 43.942 45.100 -0.088 0.000 0.946 75 G HN 0.278 nan 8.290 nan 0.000 0.522 76 P HA -0.128 nan 4.420 nan 0.000 0.216 76 P C 2.070 179.350 177.300 -0.033 0.000 1.150 76 P CA 1.710 64.782 63.100 -0.046 0.000 0.843 76 P CB -0.100 31.577 31.700 -0.039 0.000 0.787 77 V N -2.994 116.900 119.914 -0.033 0.000 2.358 77 V HA -0.138 4.010 4.120 0.046 0.000 0.246 77 V C 2.136 178.223 176.094 -0.011 0.000 1.047 77 V CA 1.738 64.023 62.300 -0.025 0.000 1.035 77 V CB -1.736 30.070 31.823 -0.030 0.000 0.658 77 V HN -0.052 nan 8.190 nan 0.000 0.452 78 V N -0.123 119.790 119.914 -0.001 0.000 3.129 78 V HA 0.018 4.166 4.120 0.046 0.000 0.259 78 V C 2.665 178.843 176.094 0.140 0.000 1.116 78 V CA 1.327 63.659 62.300 0.053 0.000 1.127 78 V CB -0.888 30.979 31.823 0.073 0.000 0.742 78 V HN 0.463 nan 8.190 nan 0.000 0.474 79 R N 0.800 121.335 120.500 0.058 0.000 2.117 79 R HA -0.187 4.181 4.340 0.046 0.000 0.243 79 R C -0.254 176.126 176.300 0.134 0.000 1.143 79 R CA 2.037 58.176 56.100 0.066 0.000 0.968 79 R CB -1.168 29.120 30.300 -0.020 0.000 0.863 79 R HN 0.440 nan 8.270 nan 0.000 0.444 80 P HA -0.152 nan 4.420 nan 0.000 0.217 80 P C 1.225 178.557 177.300 0.052 0.000 1.150 80 P CA 0.823 63.953 63.100 0.050 0.000 0.832 80 P CB -0.079 31.625 31.700 0.007 0.000 0.787 81 L N -1.579 119.669 121.223 0.041 0.000 2.046 81 L HA -0.130 4.237 4.340 0.046 0.000 0.208 81 L C 2.136 178.990 176.870 -0.027 0.000 1.077 81 L CA 1.897 56.684 54.840 -0.087 0.000 0.747 81 L CB -1.324 40.609 42.059 -0.210 0.000 0.896 81 L HN -0.171 nan 8.230 nan 0.000 0.432 82 F N 0.250 120.235 119.950 0.057 0.000 2.134 82 F HA -0.179 4.375 4.527 0.045 0.000 0.299 82 F C 2.475 178.342 175.800 0.111 0.000 1.097 82 F CA 1.803 59.909 58.000 0.178 0.000 1.264 82 F CB -0.438 38.645 39.000 0.138 0.000 1.001 82 F HN 0.192 nan 8.300 nan 0.000 0.479 83 E N -0.758 119.581 120.200 0.231 0.000 2.072 83 E HA -0.137 4.240 4.350 0.046 0.000 0.190 83 E C 2.132 178.783 176.600 0.085 0.000 0.982 83 E CA 1.707 58.186 56.400 0.132 0.000 0.803 83 E CB -0.280 29.473 29.700 0.087 0.000 0.755 83 E HN 0.266 nan 8.360 nan 0.000 0.453 84 T N 0.731 115.318 114.554 0.055 0.000 2.821 84 T HA -0.096 4.281 4.350 0.046 0.000 0.267 84 T C 1.941 176.657 174.700 0.026 0.000 1.046 84 T CA 1.057 63.170 62.100 0.023 0.000 1.139 84 T CB -0.128 68.735 68.868 -0.008 0.000 0.871 84 T HN 0.212 nan 8.240 nan 0.000 0.454 85 A N 1.428 124.270 122.820 0.037 0.000 1.898 85 A HA 0.272 4.619 4.320 0.046 0.000 0.216 85 A C 2.638 180.271 177.584 0.082 0.000 1.181 85 A CA 1.596 53.671 52.037 0.064 0.000 0.620 85 A CB -1.050 18.040 19.000 0.150 0.000 0.819 85 A HN 0.482 nan 8.150 nan 0.000 0.442 86 A N 0.674 123.555 122.820 0.102 0.000 1.877 86 A HA -0.195 4.153 4.320 0.046 0.000 0.216 86 A C 2.056 179.673 177.584 0.055 0.000 1.186 86 A CA 1.841 53.927 52.037 0.083 0.000 0.620 86 A CB -0.626 18.436 19.000 0.103 0.000 0.822 86 A HN 0.779 nan 8.150 nan 0.000 0.443 87 E N -0.128 120.102 120.200 0.050 0.000 2.152 87 E HA -0.091 4.287 4.350 0.046 0.000 0.192 87 E C 1.673 178.289 176.600 0.026 0.000 0.983 87 E CA 0.968 57.389 56.400 0.034 0.000 0.818 87 E CB -0.350 29.368 29.700 0.030 0.000 0.758 87 E HN 0.558 nan 8.360 nan 0.000 0.467 88 L N 0.600 121.838 121.223 0.025 0.000 2.552 88 L HA 0.126 4.493 4.340 0.046 0.000 0.227 88 L C 1.183 178.065 176.870 0.020 0.000 1.146 88 L CA 0.475 55.326 54.840 0.018 0.000 0.858 88 L CB -0.295 41.772 42.059 0.012 0.000 0.969 88 L HN 0.484 nan 8.230 nan 0.000 0.451 89 G N 1.565 110.382 108.800 0.027 0.000 2.295 89 G HA2 -0.278 3.710 3.960 0.046 0.000 0.287 89 G HA3 -0.278 3.710 3.960 0.046 0.000 0.287 89 G C -0.031 174.884 174.900 0.025 0.000 1.055 89 G CA 0.001 45.117 45.100 0.027 0.000 0.922 89 G HN 0.326 nan 8.290 nan 0.000 0.503 90 I N 0.573 121.158 120.570 0.025 0.000 2.418 90 I HA 0.495 4.692 4.170 0.046 0.000 0.287 90 I C 1.073 177.184 176.117 -0.010 0.000 1.008 90 I CA -0.639 60.665 61.300 0.007 0.000 1.104 90 I CB 1.778 39.770 38.000 -0.014 0.000 1.264 90 I HN 0.198 nan 8.210 nan 0.000 0.438 91 G N 5.508 114.274 108.800 -0.056 0.000 2.539 91 G HA2 0.527 4.514 3.960 0.046 0.000 0.258 91 G HA3 0.527 4.514 3.960 0.046 0.000 0.258 91 G C -0.915 173.455 174.900 -0.883 0.000 1.202 91 G CA -0.069 44.886 45.100 -0.241 0.000 0.851 91 G HN 0.616 nan 8.290 nan 0.000 0.556 92 F N -0.798 118.445 119.950 -1.178 0.000 2.686 92 F HA 0.633 5.188 4.527 0.047 0.000 0.311 92 F C -1.154 174.208 175.800 -0.730 0.000 1.128 92 F CA -1.804 55.378 58.000 -1.364 0.000 0.946 92 F CB 1.869 40.433 39.000 -0.726 0.000 1.336 92 F HN 0.427 nan 8.300 nan 0.000 0.457 93 N N 2.128 120.712 118.700 -0.193 0.000 2.407 93 N HA 0.540 5.308 4.740 0.046 0.000 0.277 93 N C -2.198 173.488 175.510 0.293 0.000 0.995 93 N CA -0.426 52.711 53.050 0.146 0.000 0.903 93 N CB 1.757 40.394 38.487 0.250 0.000 1.218 93 N HN 0.934 nan 8.380 nan 0.000 0.487 94 L N 2.692 124.138 121.223 0.372 0.000 2.362 94 L HA 0.821 5.189 4.340 0.046 0.000 0.275 94 L C 0.088 177.184 176.870 0.376 0.000 0.998 94 L CA -0.495 54.614 54.840 0.448 0.000 0.820 94 L CB 1.746 44.132 42.059 0.545 0.000 1.270 94 L HN 0.592 nan 8.230 nan 0.000 0.415 95 G N 3.441 112.423 108.800 0.303 0.000 2.389 95 G HA2 0.568 4.556 3.960 0.046 0.000 0.317 95 G HA3 0.568 4.556 3.960 0.046 0.000 0.317 95 G C -1.664 173.433 174.900 0.328 0.000 1.137 95 G CA -0.169 45.066 45.100 0.224 0.000 0.870 95 G HN 0.855 nan 8.290 nan 0.000 0.496 96 Y N -1.461 118.908 120.300 0.115 0.000 2.677 96 Y HA 0.709 5.287 4.550 0.047 0.000 0.334 96 Y C -0.342 175.628 175.900 0.116 0.000 1.196 96 Y CA -1.772 56.403 58.100 0.125 0.000 1.059 96 Y CB 0.829 39.373 38.460 0.140 0.000 1.315 96 Y HN 0.850 nan 8.280 nan 0.000 0.455 97 A N 1.638 124.604 122.820 0.242 0.000 2.309 97 A HA 0.436 4.784 4.320 0.046 0.000 0.290 97 A C -0.376 177.444 177.584 0.394 0.000 1.206 97 A CA -0.401 51.737 52.037 0.169 0.000 0.850 97 A CB 0.192 19.122 19.000 -0.116 0.000 1.118 97 A HN 0.686 nan 8.150 nan 0.000 0.523 98 E N 2.352 122.792 120.200 0.400 0.000 2.156 98 E HA 0.432 4.810 4.350 0.046 0.000 0.279 98 E C -1.589 175.329 176.600 0.530 0.000 0.965 98 E CA -0.649 56.046 56.400 0.491 0.000 0.789 98 E CB 0.963 30.864 29.700 0.335 0.000 1.098 98 E HN 0.541 nan 8.360 nan 0.000 0.397 99 L N 6.508 127.966 121.223 0.392 0.000 2.298 99 L HA 0.430 4.797 4.340 0.046 0.000 0.284 99 L C -1.289 175.645 176.870 0.107 0.000 1.013 99 L CA -0.689 54.231 54.840 0.134 0.000 0.824 99 L CB 1.408 43.461 42.059 -0.011 0.000 1.221 99 L HN 0.361 nan 8.230 nan 0.000 0.418 100 V N 6.357 126.308 119.914 0.063 0.000 2.680 100 V HA 0.744 4.891 4.120 0.046 0.000 0.309 100 V C -1.241 174.858 176.094 0.009 0.000 1.052 100 V CA -0.454 61.890 62.300 0.073 0.000 0.908 100 V CB 2.329 34.248 31.823 0.160 0.000 1.001 100 V HN 0.478 nan 8.190 nan 0.000 0.431 101 V N 6.082 126.002 119.914 0.010 0.000 2.384 101 V HA 0.578 4.726 4.120 0.046 0.000 0.287 101 V C -0.272 175.825 176.094 0.006 0.000 1.020 101 V CA -0.439 61.855 62.300 -0.010 0.000 0.850 101 V CB 1.354 33.166 31.823 -0.020 0.000 0.987 101 V HN 0.986 nan 8.190 nan 0.000 0.436 102 E N 3.355 123.556 120.200 0.002 0.000 2.186 102 E HA 0.493 4.870 4.350 0.046 0.000 0.255 102 E C 0.670 177.269 176.600 -0.000 0.000 0.881 102 E CA -0.584 55.822 56.400 0.009 0.000 0.752 102 E CB 1.726 31.439 29.700 0.021 0.000 1.176 102 E HN 0.992 nan 8.360 nan 0.000 0.421 103 G N 2.609 111.409 108.800 -0.001 0.000 2.395 103 G HA2 -0.258 3.730 3.960 0.046 0.000 0.292 103 G HA3 -0.258 3.730 3.960 0.046 0.000 0.292 103 G C 1.019 175.912 174.900 -0.011 0.000 0.953 103 G CA 0.776 45.873 45.100 -0.005 0.000 1.207 103 G HN 1.101 nan 8.290 nan 0.000 0.503 104 G N -2.500 106.290 108.800 -0.016 0.000 2.353 104 G HA2 -0.189 3.799 3.960 0.046 0.000 0.258 104 G HA3 -0.189 3.799 3.960 0.046 0.000 0.258 104 G C 0.731 175.612 174.900 -0.031 0.000 1.013 104 G CA 0.732 45.818 45.100 -0.024 0.000 0.622 104 G HN 1.769 nan 8.290 nan 0.000 0.535 105 V N 1.840 121.737 119.914 -0.028 0.000 2.521 105 V HA 0.314 4.461 4.120 0.046 0.000 0.286 105 V C 0.792 176.854 176.094 -0.052 0.000 1.034 105 V CA 0.148 62.426 62.300 -0.037 0.000 1.045 105 V CB 1.300 33.107 31.823 -0.027 0.000 0.974 105 V HN 0.337 nan 8.190 nan 0.000 0.480 106 K N 5.427 125.779 120.400 -0.079 0.000 2.227 106 K HA 0.472 4.819 4.320 0.046 0.000 0.280 106 K C -0.376 176.137 176.600 -0.146 0.000 1.041 106 K CA -0.713 55.506 56.287 -0.112 0.000 0.905 106 K CB 0.968 33.379 32.500 -0.148 0.000 1.068 106 K HN 0.474 nan 8.250 nan 0.000 0.470 107 R N 3.043 123.447 120.500 -0.160 0.000 2.393 107 R HA 0.350 4.717 4.340 0.046 0.000 0.310 107 R C -0.150 175.924 176.300 -0.377 0.000 0.968 107 R CA -0.608 55.311 56.100 -0.302 0.000 0.867 107 R CB 1.300 31.457 30.300 -0.240 0.000 1.124 107 R HN 0.548 nan 8.270 nan 0.000 0.450 108 R N 2.628 122.839 120.500 -0.481 0.000 2.387 108 R HA 0.499 4.867 4.340 0.046 0.000 0.314 108 R C -0.794 175.362 176.300 -0.242 0.000 0.958 108 R CA -0.473 55.506 56.100 -0.201 0.000 0.846 108 R CB 1.207 31.471 30.300 -0.061 0.000 1.147 108 R HN 0.299 nan 8.270 nan 0.000 0.447 109 F N 0.704 120.898 119.950 0.408 0.000 2.563 109 F HA 0.284 4.839 4.527 0.047 0.000 0.316 109 F C 0.369 176.164 175.800 -0.008 0.000 1.076 109 F CA -1.191 56.922 58.000 0.188 0.000 0.921 109 F CB 1.588 40.581 39.000 -0.010 0.000 1.209 109 F HN 0.317 nan 8.300 nan 0.000 0.462 110 N N 1.627 120.136 118.700 -0.319 0.000 2.437 110 N HA 0.303 5.070 4.740 0.046 0.000 0.243 110 N C -1.185 174.094 175.510 -0.386 0.000 1.041 110 N CA 0.231 52.815 53.050 -0.778 0.000 0.940 110 N CB 0.806 38.572 38.487 -1.202 0.000 1.133 110 N HN 0.628 nan 8.380 nan 0.000 0.506 111 T N 1.208 115.534 114.554 -0.380 0.000 2.887 111 T HA 0.573 4.950 4.350 0.046 0.000 0.288 111 T C -0.608 173.876 174.700 -0.360 0.000 1.021 111 T CA -0.676 61.173 62.100 -0.418 0.000 1.000 111 T CB 1.219 69.755 68.868 -0.553 0.000 1.034 111 T HN 0.533 nan 8.240 nan 0.000 0.467 112 S N 1.875 117.482 115.700 -0.155 0.000 2.540 112 S HA 0.829 5.326 4.470 0.046 0.000 0.275 112 S C -0.764 173.892 174.600 0.093 0.000 1.123 112 S CA -0.978 57.236 58.200 0.022 0.000 0.907 112 S CB 1.059 64.318 63.200 0.097 0.000 1.081 112 S HN 0.868 nan 8.310 nan 0.000 0.476 113 I N -0.219 120.456 120.570 0.174 0.000 2.785 113 I HA 0.656 4.853 4.170 0.046 0.000 0.302 113 I C -1.520 174.621 176.117 0.041 0.000 1.069 113 I CA -1.602 59.766 61.300 0.112 0.000 1.045 113 I CB 1.779 39.892 38.000 0.188 0.000 1.236 113 I HN 0.608 nan 8.210 nan 0.000 0.429 114 L N 4.955 126.145 121.223 -0.054 0.000 2.282 114 L HA 0.589 4.957 4.340 0.046 0.000 0.288 114 L C -0.712 176.050 176.870 -0.179 0.000 1.033 114 L CA -0.921 53.890 54.840 -0.048 0.000 0.807 114 L CB 1.802 43.838 42.059 -0.038 0.000 1.209 114 L HN 0.409 nan 8.230 nan 0.000 0.423 115 V N 2.127 121.815 119.914 -0.376 0.000 2.409 115 V HA 0.236 4.384 4.120 0.046 0.000 0.291 115 V C -0.263 175.645 176.094 -0.310 0.000 1.020 115 V CA -0.861 61.138 62.300 -0.503 0.000 0.848 115 V CB 1.825 32.922 31.823 -1.209 0.000 0.990 115 V HN 0.793 nan 8.190 nan 0.000 0.430 116 D N 4.006 124.335 120.400 -0.119 0.000 2.447 116 D HA 0.168 4.835 4.640 0.046 0.000 0.265 116 D C 0.954 177.241 176.300 -0.021 0.000 1.250 116 D CA -0.528 53.467 54.000 -0.008 0.000 1.046 116 D CB 0.870 41.680 40.800 0.016 0.000 1.095 116 D HN 0.301 nan 8.370 nan 0.000 0.555 117 K N -0.979 119.438 120.400 0.028 0.000 2.152 117 K HA -0.121 4.226 4.320 0.046 0.000 0.206 117 K C 1.633 178.249 176.600 0.027 0.000 1.048 117 K CA 1.610 57.915 56.287 0.029 0.000 0.933 117 K CB -0.203 32.319 32.500 0.036 0.000 0.721 117 K HN 0.534 nan 8.250 nan 0.000 0.447 118 S N -0.839 114.876 115.700 0.025 0.000 2.671 118 S HA 0.141 4.638 4.470 0.046 0.000 0.220 118 S C 1.178 175.807 174.600 0.049 0.000 0.951 118 S CA 0.243 58.463 58.200 0.033 0.000 0.932 118 S CB 0.379 63.595 63.200 0.027 0.000 0.777 118 S HN 0.427 nan 8.310 nan 0.000 0.508 119 G N 1.235 110.064 108.800 0.049 0.000 2.162 119 G HA2 -0.321 3.666 3.960 0.046 0.000 0.260 119 G HA3 -0.321 3.666 3.960 0.046 0.000 0.260 119 G C -0.067 174.905 174.900 0.120 0.000 0.976 119 G CA 0.478 45.642 45.100 0.107 0.000 0.655 119 G HN 0.747 nan 8.290 nan 0.000 0.533 120 K N 0.515 120.943 120.400 0.047 0.000 2.234 120 K HA 0.560 4.908 4.320 0.046 0.000 0.282 120 K C 0.697 177.300 176.600 0.005 0.000 1.039 120 K CA -0.919 55.390 56.287 0.037 0.000 0.928 120 K CB 0.252 32.762 32.500 0.016 0.000 1.039 120 K HN 0.198 nan 8.250 nan 0.000 0.470 121 I N 6.244 126.832 120.570 0.030 0.000 2.406 121 I HA -0.049 4.149 4.170 0.046 0.000 0.293 121 I C 1.205 177.276 176.117 -0.076 0.000 1.101 121 I CA -0.307 60.987 61.300 -0.010 0.000 1.334 121 I CB 0.658 38.685 38.000 0.046 0.000 1.421 121 I HN 0.511 nan 8.210 nan 0.000 0.513 122 V N 2.826 122.658 119.914 -0.137 0.000 3.647 122 V HA 0.526 4.674 4.120 0.046 0.000 0.279 122 V C 0.759 176.559 176.094 -0.489 0.000 1.314 122 V CA 0.261 62.453 62.300 -0.181 0.000 1.125 122 V CB -0.504 31.261 31.823 -0.096 0.000 0.907 122 V HN 0.812 nan 8.190 nan 0.000 0.434 123 G N -0.305 108.118 108.800 -0.629 0.000 2.519 123 G HA2 0.511 4.498 3.960 0.046 0.000 0.292 123 G HA3 0.511 4.498 3.960 0.046 0.000 0.292 123 G C -1.835 172.737 174.900 -0.547 0.000 1.507 123 G CA -0.743 43.578 45.100 -1.298 0.000 0.806 123 G HN 0.253 nan 8.290 nan 0.000 0.523 124 K N -0.528 119.712 120.400 -0.266 0.000 2.477 124 K HA 0.723 5.071 4.320 0.046 0.000 0.255 124 K C -2.088 174.615 176.600 0.171 0.000 0.952 124 K CA -1.023 55.260 56.287 -0.007 0.000 0.826 124 K CB 2.634 35.124 32.500 -0.016 0.000 1.331 124 K HN 0.640 nan 8.250 nan 0.000 0.437 125 Y N 1.636 121.923 120.300 -0.023 0.000 2.504 125 Y HA 0.512 5.087 4.550 0.042 0.000 0.344 125 Y C -1.646 174.169 175.900 -0.142 0.000 1.023 125 Y CA -0.768 57.301 58.100 -0.052 0.000 1.020 125 Y CB 1.801 40.263 38.460 0.003 0.000 1.282 125 Y HN 0.590 nan 8.280 nan 0.000 0.454 126 R N 3.835 123.660 120.500 -1.125 0.000 2.621 126 R HA 0.360 4.727 4.340 0.046 0.000 0.292 126 R C -1.173 174.399 176.300 -1.215 0.000 0.969 126 R CA -1.237 54.303 56.100 -0.934 0.000 0.887 126 R CB 2.000 31.837 30.300 -0.771 0.000 1.180 126 R HN 0.606 nan 8.270 nan 0.000 0.450 127 K N 3.155 123.156 120.400 -0.665 0.000 2.419 127 K HA 0.005 4.352 4.320 0.046 0.000 0.282 127 K C 0.525 176.981 176.600 -0.240 0.000 1.056 127 K CA 0.281 56.371 56.287 -0.327 0.000 1.035 127 K CB 0.454 32.889 32.500 -0.108 0.000 0.921 127 K HN 0.588 nan 8.250 nan 0.000 0.472 128 I N 2.997 123.465 120.570 -0.170 0.000 2.585 128 I HA -0.104 4.093 4.170 0.046 0.000 0.254 128 I C 0.175 176.092 176.117 -0.334 0.000 1.129 128 I CA 0.386 61.501 61.300 -0.309 0.000 1.455 128 I CB 0.062 37.764 38.000 -0.496 0.000 1.111 128 I HN 0.605 nan 8.210 nan 0.000 0.433 129 H N 1.864 120.947 119.070 0.023 0.000 2.724 129 H HA 0.431 5.012 4.556 0.041 0.000 0.278 129 H C -0.700 174.679 175.328 0.085 0.000 1.159 129 H CA -0.311 55.700 56.048 -0.061 0.000 1.254 129 H CB 0.371 29.980 29.762 -0.255 0.000 1.412 129 H HN 0.054 nan 8.280 nan 0.000 0.488 130 L N 6.048 127.370 121.223 0.164 0.000 2.265 130 L HA 0.362 4.730 4.340 0.046 0.000 0.288 130 L C -2.014 174.992 176.870 0.228 0.000 1.058 130 L CA -1.974 52.989 54.840 0.205 0.000 0.809 130 L CB 0.887 43.055 42.059 0.181 0.000 1.179 130 L HN 0.448 nan 8.230 nan 0.000 0.429 131 P HA 0.519 nan 4.420 nan 0.000 0.284 131 P C 0.213 177.629 177.300 0.194 0.000 1.292 131 P CA 0.047 63.262 63.100 0.192 0.000 0.800 131 P CB 1.460 33.219 31.700 0.098 0.000 1.188 132 G N -0.693 108.151 108.800 0.074 0.000 2.527 132 G HA2 -0.080 3.907 3.960 0.046 0.000 0.227 132 G HA3 -0.080 3.907 3.960 0.046 0.000 0.227 132 G C -0.557 174.451 174.900 0.179 0.000 1.291 132 G CA -0.022 45.164 45.100 0.143 0.000 0.904 132 G HN 1.089 nan 8.290 nan 0.000 0.577 133 H N -0.540 118.602 119.070 0.120 0.000 2.824 133 H HA 0.748 5.331 4.556 0.046 0.000 0.345 133 H C 0.846 176.208 175.328 0.055 0.000 1.252 133 H CA -0.347 55.747 56.048 0.077 0.000 1.246 133 H CB 1.732 31.529 29.762 0.058 0.000 1.908 133 H HN 0.600 nan 8.280 nan 0.000 0.601 134 K N -0.759 119.726 120.400 0.140 0.000 2.365 134 K HA 0.125 4.472 4.320 0.046 0.000 0.195 134 K C -0.311 176.347 176.600 0.097 0.000 1.079 134 K CA 0.280 56.593 56.287 0.042 0.000 0.979 134 K CB 0.694 33.225 32.500 0.052 0.000 0.929 134 K HN 0.614 nan 8.250 nan 0.000 0.523 135 E N -0.078 120.261 120.200 0.231 0.000 2.227 135 E HA 0.068 4.445 4.350 0.046 0.000 0.268 135 E C -1.380 175.431 176.600 0.352 0.000 0.907 135 E CA -1.088 55.464 56.400 0.254 0.000 0.786 135 E CB 1.261 31.066 29.700 0.174 0.000 1.191 135 E HN -0.015 nan 8.360 nan 0.000 0.411 136 Y N 2.106 122.526 120.300 0.200 0.000 2.996 136 Y HA -0.207 4.370 4.550 0.046 0.000 0.347 136 Y C -0.337 175.592 175.900 0.049 0.000 1.276 136 Y CA 0.989 59.158 58.100 0.114 0.000 1.601 136 Y CB 0.286 38.652 38.460 -0.157 0.000 1.193 136 Y HN 0.422 nan 8.280 nan 0.000 0.582 137 E N 5.053 124.847 120.200 -0.676 0.000 2.216 137 E HA 0.465 4.842 4.350 0.046 0.000 0.260 137 E C 0.060 176.171 176.600 -0.815 0.000 0.880 137 E CA -0.117 55.931 56.400 -0.587 0.000 0.765 137 E CB 1.515 30.952 29.700 -0.439 0.000 1.174 137 E HN 0.784 nan 8.360 nan 0.000 0.417 138 A N 3.141 125.621 122.820 -0.568 0.000 2.014 138 A HA -0.178 4.169 4.320 0.046 0.000 0.218 138 A C 1.810 179.298 177.584 -0.160 0.000 1.163 138 A CA 1.041 52.861 52.037 -0.362 0.000 0.652 138 A CB -0.605 18.391 19.000 -0.007 0.000 0.808 138 A HN 0.795 nan 8.150 nan 0.000 0.449 139 Y N -0.137 120.050 120.300 -0.188 0.000 2.373 139 Y HA 0.144 4.721 4.550 0.045 0.000 0.293 139 Y C 0.916 176.746 175.900 -0.118 0.000 1.129 139 Y CA 0.026 58.056 58.100 -0.117 0.000 1.226 139 Y CB -0.294 38.101 38.460 -0.108 0.000 1.000 139 Y HN 0.075 nan 8.280 nan 0.000 0.549 140 R N 2.920 122.765 120.500 -1.091 0.000 2.537 140 R HA 0.065 4.433 4.340 0.046 0.000 0.280 140 R C -1.608 174.448 176.300 -0.407 0.000 1.058 140 R CA -0.999 54.562 56.100 -0.899 0.000 1.057 140 R CB 0.093 29.867 30.300 -0.877 0.000 0.973 140 R HN 0.219 nan 8.270 nan 0.000 0.438 141 P HA -0.089 nan 4.420 nan 0.000 0.225 141 P C -0.412 176.962 177.300 0.124 0.000 1.156 141 P CA 1.118 64.202 63.100 -0.027 0.000 0.787 141 P CB 0.149 31.906 31.700 0.095 0.000 0.802 142 F N -2.553 117.417 119.950 0.034 0.000 2.613 142 F HA 0.605 5.159 4.527 0.045 0.000 0.310 142 F C -0.299 175.533 175.800 0.053 0.000 1.085 142 F CA -1.555 56.471 58.000 0.043 0.000 0.945 142 F CB 0.538 39.552 39.000 0.024 0.000 1.298 142 F HN -0.396 nan 8.300 nan 0.000 0.455 143 Q N 0.606 120.555 119.800 0.248 0.000 2.249 143 Q HA 0.250 4.618 4.340 0.046 0.000 0.226 143 Q C -1.251 174.947 176.000 0.330 0.000 0.983 143 Q CA -0.416 55.556 55.803 0.282 0.000 0.930 143 Q CB 1.381 30.307 28.738 0.314 0.000 1.193 143 Q HN 0.965 nan 8.270 nan 0.000 0.508 144 H N 0.248 119.417 119.070 0.164 0.000 2.761 144 H HA 0.346 4.929 4.556 0.045 0.000 0.263 144 H C -0.716 174.415 175.328 -0.328 0.000 1.292 144 H CA -0.022 56.053 56.048 0.044 0.000 1.540 144 H CB -0.283 29.591 29.762 0.187 0.000 1.569 144 H HN 0.345 nan 8.280 nan 0.000 0.510 145 L N 3.728 124.750 121.223 -0.335 0.000 3.034 145 L HA 0.207 4.575 4.340 0.046 0.000 0.245 145 L C 1.364 177.948 176.870 -0.477 0.000 1.295 145 L CA 0.097 54.641 54.840 -0.495 0.000 1.068 145 L CB 0.261 41.984 42.059 -0.560 0.000 1.426 145 L HN 0.652 nan 8.230 nan 0.000 0.531 146 E N 0.409 120.517 120.200 -0.153 0.000 2.110 146 E HA -0.218 4.159 4.350 0.046 0.000 0.193 146 E C 1.547 178.201 176.600 0.089 0.000 0.988 146 E CA 1.143 57.600 56.400 0.096 0.000 0.804 146 E CB 0.175 30.085 29.700 0.350 0.000 0.745 146 E HN 0.477 nan 8.360 nan 0.000 0.458 147 K N 0.482 120.890 120.400 0.014 0.000 2.155 147 K HA -0.098 4.249 4.320 0.046 0.000 0.203 147 K C 2.226 178.788 176.600 -0.065 0.000 1.052 147 K CA 0.579 56.880 56.287 0.023 0.000 0.948 147 K CB -0.028 32.490 32.500 0.030 0.000 0.728 147 K HN -0.035 nan 8.250 nan 0.000 0.448 148 R N 0.024 120.389 120.500 -0.225 0.000 2.090 148 R HA -0.110 4.258 4.340 0.046 0.000 0.228 148 R C 1.121 177.274 176.300 -0.246 0.000 1.110 148 R CA 1.339 57.262 56.100 -0.295 0.000 0.973 148 R CB 0.093 30.102 30.300 -0.485 0.000 0.869 148 R HN 0.181 nan 8.270 nan 0.000 0.440 149 Y N -1.383 118.772 120.300 -0.242 0.000 2.462 149 Y HA 0.289 4.867 4.550 0.046 0.000 0.261 149 Y C -0.295 175.209 175.900 -0.661 0.000 1.146 149 Y CA -0.359 57.465 58.100 -0.460 0.000 1.283 149 Y CB 0.367 38.469 38.460 -0.596 0.000 1.090 149 Y HN -0.128 nan 8.280 nan 0.000 0.526 150 F N -0.308 119.731 119.950 0.149 0.000 2.650 150 F HA 0.455 5.009 4.527 0.046 0.000 0.320 150 F C -0.125 175.675 175.800 -0.000 0.000 1.091 150 F CA -1.948 56.102 58.000 0.082 0.000 0.962 150 F CB 1.296 40.360 39.000 0.107 0.000 1.363 150 F HN -0.207 nan 8.300 nan 0.000 0.482 151 E N 0.603 120.889 120.200 0.144 0.000 2.249 151 E HA 0.605 4.983 4.350 0.046 0.000 0.263 151 E C -2.975 173.724 176.600 0.165 0.000 0.950 151 E CA -2.414 54.036 56.400 0.085 0.000 0.827 151 E CB 1.294 30.979 29.700 -0.025 0.000 1.220 151 E HN 0.096 nan 8.360 nan 0.000 0.411 152 P HA 0.068 nan 4.420 nan 0.000 0.268 152 P C 0.038 177.372 177.300 0.057 0.000 1.205 152 P CA 0.025 63.144 63.100 0.031 0.000 0.771 152 P CB 0.478 32.150 31.700 -0.047 0.000 0.858 153 G N 1.825 110.564 108.800 -0.102 0.000 2.554 153 G HA2 0.163 4.151 3.960 0.046 0.000 0.238 153 G HA3 0.163 4.151 3.960 0.046 0.000 0.238 153 G C 0.251 174.975 174.900 -0.293 0.000 1.259 153 G CA -0.341 44.594 45.100 -0.276 0.000 0.843 153 G HN 0.602 nan 8.290 nan 0.000 0.582 154 D N 0.320 120.492 120.400 -0.380 0.000 2.479 154 D HA 0.011 4.679 4.640 0.046 0.000 0.218 154 D C 1.391 177.536 176.300 -0.259 0.000 1.177 154 D CA -0.113 53.735 54.000 -0.253 0.000 0.830 154 D CB 0.005 40.714 40.800 -0.151 0.000 1.014 154 D HN 0.344 nan 8.370 nan 0.000 0.503 155 L N -0.084 120.952 121.223 -0.313 0.000 2.640 155 L HA 0.399 4.766 4.340 0.046 0.000 0.230 155 L C 1.351 178.116 176.870 -0.176 0.000 1.123 155 L CA 0.127 54.845 54.840 -0.204 0.000 0.900 155 L CB -0.033 41.929 42.059 -0.161 0.000 1.146 155 L HN 0.236 nan 8.230 nan 0.000 0.484 156 G N 0.930 109.561 108.800 -0.281 0.000 2.601 156 G HA2 -0.316 3.671 3.960 0.046 0.000 0.252 156 G HA3 -0.316 3.671 3.960 0.046 0.000 0.252 156 G C -0.426 174.234 174.900 -0.399 0.000 1.294 156 G CA -0.327 44.558 45.100 -0.358 0.000 0.912 156 G HN 0.112 nan 8.290 nan 0.000 0.574 157 F N 2.812 122.789 119.950 0.046 0.000 2.318 157 F HA 0.432 4.978 4.527 0.031 0.000 0.356 157 F C -1.254 174.500 175.800 -0.076 0.000 1.109 157 F CA -1.320 56.672 58.000 -0.014 0.000 1.234 157 F CB 1.311 40.269 39.000 -0.070 0.000 1.545 157 F HN 0.279 nan 8.300 nan 0.000 0.534 158 P HA 0.250 nan 4.420 nan 0.000 0.276 158 P C -0.636 176.494 177.300 -0.283 0.000 1.252 158 P CA -0.220 62.752 63.100 -0.212 0.000 0.802 158 P CB 2.375 33.853 31.700 -0.370 0.000 1.035 159 V N 1.754 121.415 119.914 -0.421 0.000 2.709 159 V HA 0.393 4.540 4.120 0.046 0.000 0.308 159 V C -0.832 175.012 176.094 -0.417 0.000 1.062 159 V CA -0.393 61.740 62.300 -0.278 0.000 0.901 159 V CB 1.415 33.172 31.823 -0.110 0.000 1.003 159 V HN 0.441 nan 8.190 nan 0.000 0.425 160 Y N 0.794 121.086 120.300 -0.015 0.000 2.499 160 Y HA 0.480 5.062 4.550 0.053 0.000 0.347 160 Y C 0.014 175.896 175.900 -0.030 0.000 0.987 160 Y CA -1.279 56.812 58.100 -0.016 0.000 1.044 160 Y CB 1.352 39.804 38.460 -0.013 0.000 1.245 160 Y HN 0.529 nan 8.280 nan 0.000 0.461 161 D N 2.202 122.691 120.400 0.149 0.000 2.349 161 D HA 0.200 4.867 4.640 0.046 0.000 0.266 161 D C -0.786 175.548 176.300 0.056 0.000 1.293 161 D CA 0.380 54.424 54.000 0.072 0.000 0.926 161 D CB 0.748 41.582 40.800 0.056 0.000 1.090 161 D HN 0.158 nan 8.370 nan 0.000 0.502 162 V N 4.416 124.334 119.914 0.007 0.000 2.293 162 V HA 0.118 4.265 4.120 0.046 0.000 0.275 162 V C 0.695 176.778 176.094 -0.018 0.000 1.021 162 V CA -0.706 61.584 62.300 -0.017 0.000 0.815 162 V CB 1.074 32.841 31.823 -0.092 0.000 1.025 162 V HN 0.543 nan 8.190 nan 0.000 0.448 163 D N 4.332 124.737 120.400 0.008 0.000 4.207 163 D HA -0.368 4.300 4.640 0.046 0.000 0.160 163 D C 1.641 177.940 176.300 -0.003 0.000 0.724 163 D CA 2.351 56.357 54.000 0.009 0.000 1.104 163 D CB -0.722 40.092 40.800 0.023 0.000 0.509 163 D HN 0.692 nan 8.370 nan 0.000 0.475 164 A N 1.054 123.865 122.820 -0.015 0.000 2.132 164 A HA 0.490 4.838 4.320 0.046 0.000 0.213 164 A C 1.000 178.567 177.584 -0.028 0.000 1.154 164 A CA 1.644 53.669 52.037 -0.020 0.000 0.753 164 A CB 0.025 19.010 19.000 -0.024 0.000 0.826 164 A HN 0.633 nan 8.150 nan 0.000 0.469 165 A N 0.391 123.181 122.820 -0.051 0.000 2.337 165 A HA 0.603 4.951 4.320 0.046 0.000 0.331 165 A C -0.423 177.137 177.584 -0.040 0.000 1.137 165 A CA -0.815 51.186 52.037 -0.059 0.000 0.807 165 A CB 0.719 19.648 19.000 -0.117 0.000 1.250 165 A HN 0.256 nan 8.150 nan 0.000 0.468 166 K N 2.009 122.400 120.400 -0.016 0.000 2.276 166 K HA 0.508 4.856 4.320 0.046 0.000 0.285 166 K C -1.036 175.555 176.600 -0.015 0.000 1.062 166 K CA 0.258 56.544 56.287 -0.003 0.000 0.918 166 K CB 0.853 33.358 32.500 0.008 0.000 1.055 166 K HN 0.695 nan 8.250 nan 0.000 0.477 167 M N 1.695 121.285 119.600 -0.016 0.000 2.326 167 M HA 0.344 4.851 4.480 0.046 0.000 0.306 167 M C 0.089 176.396 176.300 0.012 0.000 1.054 167 M CA -0.748 54.526 55.300 -0.042 0.000 0.922 167 M CB 2.447 34.955 32.600 -0.153 0.000 1.632 167 M HN 0.761 nan 8.290 nan 0.000 0.436 168 G N 2.777 111.570 108.800 -0.012 0.000 2.417 168 G HA2 0.836 4.824 3.960 0.046 0.000 0.334 168 G HA3 0.836 4.824 3.960 0.046 0.000 0.334 168 G C -1.099 173.749 174.900 -0.086 0.000 1.150 168 G CA -0.701 44.382 45.100 -0.029 0.000 0.923 168 G HN 0.627 nan 8.290 nan 0.000 0.485 169 M N 0.810 120.325 119.600 -0.143 0.000 2.436 169 M HA 0.541 5.048 4.480 0.046 0.000 0.331 169 M C -0.842 175.174 176.300 -0.472 0.000 1.135 169 M CA -0.642 54.495 55.300 -0.271 0.000 0.987 169 M CB 2.117 34.653 32.600 -0.108 0.000 1.687 169 M HN 0.597 nan 8.290 nan 0.000 0.445 170 F N 0.868 120.617 119.950 -0.335 0.000 2.618 170 F HA 0.919 5.472 4.527 0.043 0.000 0.332 170 F C -1.337 174.468 175.800 0.008 0.000 1.061 170 F CA -1.411 56.390 58.000 -0.332 0.000 0.974 170 F CB 0.960 39.749 39.000 -0.351 0.000 1.310 170 F HN 0.390 nan 8.300 nan 0.000 0.491 171 I N 2.188 123.096 120.570 0.563 0.000 2.468 171 I HA 0.322 4.519 4.170 0.046 0.000 0.285 171 I C 0.281 176.720 176.117 0.537 0.000 1.039 171 I CA -0.747 60.837 61.300 0.474 0.000 1.074 171 I CB 1.231 39.437 38.000 0.344 0.000 1.228 171 I HN 1.231 nan 8.210 nan 0.000 0.436 172 C N 4.854 124.502 119.300 0.580 0.000 5.479 172 C HA -0.351 4.136 4.460 0.046 0.000 0.305 172 C C 2.537 177.731 174.990 0.340 0.000 2.266 172 C CA 1.918 61.210 59.018 0.457 0.000 2.053 172 C CB -1.504 26.441 27.740 0.342 0.000 3.233 172 C HN 1.050 nan 8.230 nan 0.000 0.475 173 N N 1.052 119.938 118.700 0.310 0.000 2.205 173 N HA -0.150 4.617 4.740 0.046 0.000 0.186 173 N C 1.054 176.796 175.510 0.387 0.000 1.015 173 N CA 2.174 55.402 53.050 0.296 0.000 0.862 173 N CB -0.670 38.017 38.487 0.334 0.000 0.986 173 N HN 0.767 nan 8.380 nan 0.000 0.429 174 D N 0.878 121.541 120.400 0.438 0.000 2.220 174 D HA -0.230 4.437 4.640 0.046 0.000 0.198 174 D C 1.941 178.339 176.300 0.163 0.000 1.001 174 D CA 0.955 55.231 54.000 0.460 0.000 0.875 174 D CB -0.291 40.796 40.800 0.479 0.000 0.921 174 D HN 0.657 nan 8.370 nan 0.000 0.454 175 R N 0.755 121.195 120.500 -0.101 0.000 2.237 175 R HA 0.011 4.379 4.340 0.046 0.000 0.219 175 R C 1.662 178.020 176.300 0.096 0.000 1.080 175 R CA 0.710 56.655 56.100 -0.259 0.000 0.995 175 R CB -0.212 29.777 30.300 -0.520 0.000 0.875 175 R HN 0.135 nan 8.270 nan 0.000 0.462 176 R N -0.240 120.240 120.500 -0.033 0.000 2.275 176 R HA 0.055 4.423 4.340 0.046 0.000 0.199 176 R C -0.405 175.620 176.300 -0.459 0.000 0.989 176 R CA 0.366 56.295 56.100 -0.285 0.000 1.016 176 R CB 0.130 30.171 30.300 -0.431 0.000 0.918 176 R HN 0.164 nan 8.270 nan 0.000 0.473 177 W N 2.040 123.268 121.300 -0.120 0.000 2.314 177 W HA 0.289 4.976 4.660 0.044 0.000 0.310 177 W C -1.631 174.869 176.519 -0.031 0.000 1.075 177 W CA -2.562 54.674 57.345 -0.182 0.000 1.253 177 W CB 1.064 30.248 29.460 -0.459 0.000 1.238 177 W HN -0.154 nan 8.180 nan 0.000 0.440 178 P HA -0.220 nan 4.420 nan 0.000 0.220 178 P C 0.753 178.108 177.300 0.091 0.000 1.144 178 P CA 1.683 64.828 63.100 0.075 0.000 0.800 178 P CB 0.518 32.183 31.700 -0.058 0.000 0.772 179 E N -0.732 119.511 120.200 0.071 0.000 2.107 179 E HA -0.087 4.290 4.350 0.046 0.000 0.191 179 E C 2.086 178.515 176.600 -0.285 0.000 0.982 179 E CA 1.399 57.776 56.400 -0.037 0.000 0.809 179 E CB -1.132 28.595 29.700 0.046 0.000 0.756 179 E HN 0.187 nan 8.360 nan 0.000 0.459 180 T N 0.225 114.538 114.554 -0.401 0.000 2.597 180 T HA -0.239 4.139 4.350 0.046 0.000 0.267 180 T C 1.348 175.691 174.700 -0.595 0.000 1.053 180 T CA 1.894 63.448 62.100 -0.910 0.000 1.165 180 T CB -0.607 67.949 68.868 -0.520 0.000 0.863 180 T HN 0.327 nan 8.240 nan 0.000 0.427 181 W N 1.088 122.221 121.300 -0.277 0.000 2.355 181 W HA 0.016 4.700 4.660 0.039 0.000 0.309 181 W C 2.861 179.292 176.519 -0.147 0.000 1.206 181 W CA 0.499 57.739 57.345 -0.174 0.000 1.284 181 W CB -0.454 28.915 29.460 -0.153 0.000 1.145 181 W HN 0.044 nan 8.180 nan 0.000 0.502 182 R N 0.790 121.324 120.500 0.057 0.000 2.081 182 R HA -0.128 4.239 4.340 0.046 0.000 0.235 182 R C 1.873 178.161 176.300 -0.021 0.000 1.131 182 R CA 1.793 57.888 56.100 -0.009 0.000 0.960 182 R CB -1.164 29.082 30.300 -0.090 0.000 0.856 182 R HN 0.096 nan 8.270 nan 0.000 0.436 183 V N 0.670 120.535 119.914 -0.082 0.000 2.332 183 V HA -0.306 3.841 4.120 0.046 0.000 0.248 183 V C 2.327 178.433 176.094 0.020 0.000 1.055 183 V CA 2.308 64.593 62.300 -0.025 0.000 1.038 183 V CB -0.461 31.364 31.823 0.004 0.000 0.651 183 V HN 0.348 nan 8.190 nan 0.000 0.450 184 M N 0.026 119.620 119.600 -0.010 0.000 2.236 184 M HA 0.023 4.530 4.480 0.046 0.000 0.266 184 M C 2.374 178.720 176.300 0.075 0.000 1.070 184 M CA 1.697 57.010 55.300 0.022 0.000 1.137 184 M CB -0.881 31.707 32.600 -0.021 0.000 1.378 184 M HN 0.469 nan 8.290 nan 0.000 0.426 185 G N 0.984 109.859 108.800 0.125 0.000 2.505 185 G HA2 -0.225 3.763 3.960 0.046 0.000 0.220 185 G HA3 -0.225 3.763 3.960 0.046 0.000 0.220 185 G C 1.454 176.528 174.900 0.291 0.000 1.145 185 G CA 0.907 46.135 45.100 0.212 0.000 0.761 185 G HN 0.378 nan 8.290 nan 0.000 0.571 186 L N -0.739 120.629 121.223 0.242 0.000 2.492 186 L HA 0.152 4.519 4.340 0.046 0.000 0.223 186 L C 2.304 179.254 176.870 0.134 0.000 1.132 186 L CA 0.558 55.538 54.840 0.233 0.000 0.850 186 L CB 0.108 42.227 42.059 0.101 0.000 0.966 186 L HN 0.155 nan 8.230 nan 0.000 0.454 187 K N -0.175 120.278 120.400 0.088 0.000 2.374 187 K HA 0.226 4.574 4.320 0.046 0.000 0.196 187 K C 0.987 177.607 176.600 0.034 0.000 1.023 187 K CA 0.490 56.802 56.287 0.042 0.000 1.103 187 K CB 0.649 33.154 32.500 0.008 0.000 0.848 187 K HN 0.240 nan 8.250 nan 0.000 0.528 188 G N 1.477 110.309 108.800 0.054 0.000 2.149 188 G HA2 -0.289 3.698 3.960 0.046 0.000 0.235 188 G HA3 -0.289 3.698 3.960 0.046 0.000 0.235 188 G C 0.168 175.086 174.900 0.030 0.000 1.018 188 G CA -0.041 45.077 45.100 0.030 0.000 0.728 188 G HN 0.421 nan 8.290 nan 0.000 0.508 189 A N -0.452 122.394 122.820 0.042 0.000 2.567 189 A HA 0.515 4.862 4.320 0.046 0.000 0.240 189 A C 1.118 178.749 177.584 0.077 0.000 1.053 189 A CA 1.390 53.457 52.037 0.050 0.000 0.755 189 A CB 0.181 19.216 19.000 0.058 0.000 0.978 189 A HN 0.636 nan 8.150 nan 0.000 0.507 190 E N 1.611 121.864 120.200 0.089 0.000 2.340 190 E HA 0.221 4.598 4.350 0.046 0.000 0.198 190 E C -0.253 176.493 176.600 0.243 0.000 0.961 190 E CA 0.446 56.944 56.400 0.163 0.000 0.905 190 E CB 0.367 30.154 29.700 0.145 0.000 0.884 190 E HN 0.718 nan 8.360 nan 0.000 0.491 191 I N 1.780 122.433 120.570 0.138 0.000 2.498 191 I HA 0.362 4.559 4.170 0.046 0.000 0.290 191 I C -0.884 175.288 176.117 0.093 0.000 1.032 191 I CA -0.687 60.695 61.300 0.136 0.000 1.073 191 I CB 2.115 40.104 38.000 -0.017 0.000 1.251 191 I HN -0.091 nan 8.210 nan 0.000 0.426 192 I N 6.444 127.114 120.570 0.167 0.000 2.410 192 I HA 0.388 4.585 4.170 0.046 0.000 0.286 192 I C -0.417 175.780 176.117 0.133 0.000 1.009 192 I CA -0.434 60.934 61.300 0.114 0.000 1.111 192 I CB 1.452 39.532 38.000 0.133 0.000 1.262 192 I HN 0.658 nan 8.210 nan 0.000 0.443 193 C N 3.185 122.430 119.300 -0.092 0.000 2.994 193 C HA 1.080 5.567 4.460 0.046 0.000 0.304 193 C C 0.138 174.676 174.990 -0.753 0.000 1.273 193 C CA -0.491 58.399 59.018 -0.213 0.000 1.537 193 C CB 1.010 28.718 27.740 -0.055 0.000 2.001 193 C HN 0.996 nan 8.230 nan 0.000 0.471 194 G N -0.300 108.018 108.800 -0.803 0.000 2.340 194 G HA2 0.730 4.717 3.960 0.046 0.000 0.299 194 G HA3 0.730 4.717 3.960 0.046 0.000 0.299 194 G C -0.822 173.947 174.900 -0.218 0.000 1.291 194 G CA 0.130 44.754 45.100 -0.793 0.000 0.841 194 G HN 1.740 nan 8.290 nan 0.000 0.500 195 G N -1.743 107.056 108.800 -0.003 0.000 2.816 195 G HA2 0.957 4.945 3.960 0.046 0.000 0.288 195 G HA3 0.957 4.945 3.960 0.046 0.000 0.288 195 G C -1.324 173.777 174.900 0.336 0.000 1.334 195 G CA -0.337 44.855 45.100 0.154 0.000 0.978 195 G HN 1.769 nan 8.290 nan 0.000 0.493 196 Y N -2.089 118.301 120.300 0.150 0.000 2.624 196 Y HA 0.634 5.211 4.550 0.045 0.000 0.334 196 Y C -1.233 174.657 175.900 -0.017 0.000 1.155 196 Y CA -1.621 56.543 58.100 0.107 0.000 1.046 196 Y CB 1.281 39.833 38.460 0.153 0.000 1.316 196 Y HN 0.368 nan 8.280 nan 0.000 0.457 197 N N 1.629 120.329 118.700 0.001 0.000 2.491 197 N HA 0.391 5.159 4.740 0.046 0.000 0.274 197 N C -1.522 173.908 175.510 -0.133 0.000 1.023 197 N CA -0.532 52.367 53.050 -0.251 0.000 0.902 197 N CB 2.174 40.188 38.487 -0.789 0.000 1.267 197 N HN 0.740 nan 8.380 nan 0.000 0.503 198 T N 2.672 117.239 114.554 0.020 0.000 3.009 198 T HA 0.321 4.698 4.350 0.046 0.000 0.346 198 T C -2.615 172.078 174.700 -0.012 0.000 1.092 198 T CA -1.175 60.947 62.100 0.036 0.000 1.080 198 T CB 1.669 70.568 68.868 0.052 0.000 1.037 198 T HN 0.143 nan 8.240 nan 0.000 0.487 199 P HA 0.046 nan 4.420 nan 0.000 0.265 199 P C 1.216 178.557 177.300 0.068 0.000 1.187 199 P CA 0.047 63.137 63.100 -0.017 0.000 0.766 199 P CB 0.469 32.202 31.700 0.056 0.000 0.820 200 T N -1.417 113.185 114.554 0.079 0.000 3.088 200 T HA -0.066 4.311 4.350 0.046 0.000 0.259 200 T C 0.629 175.460 174.700 0.219 0.000 1.122 200 T CA 0.729 62.898 62.100 0.117 0.000 1.095 200 T CB -0.459 68.457 68.868 0.081 0.000 0.930 200 T HN 0.474 nan 8.240 nan 0.000 0.508 201 H N 1.191 120.373 119.070 0.188 0.000 2.481 201 H HA 0.409 4.993 4.556 0.046 0.000 0.333 201 H C -1.141 174.362 175.328 0.292 0.000 1.066 201 H CA -0.718 55.476 56.048 0.243 0.000 1.209 201 H CB 0.895 30.830 29.762 0.289 0.000 1.445 201 H HN 0.180 nan 8.280 nan 0.000 0.488 202 N N 6.224 124.748 118.700 -0.293 0.000 2.524 202 N HA 0.154 4.922 4.740 0.046 0.000 0.261 202 N C -2.289 172.902 175.510 -0.531 0.000 0.998 202 N CA -1.914 50.949 53.050 -0.312 0.000 0.915 202 N CB 2.131 40.572 38.487 -0.076 0.000 1.187 202 N HN 0.402 nan 8.380 nan 0.000 0.507 203 P HA -0.074 nan 4.420 nan 0.000 0.215 203 P C -1.584 175.716 177.300 0.000 0.000 1.153 203 P CA 1.278 64.157 63.100 -0.368 0.000 0.853 203 P CB -0.374 31.066 31.700 -0.435 0.000 0.788 204 P HA 0.008 nan 4.420 nan 0.000 0.227 204 P C 0.198 177.472 177.300 -0.044 0.000 1.161 204 P CA 1.245 64.363 63.100 0.030 0.000 0.788 204 P CB 0.201 31.914 31.700 0.023 0.000 0.822 205 V N 2.245 122.109 119.914 -0.084 0.000 2.468 205 V HA 0.163 4.310 4.120 0.046 0.000 0.256 205 V C -1.623 174.397 176.094 -0.123 0.000 0.998 205 V CA -0.947 61.255 62.300 -0.163 0.000 1.114 205 V CB 1.198 32.863 31.823 -0.262 0.000 1.378 205 V HN 0.020 nan 8.190 nan 0.000 0.573 206 P HA -0.156 nan 4.420 nan 0.000 0.226 206 P C 1.405 178.786 177.300 0.134 0.000 1.153 206 P CA 0.859 64.026 63.100 0.112 0.000 0.777 206 P CB 0.365 32.177 31.700 0.186 0.000 0.794 207 Q N -0.042 119.793 119.800 0.059 0.000 2.500 207 Q HA -0.157 4.210 4.340 0.046 0.000 0.213 207 Q C 0.803 177.015 176.000 0.353 0.000 0.974 207 Q CA 1.306 57.209 55.803 0.166 0.000 0.918 207 Q CB -1.298 27.502 28.738 0.103 0.000 0.980 207 Q HN 0.542 nan 8.270 nan 0.000 0.505 208 H N -0.246 118.899 119.070 0.125 0.000 2.652 208 H HA 0.128 4.711 4.556 0.045 0.000 0.274 208 H C 0.556 175.891 175.328 0.012 0.000 1.021 208 H CA -0.382 55.684 56.048 0.030 0.000 1.187 208 H CB 0.667 30.492 29.762 0.105 0.000 1.505 208 H HN 0.175 nan 8.280 nan 0.000 0.530 209 D N 0.927 121.477 120.400 0.250 0.000 2.133 209 D HA -0.185 4.483 4.640 0.046 0.000 0.195 209 D C 2.024 178.431 176.300 0.179 0.000 0.997 209 D CA 1.288 55.423 54.000 0.225 0.000 0.840 209 D CB -0.256 40.709 40.800 0.275 0.000 0.947 209 D HN 0.684 nan 8.370 nan 0.000 0.452 210 H N -0.307 118.808 119.070 0.076 0.000 2.553 210 H HA 0.100 4.684 4.556 0.047 0.000 0.269 210 H C 1.194 176.518 175.328 -0.005 0.000 1.011 210 H CA 0.259 56.327 56.048 0.033 0.000 1.150 210 H CB -0.560 29.212 29.762 0.017 0.000 1.339 210 H HN 0.206 nan 8.280 nan 0.000 0.604 211 L N 0.320 121.333 121.223 -0.350 0.000 2.857 211 L HA 0.160 4.528 4.340 0.046 0.000 0.249 211 L C 1.554 178.305 176.870 -0.198 0.000 1.172 211 L CA -0.066 54.549 54.840 -0.375 0.000 0.980 211 L CB 0.360 41.995 42.059 -0.706 0.000 1.299 211 L HN 0.040 nan 8.230 nan 0.000 0.535 212 T N -0.665 113.872 114.554 -0.028 0.000 2.708 212 T HA -0.214 4.164 4.350 0.046 0.000 0.266 212 T C 2.118 176.879 174.700 0.101 0.000 1.037 212 T CA 2.101 64.236 62.100 0.059 0.000 1.146 212 T CB -0.006 68.904 68.868 0.071 0.000 0.865 212 T HN 0.283 nan 8.240 nan 0.000 0.435 213 S N 0.405 116.184 115.700 0.131 0.000 2.356 213 S HA -0.097 4.400 4.470 0.046 0.000 0.223 213 S C 1.752 176.482 174.600 0.216 0.000 1.032 213 S CA 1.052 59.404 58.200 0.254 0.000 1.005 213 S CB -0.597 62.798 63.200 0.325 0.000 0.867 213 S HN 0.440 nan 8.310 nan 0.000 0.449 214 F N 2.518 122.459 119.950 -0.016 0.000 2.065 214 F HA -0.191 4.364 4.527 0.048 0.000 0.298 214 F C 2.297 178.083 175.800 -0.024 0.000 1.112 214 F CA 2.431 60.382 58.000 -0.082 0.000 1.212 214 F CB -0.935 37.934 39.000 -0.219 0.000 0.975 214 F HN 0.341 nan 8.300 nan 0.000 0.476 215 H N -0.973 117.978 119.070 -0.197 0.000 2.357 215 H HA -0.141 4.443 4.556 0.047 0.000 0.301 215 H C 2.451 177.631 175.328 -0.247 0.000 1.082 215 H CA 1.764 57.616 56.048 -0.326 0.000 1.342 215 H CB -1.143 28.537 29.762 -0.136 0.000 1.389 215 H HN 0.538 nan 8.280 nan 0.000 0.511 216 H N 0.843 119.867 119.070 -0.077 0.000 2.299 216 H HA -0.061 4.523 4.556 0.046 0.000 0.302 216 H C 2.174 177.408 175.328 -0.157 0.000 1.078 216 H CA 1.251 57.212 56.048 -0.145 0.000 1.323 216 H CB -0.213 29.455 29.762 -0.157 0.000 1.381 216 H HN 0.219 nan 8.280 nan 0.000 0.498 217 L N 0.376 121.372 121.223 -0.379 0.000 2.046 217 L HA -0.191 4.176 4.340 0.046 0.000 0.208 217 L C 2.980 179.638 176.870 -0.354 0.000 1.077 217 L CA 0.842 55.443 54.840 -0.398 0.000 0.747 217 L CB -0.449 41.492 42.059 -0.198 0.000 0.896 217 L HN 0.255 nan 8.230 nan 0.000 0.432 218 L N -0.533 120.453 121.223 -0.396 0.000 2.012 218 L HA -0.200 4.168 4.340 0.046 0.000 0.210 218 L C 2.608 179.248 176.870 -0.383 0.000 1.073 218 L CA 1.836 56.416 54.840 -0.433 0.000 0.748 218 L CB -0.519 41.145 42.059 -0.659 0.000 0.891 218 L HN 0.079 nan 8.230 nan 0.000 0.431 219 S N -0.759 114.723 115.700 -0.364 0.000 2.370 219 S HA -0.185 4.312 4.470 0.046 0.000 0.226 219 S C 1.913 176.272 174.600 -0.402 0.000 1.033 219 S CA 1.747 59.745 58.200 -0.336 0.000 1.011 219 S CB -0.301 62.757 63.200 -0.237 0.000 0.852 219 S HN 0.385 nan 8.310 nan 0.000 0.457 220 M N 1.370 120.762 119.600 -0.347 0.000 2.099 220 M HA -0.042 4.465 4.480 0.046 0.000 0.262 220 M C 2.221 178.264 176.300 -0.427 0.000 1.067 220 M CA 1.461 56.583 55.300 -0.296 0.000 1.124 220 M CB -1.485 30.983 32.600 -0.220 0.000 1.353 220 M HN 0.358 nan 8.290 nan 0.000 0.410 221 Q N -0.461 119.132 119.800 -0.346 0.000 2.079 221 Q HA -0.045 4.323 4.340 0.046 0.000 0.200 221 Q C 2.190 178.005 176.000 -0.308 0.000 0.974 221 Q CA 1.626 57.261 55.803 -0.280 0.000 0.840 221 Q CB -0.251 28.352 28.738 -0.225 0.000 0.898 221 Q HN 0.556 nan 8.270 nan 0.000 0.430 222 A N 0.987 123.584 122.820 -0.370 0.000 1.898 222 A HA -0.068 4.279 4.320 0.046 0.000 0.216 222 A C 2.298 179.573 177.584 -0.516 0.000 1.181 222 A CA 1.486 53.337 52.037 -0.311 0.000 0.620 222 A CB -1.242 17.575 19.000 -0.305 0.000 0.819 222 A HN 0.461 nan 8.150 nan 0.000 0.442 223 G N -0.535 107.637 108.800 -1.046 0.000 2.491 223 G HA2 -0.237 3.750 3.960 0.046 0.000 0.218 223 G HA3 -0.237 3.750 3.960 0.046 0.000 0.218 223 G C 1.880 176.194 174.900 -0.975 0.000 1.180 223 G CA 1.439 45.481 45.100 -1.763 0.000 0.774 223 G HN 0.466 nan 8.290 nan 0.000 0.562 224 S N -0.368 114.859 115.700 -0.789 0.000 2.359 224 S HA -0.159 4.338 4.470 0.046 0.000 0.224 224 S C 2.009 176.545 174.600 -0.107 0.000 1.035 224 S CA 1.492 59.546 58.200 -0.244 0.000 1.018 224 S CB -0.427 62.683 63.200 -0.150 0.000 0.876 224 S HN 0.548 nan 8.310 nan 0.000 0.448 225 Y N 2.089 122.254 120.300 -0.226 0.000 2.200 225 Y HA -0.092 4.488 4.550 0.050 0.000 0.290 225 Y C 2.200 178.122 175.900 0.037 0.000 1.137 225 Y CA 1.618 59.673 58.100 -0.075 0.000 1.163 225 Y CB -0.765 37.654 38.460 -0.067 0.000 0.988 225 Y HN 0.255 nan 8.280 nan 0.000 0.518 226 Q N -0.214 119.370 119.800 -0.360 0.000 2.364 226 Q HA -0.124 4.244 4.340 0.046 0.000 0.209 226 Q C 1.010 176.682 176.000 -0.546 0.000 0.977 226 Q CA 1.289 56.647 55.803 -0.741 0.000 0.885 226 Q CB -0.003 28.413 28.738 -0.537 0.000 0.941 226 Q HN 0.564 nan 8.270 nan 0.000 0.464 227 N N -1.631 116.950 118.700 -0.198 0.000 2.143 227 N HA 0.080 4.847 4.740 0.046 0.000 0.222 227 N C 0.148 175.632 175.510 -0.044 0.000 1.264 227 N CA 0.712 53.745 53.050 -0.029 0.000 0.897 227 N CB 1.711 40.257 38.487 0.098 0.000 1.092 227 N HN 0.211 nan 8.380 nan 0.000 0.516 228 G N 1.597 110.379 108.800 -0.031 0.000 2.323 228 G HA2 -0.214 3.774 3.960 0.046 0.000 0.292 228 G HA3 -0.214 3.774 3.960 0.046 0.000 0.292 228 G C -0.047 174.814 174.900 -0.064 0.000 1.040 228 G CA 0.551 45.625 45.100 -0.044 0.000 0.942 228 G HN 0.529 nan 8.290 nan 0.000 0.506 229 A N -0.632 122.177 122.820 -0.019 0.000 2.342 229 A HA 0.723 5.070 4.320 0.046 0.000 0.323 229 A C 0.100 177.709 177.584 0.042 0.000 1.125 229 A CA -0.864 51.209 52.037 0.060 0.000 0.785 229 A CB 0.869 19.983 19.000 0.191 0.000 1.221 229 A HN 0.629 nan 8.150 nan 0.000 0.463 230 W N 1.926 123.283 121.300 0.094 0.000 2.231 230 W HA 0.361 5.048 4.660 0.045 0.000 0.341 230 W C 0.867 177.483 176.519 0.161 0.000 1.298 230 W CA 1.232 58.635 57.345 0.097 0.000 1.266 230 W CB 0.705 30.200 29.460 0.059 0.000 1.172 230 W HN 0.792 nan 8.180 nan 0.000 0.568 231 S N 1.539 117.488 115.700 0.415 0.000 2.570 231 S HA 0.935 5.433 4.470 0.046 0.000 0.286 231 S C -0.920 173.894 174.600 0.357 0.000 1.099 231 S CA -1.156 57.299 58.200 0.425 0.000 0.913 231 S CB 2.099 65.660 63.200 0.602 0.000 1.085 231 S HN 0.810 nan 8.310 nan 0.000 0.480 232 A N 0.777 123.796 122.820 0.332 0.000 2.393 232 A HA 0.938 5.285 4.320 0.046 0.000 0.306 232 A C -0.529 177.258 177.584 0.338 0.000 1.050 232 A CA -0.634 51.569 52.037 0.276 0.000 0.724 232 A CB 1.408 20.518 19.000 0.183 0.000 1.248 232 A HN 1.892 nan 8.150 nan 0.000 0.424 233 A N 1.268 124.320 122.820 0.386 0.000 2.357 233 A HA 0.773 5.120 4.320 0.046 0.000 0.295 233 A C -0.201 177.660 177.584 0.462 0.000 1.121 233 A CA 0.188 52.551 52.037 0.544 0.000 0.742 233 A CB 0.840 20.274 19.000 0.724 0.000 1.181 233 A HN 2.250 nan 8.150 nan 0.000 0.454 234 A N 2.068 125.056 122.820 0.280 0.000 2.271 234 A HA 0.774 5.121 4.320 0.046 0.000 0.317 234 A C 0.457 177.901 177.584 -0.233 0.000 1.245 234 A CA 0.100 52.190 52.037 0.087 0.000 0.857 234 A CB 0.678 19.730 19.000 0.087 0.000 1.175 234 A HN 1.610 nan 8.150 nan 0.000 0.512 235 G N 0.926 109.469 108.800 -0.429 0.000 2.410 235 G HA2 0.524 4.511 3.960 0.046 0.000 0.330 235 G HA3 0.524 4.511 3.960 0.046 0.000 0.330 235 G C -0.432 174.224 174.900 -0.406 0.000 1.142 235 G CA -0.652 43.853 45.100 -0.991 0.000 0.902 235 G HN 0.780 nan 8.290 nan 0.000 0.491 236 K N 0.235 120.418 120.400 -0.361 0.000 2.240 236 K HA 0.557 4.905 4.320 0.046 0.000 0.271 236 K C -0.138 176.367 176.600 -0.157 0.000 1.018 236 K CA -0.605 55.579 56.287 -0.172 0.000 0.874 236 K CB 1.271 33.709 32.500 -0.104 0.000 1.098 236 K HN 0.483 nan 8.250 nan 0.000 0.458 237 V N 0.604 120.461 119.914 -0.094 0.000 3.141 237 V HA 0.966 5.114 4.120 0.046 0.000 0.312 237 V C 0.186 176.254 176.094 -0.043 0.000 1.157 237 V CA 0.076 62.336 62.300 -0.066 0.000 1.041 237 V CB 0.885 32.685 31.823 -0.039 0.000 1.071 237 V HN 1.044 nan 8.190 nan 0.000 0.441 238 G N 1.049 109.827 108.800 -0.037 0.000 2.698 238 G HA2 0.041 4.029 3.960 0.046 0.000 0.225 238 G HA3 0.041 4.029 3.960 0.046 0.000 0.225 238 G C -0.605 174.278 174.900 -0.029 0.000 1.345 238 G CA -0.056 45.029 45.100 -0.025 0.000 0.871 238 G HN 1.846 nan 8.290 nan 0.000 0.540 239 M N 1.458 121.050 119.600 -0.014 0.000 2.341 239 M HA 0.484 4.991 4.480 0.046 0.000 0.336 239 M C 0.239 176.539 176.300 0.001 0.000 1.489 239 M CA 0.176 55.469 55.300 -0.010 0.000 1.278 239 M CB -0.008 32.596 32.600 0.007 0.000 1.657 239 M HN 0.507 nan 8.290 nan 0.000 0.455 240 E N 4.266 124.455 120.200 -0.017 0.000 2.145 240 E HA 0.175 4.553 4.350 0.046 0.000 0.262 240 E C -0.600 176.021 176.600 0.034 0.000 0.883 240 E CA -0.140 56.269 56.400 0.014 0.000 0.748 240 E CB 0.549 30.250 29.700 0.002 0.000 1.140 240 E HN 0.614 nan 8.360 nan 0.000 0.417 241 E N 2.924 123.187 120.200 0.105 0.000 2.360 241 E HA -0.273 4.104 4.350 0.046 0.000 0.238 241 E C 0.579 177.262 176.600 0.137 0.000 1.186 241 E CA 1.175 57.684 56.400 0.183 0.000 0.719 241 E CB -1.673 28.226 29.700 0.331 0.000 1.236 241 E HN 1.085 nan 8.360 nan 0.000 0.386 242 G N -1.316 107.535 108.800 0.084 0.000 2.225 242 G HA2 -0.376 3.611 3.960 0.046 0.000 0.254 242 G HA3 -0.376 3.611 3.960 0.046 0.000 0.254 242 G C 0.433 175.342 174.900 0.016 0.000 0.988 242 G CA 0.274 45.419 45.100 0.074 0.000 0.625 242 G HN 0.744 nan 8.290 nan 0.000 0.527 243 C N 1.612 120.864 119.300 -0.080 0.000 2.303 243 C HA 0.826 5.313 4.460 0.046 0.000 0.326 243 C C 0.703 175.586 174.990 -0.178 0.000 1.285 243 C CA -0.788 58.078 59.018 -0.254 0.000 1.675 243 C CB 0.165 27.569 27.740 -0.560 0.000 2.289 243 C HN 0.560 nan 8.230 nan 0.000 0.512 244 M N 7.177 126.700 119.600 -0.129 0.000 2.143 244 M HA 0.460 4.967 4.480 0.046 0.000 0.348 244 M C -0.958 175.286 176.300 -0.092 0.000 1.375 244 M CA -0.008 55.249 55.300 -0.072 0.000 1.124 244 M CB 0.008 32.600 32.600 -0.013 0.000 1.669 244 M HN 0.594 nan 8.290 nan 0.000 0.469 245 L N 5.700 126.870 121.223 -0.090 0.000 2.295 245 L HA 0.420 4.788 4.340 0.046 0.000 0.285 245 L C -0.372 176.473 176.870 -0.042 0.000 1.035 245 L CA -1.277 53.510 54.840 -0.088 0.000 0.806 245 L CB 1.398 43.386 42.059 -0.119 0.000 1.214 245 L HN 0.634 nan 8.230 nan 0.000 0.426 246 L N 2.666 123.882 121.223 -0.013 0.000 2.525 246 L HA 0.191 4.558 4.340 0.046 0.000 0.278 246 L C 0.833 177.724 176.870 0.034 0.000 1.218 246 L CA 0.735 55.571 54.840 -0.006 0.000 0.878 246 L CB 0.836 42.876 42.059 -0.031 0.000 1.127 246 L HN 0.674 nan 8.230 nan 0.000 0.492 247 G N 2.078 110.866 108.800 -0.020 0.000 3.086 247 G HA2 0.120 4.107 3.960 0.046 0.000 0.159 247 G HA3 0.120 4.107 3.960 0.046 0.000 0.159 247 G C -0.092 174.911 174.900 0.171 0.000 1.654 247 G CA 0.097 45.219 45.100 0.036 0.000 1.078 247 G HN 0.959 nan 8.290 nan 0.000 0.558 248 H N -1.035 118.133 119.070 0.163 0.000 2.770 248 H HA -0.142 4.441 4.556 0.045 0.000 0.309 248 H C 0.100 175.666 175.328 0.397 0.000 1.206 248 H CA -0.170 56.021 56.048 0.239 0.000 1.147 248 H CB -1.472 28.439 29.762 0.249 0.000 1.422 248 H HN 0.267 nan 8.280 nan 0.000 0.420 249 S N 0.381 116.349 115.700 0.446 0.000 2.568 249 S HA 0.341 4.838 4.470 0.046 0.000 0.282 249 S C 0.713 175.510 174.600 0.329 0.000 1.338 249 S CA 0.151 58.607 58.200 0.427 0.000 1.045 249 S CB 1.288 64.638 63.200 0.250 0.000 0.873 249 S HN 0.589 nan 8.310 nan 0.000 0.516 250 C N 1.111 120.597 119.300 0.310 0.000 3.321 250 C HA 0.766 5.253 4.460 0.046 0.000 0.329 250 C C -1.159 173.953 174.990 0.204 0.000 1.394 250 C CA -1.146 57.999 59.018 0.212 0.000 1.291 250 C CB -0.159 27.676 27.740 0.159 0.000 1.606 250 C HN 0.758 nan 8.230 nan 0.000 0.463 251 I N 1.150 121.822 120.570 0.169 0.000 2.608 251 I HA 0.732 4.930 4.170 0.046 0.000 0.295 251 I C -0.772 175.458 176.117 0.189 0.000 1.049 251 I CA -0.710 60.706 61.300 0.193 0.000 1.063 251 I CB 2.067 40.170 38.000 0.171 0.000 1.248 251 I HN 0.592 nan 8.210 nan 0.000 0.424 252 V N 4.021 124.073 119.914 0.229 0.000 2.709 252 V HA 0.681 4.828 4.120 0.046 0.000 0.308 252 V C 0.154 176.352 176.094 0.173 0.000 1.062 252 V CA -0.632 61.759 62.300 0.151 0.000 0.901 252 V CB 1.856 33.730 31.823 0.084 0.000 1.003 252 V HN 0.869 nan 8.190 nan 0.000 0.425 253 A N 5.331 128.151 122.820 -0.001 0.000 2.257 253 A HA 0.722 5.070 4.320 0.046 0.000 0.289 253 A C -1.764 175.535 177.584 -0.475 0.000 1.095 253 A CA -1.464 50.340 52.037 -0.389 0.000 0.836 253 A CB 0.219 18.996 19.000 -0.373 0.000 1.111 253 A HN 0.674 nan 8.150 nan 0.000 0.497 254 P HA -0.059 nan 4.420 nan 0.000 0.231 254 P C 1.040 178.235 177.300 -0.174 0.000 1.158 254 P CA 1.662 64.495 63.100 -0.445 0.000 0.763 254 P CB -0.182 31.196 31.700 -0.537 0.000 0.805 255 T N -5.288 109.159 114.554 -0.178 0.000 3.100 255 T HA 0.303 4.680 4.350 0.046 0.000 0.253 255 T C 1.631 176.280 174.700 -0.084 0.000 1.118 255 T CA 0.511 62.578 62.100 -0.055 0.000 1.058 255 T CB -0.728 68.068 68.868 -0.121 0.000 0.953 255 T HN 0.217 nan 8.240 nan 0.000 0.515 256 G N 1.512 110.250 108.800 -0.102 0.000 2.157 256 G HA2 -0.241 3.747 3.960 0.046 0.000 0.248 256 G HA3 -0.241 3.747 3.960 0.046 0.000 0.248 256 G C -0.247 174.573 174.900 -0.133 0.000 0.979 256 G CA -0.134 44.892 45.100 -0.123 0.000 0.650 256 G HN 0.626 nan 8.290 nan 0.000 0.529 257 E N 0.275 120.403 120.200 -0.120 0.000 2.299 257 E HA 0.378 4.755 4.350 0.046 0.000 0.272 257 E C 0.847 177.422 176.600 -0.042 0.000 1.043 257 E CA -0.393 55.956 56.400 -0.086 0.000 0.895 257 E CB 0.736 30.391 29.700 -0.076 0.000 1.011 257 E HN 0.459 nan 8.360 nan 0.000 0.432 258 I N 4.057 124.605 120.570 -0.036 0.000 2.581 258 I HA -0.106 4.092 4.170 0.046 0.000 0.285 258 I C 1.341 177.475 176.117 0.028 0.000 1.129 258 I CA 0.066 61.365 61.300 -0.001 0.000 1.397 258 I CB 0.277 38.260 38.000 -0.028 0.000 1.399 258 I HN 0.467 nan 8.210 nan 0.000 0.537 259 V N 3.031 122.989 119.914 0.074 0.000 3.661 259 V HA 0.570 4.717 4.120 0.046 0.000 0.271 259 V C 0.654 176.798 176.094 0.083 0.000 1.315 259 V CA 0.332 62.686 62.300 0.091 0.000 1.072 259 V CB 0.038 31.955 31.823 0.156 0.000 0.830 259 V HN 0.720 nan 8.190 nan 0.000 0.443 260 A N 0.552 123.423 122.820 0.085 0.000 2.520 260 A HA 0.865 5.212 4.320 0.046 0.000 0.298 260 A C -1.662 175.971 177.584 0.081 0.000 1.051 260 A CA -0.477 51.607 52.037 0.079 0.000 0.690 260 A CB 2.315 21.367 19.000 0.087 0.000 1.281 260 A HN 0.601 nan 8.150 nan 0.000 0.402 261 L N 1.633 122.901 121.223 0.075 0.000 2.493 261 L HA 0.710 5.078 4.340 0.046 0.000 0.265 261 L C 0.263 177.201 176.870 0.113 0.000 0.954 261 L CA 0.168 55.059 54.840 0.086 0.000 0.844 261 L CB 2.385 44.458 42.059 0.024 0.000 1.302 261 L HN 0.971 nan 8.230 nan 0.000 0.405 262 T N -0.457 114.193 114.554 0.159 0.000 2.907 262 T HA 0.409 4.786 4.350 0.046 0.000 0.298 262 T C 0.818 175.631 174.700 0.188 0.000 1.017 262 T CA 0.246 62.439 62.100 0.154 0.000 1.118 262 T CB 1.047 70.006 68.868 0.151 0.000 0.948 262 T HN 0.811 nan 8.240 nan 0.000 0.531 263 T N -1.649 112.986 114.554 0.136 0.000 2.975 263 T HA 0.224 4.602 4.350 0.046 0.000 0.257 263 T C 1.111 175.863 174.700 0.088 0.000 1.003 263 T CA 0.280 62.459 62.100 0.131 0.000 0.932 263 T CB -0.275 68.654 68.868 0.103 0.000 1.087 263 T HN 0.921 nan 8.240 nan 0.000 0.512 264 T N 0.160 114.758 114.554 0.072 0.000 2.852 264 T HA 0.637 5.014 4.350 0.046 0.000 0.281 264 T C 0.491 175.213 174.700 0.037 0.000 0.993 264 T CA -0.962 61.166 62.100 0.047 0.000 0.933 264 T CB 0.841 69.733 68.868 0.040 0.000 1.187 264 T HN 0.154 nan 8.240 nan 0.000 0.559 265 L N 0.440 121.676 121.223 0.022 0.000 3.110 265 L HA 0.441 4.809 4.340 0.046 0.000 0.266 265 L C 0.216 177.092 176.870 0.009 0.000 1.257 265 L CA -0.261 54.585 54.840 0.010 0.000 1.038 265 L CB -0.112 41.946 42.059 -0.001 0.000 1.395 265 L HN 0.736 nan 8.230 nan 0.000 0.566 266 E N -1.067 119.143 120.200 0.017 0.000 2.404 266 E HA 0.274 4.651 4.350 0.046 0.000 0.264 266 E C -1.065 175.546 176.600 0.018 0.000 0.946 266 E CA -1.142 55.267 56.400 0.014 0.000 0.806 266 E CB 1.143 30.852 29.700 0.015 0.000 1.334 266 E HN -0.077 nan 8.360 nan 0.000 0.429 267 D N 2.015 122.423 120.400 0.013 0.000 2.570 267 D HA -0.008 4.659 4.640 0.046 0.000 0.243 267 D C -0.605 175.714 176.300 0.032 0.000 1.171 267 D CA 1.161 55.171 54.000 0.017 0.000 0.879 267 D CB 0.237 41.039 40.800 0.003 0.000 1.143 267 D HN 0.272 nan 8.370 nan 0.000 0.511 268 E N 1.245 121.474 120.200 0.048 0.000 2.304 268 E HA 0.378 4.756 4.350 0.046 0.000 0.277 268 E C -1.640 175.002 176.600 0.070 0.000 0.898 268 E CA -0.747 55.687 56.400 0.056 0.000 0.764 268 E CB 1.600 31.335 29.700 0.060 0.000 1.216 268 E HN 0.069 nan 8.360 nan 0.000 0.419 269 V N 6.042 125.994 119.914 0.063 0.000 2.398 269 V HA 0.457 4.604 4.120 0.046 0.000 0.286 269 V C 0.249 176.377 176.094 0.056 0.000 1.026 269 V CA -0.488 61.850 62.300 0.063 0.000 0.868 269 V CB 0.925 32.780 31.823 0.055 0.000 0.982 269 V HN 0.539 nan 8.190 nan 0.000 0.443 270 I N 2.595 123.201 120.570 0.060 0.000 2.846 270 I HA 1.000 5.197 4.170 0.046 0.000 0.307 270 I C -0.168 175.978 176.117 0.048 0.000 1.053 270 I CA -0.445 60.890 61.300 0.059 0.000 1.050 270 I CB 2.720 40.767 38.000 0.078 0.000 1.239 270 I HN 0.641 nan 8.210 nan 0.000 0.439 271 T N 0.923 115.503 114.554 0.044 0.000 2.883 271 T HA 0.893 5.270 4.350 0.046 0.000 0.301 271 T C -0.810 173.909 174.700 0.031 0.000 1.158 271 T CA -0.706 61.412 62.100 0.030 0.000 1.007 271 T CB 1.835 70.714 68.868 0.017 0.000 1.186 271 T HN 1.317 nan 8.240 nan 0.000 0.499 272 A N 0.707 123.532 122.820 0.009 0.000 2.547 272 A HA 0.891 5.238 4.320 0.046 0.000 0.297 272 A C -0.454 177.088 177.584 -0.070 0.000 1.056 272 A CA -0.671 51.368 52.037 0.003 0.000 0.688 272 A CB 1.249 20.276 19.000 0.044 0.000 1.282 272 A HN 1.698 nan 8.150 nan 0.000 0.400 273 A N 1.713 124.494 122.820 -0.065 0.000 2.309 273 A HA 0.661 5.009 4.320 0.046 0.000 0.290 273 A C -0.544 176.871 177.584 -0.282 0.000 1.206 273 A CA -0.166 51.799 52.037 -0.119 0.000 0.850 273 A CB -0.426 18.550 19.000 -0.041 0.000 1.118 273 A HN 0.988 nan 8.150 nan 0.000 0.523 274 L N 2.262 123.192 121.223 -0.489 0.000 2.325 274 L HA 0.445 4.812 4.340 0.046 0.000 0.281 274 L C -0.505 176.044 176.870 -0.535 0.000 1.004 274 L CA -0.772 53.428 54.840 -1.066 0.000 0.823 274 L CB 1.799 43.026 42.059 -1.387 0.000 1.236 274 L HN 0.553 nan 8.230 nan 0.000 0.415 275 D N 2.979 123.262 120.400 -0.194 0.000 2.396 275 D HA 0.262 4.930 4.640 0.046 0.000 0.225 275 D C 0.838 177.294 176.300 0.260 0.000 1.121 275 D CA -0.208 53.844 54.000 0.086 0.000 0.853 275 D CB 1.457 42.385 40.800 0.213 0.000 1.043 275 D HN 0.503 nan 8.370 nan 0.000 0.500 276 L N 2.509 123.792 121.223 0.099 0.000 2.450 276 L HA -0.100 4.267 4.340 0.046 0.000 0.224 276 L C 1.080 178.091 176.870 0.236 0.000 1.149 276 L CA 0.724 55.676 54.840 0.187 0.000 0.816 276 L CB 0.018 42.109 42.059 0.054 0.000 0.932 276 L HN 0.332 nan 8.230 nan 0.000 0.449 277 D N -0.666 119.849 120.400 0.191 0.000 2.350 277 D HA -0.017 4.650 4.640 0.046 0.000 0.213 277 D C 2.119 178.505 176.300 0.144 0.000 1.031 277 D CA 0.221 54.303 54.000 0.136 0.000 0.861 277 D CB 0.123 40.976 40.800 0.089 0.000 0.926 277 D HN 0.146 nan 8.370 nan 0.000 0.520 278 R N 0.129 120.763 120.500 0.224 0.000 2.159 278 R HA -0.090 4.277 4.340 0.046 0.000 0.237 278 R C 1.950 178.251 176.300 0.001 0.000 1.131 278 R CA 0.517 56.688 56.100 0.119 0.000 0.982 278 R CB -0.464 29.922 30.300 0.143 0.000 0.868 278 R HN 0.244 nan 8.270 nan 0.000 0.453 279 C N -0.035 119.282 119.300 0.029 0.000 2.403 279 C HA -0.115 4.373 4.460 0.046 0.000 0.277 279 C C 2.503 177.482 174.990 -0.017 0.000 1.248 279 C CA 0.636 59.635 59.018 -0.032 0.000 1.762 279 C CB -0.978 26.779 27.740 0.027 0.000 2.014 279 C HN 0.481 nan 8.230 nan 0.000 0.486 280 R N 0.635 121.146 120.500 0.018 0.000 2.159 280 R HA -0.154 4.213 4.340 0.046 0.000 0.237 280 R C 2.053 178.408 176.300 0.092 0.000 1.131 280 R CA 1.270 57.386 56.100 0.027 0.000 0.982 280 R CB -0.306 30.021 30.300 0.045 0.000 0.868 280 R HN 0.691 nan 8.270 nan 0.000 0.453 281 E N -0.067 120.178 120.200 0.075 0.000 2.118 281 E HA -0.188 4.189 4.350 0.046 0.000 0.195 281 E C 1.645 178.311 176.600 0.110 0.000 0.992 281 E CA 0.871 57.324 56.400 0.088 0.000 0.804 281 E CB 0.131 29.826 29.700 -0.007 0.000 0.741 281 E HN 0.193 nan 8.360 nan 0.000 0.458 282 L N -0.112 121.138 121.223 0.045 0.000 2.189 282 L HA 0.041 4.408 4.340 0.046 0.000 0.199 282 L C 2.081 178.958 176.870 0.012 0.000 1.074 282 L CA 0.912 55.764 54.840 0.020 0.000 0.783 282 L CB -0.922 41.171 42.059 0.056 0.000 0.955 282 L HN 0.016 nan 8.230 nan 0.000 0.460 283 R N 0.738 121.210 120.500 -0.048 0.000 2.328 283 R HA -0.062 4.305 4.340 0.046 0.000 0.207 283 R C 1.010 177.207 176.300 -0.172 0.000 1.056 283 R CA 0.447 56.449 56.100 -0.164 0.000 1.016 283 R CB -0.140 30.025 30.300 -0.225 0.000 0.872 283 R HN 0.512 nan 8.270 nan 0.000 0.471 284 E N -1.252 118.841 120.200 -0.179 0.000 2.583 284 E HA 0.104 4.482 4.350 0.046 0.000 0.213 284 E C 0.241 176.415 176.600 -0.710 0.000 0.989 284 E CA -0.080 56.077 56.400 -0.404 0.000 0.991 284 E CB 0.556 29.990 29.700 -0.443 0.000 1.040 284 E HN 0.340 nan 8.360 nan 0.000 0.481 285 H N -0.717 118.344 119.070 -0.014 0.000 5.322 285 H HA 0.157 4.741 4.556 0.047 0.000 0.096 285 H C 1.648 177.006 175.328 0.049 0.000 1.316 285 H CA -0.436 55.621 56.048 0.016 0.000 0.255 285 H CB -0.433 29.309 29.762 -0.033 0.000 1.685 285 H HN -0.065 nan 8.280 nan 0.000 0.125 286 I N 0.818 121.395 120.570 0.011 0.000 2.248 286 I HA -0.260 3.938 4.170 0.046 0.000 0.248 286 I C 0.296 176.298 176.117 -0.192 0.000 1.107 286 I CA 1.679 62.823 61.300 -0.261 0.000 1.373 286 I CB 0.068 37.730 38.000 -0.564 0.000 1.055 286 I HN 0.081 nan 8.210 nan 0.000 0.418 287 F N 0.782 120.790 119.950 0.097 0.000 2.963 287 F HA 0.298 4.856 4.527 0.051 0.000 0.321 287 F C 0.427 176.244 175.800 0.029 0.000 1.234 287 F CA -1.153 56.914 58.000 0.112 0.000 1.296 287 F CB -1.058 37.931 39.000 -0.018 0.000 0.981 287 F HN -0.031 nan 8.300 nan 0.000 0.507 288 N N 1.375 120.213 118.700 0.229 0.000 2.400 288 N HA -0.073 4.695 4.740 0.046 0.000 0.278 288 N C 1.107 176.698 175.510 0.134 0.000 1.247 288 N CA 0.323 53.375 53.050 0.003 0.000 0.970 288 N CB -0.011 38.372 38.487 -0.173 0.000 1.312 288 N HN 0.042 nan 8.380 nan 0.000 0.488 289 F N 2.842 122.815 119.950 0.037 0.000 2.069 289 F HA -0.168 4.397 4.527 0.064 0.000 0.298 289 F C 2.258 178.058 175.800 0.001 0.000 1.113 289 F CA 1.076 59.106 58.000 0.050 0.000 1.214 289 F CB -0.709 38.312 39.000 0.036 0.000 0.978 289 F HN 0.509 nan 8.300 nan 0.000 0.474 290 K N 0.180 120.677 120.400 0.163 0.000 2.113 290 K HA -0.181 4.166 4.320 0.046 0.000 0.208 290 K C 2.034 178.617 176.600 -0.030 0.000 1.047 290 K CA 1.485 57.799 56.287 0.045 0.000 0.928 290 K CB -0.218 32.285 32.500 0.005 0.000 0.716 290 K HN 0.188 nan 8.250 nan 0.000 0.446 291 A N -0.748 121.983 122.820 -0.148 0.000 2.021 291 A HA -0.025 4.322 4.320 0.046 0.000 0.216 291 A C 1.136 178.595 177.584 -0.209 0.000 1.163 291 A CA 1.115 52.963 52.037 -0.315 0.000 0.676 291 A CB -0.253 18.355 19.000 -0.653 0.000 0.818 291 A HN 0.537 nan 8.150 nan 0.000 0.453 292 H N -2.763 116.377 119.070 0.116 0.000 3.266 292 H HA 0.271 4.853 4.556 0.044 0.000 0.246 292 H C 0.788 176.195 175.328 0.131 0.000 0.998 292 H CA -0.606 55.518 56.048 0.126 0.000 1.152 292 H CB 0.584 30.446 29.762 0.166 0.000 1.466 292 H HN 0.165 nan 8.280 nan 0.000 0.481 293 R N 1.803 122.446 120.500 0.238 0.000 2.539 293 R HA 0.105 4.472 4.340 0.046 0.000 0.275 293 R C -0.386 175.930 176.300 0.028 0.000 1.077 293 R CA 0.053 56.249 56.100 0.159 0.000 1.097 293 R CB 0.573 30.908 30.300 0.059 0.000 1.018 293 R HN 0.202 nan 8.270 nan 0.000 0.483 294 Q N 3.613 123.354 119.800 -0.099 0.000 2.773 294 Q HA 0.190 4.558 4.340 0.046 0.000 0.373 294 Q C -2.080 173.319 176.000 -1.001 0.000 0.940 294 Q CA -1.653 53.969 55.803 -0.303 0.000 1.015 294 Q CB 1.574 30.326 28.738 0.022 0.000 1.349 294 Q HN 0.496 nan 8.270 nan 0.000 0.413 295 P HA -0.193 nan 4.420 nan 0.000 0.222 295 P C 1.450 178.415 177.300 -0.557 0.000 1.147 295 P CA 1.097 63.703 63.100 -0.823 0.000 0.790 295 P CB 0.296 31.838 31.700 -0.262 0.000 0.780 296 Q N -0.148 119.353 119.800 -0.498 0.000 2.197 296 Q HA -0.224 4.144 4.340 0.046 0.000 0.207 296 Q C 0.819 176.537 176.000 -0.471 0.000 0.984 296 Q CA 1.899 57.422 55.803 -0.468 0.000 0.869 296 Q CB -1.682 26.702 28.738 -0.590 0.000 0.906 296 Q HN 0.472 nan 8.270 nan 0.000 0.426 297 H N -1.310 117.588 119.070 -0.288 0.000 2.529 297 H HA 0.139 4.726 4.556 0.053 0.000 0.277 297 H C 0.126 175.524 175.328 0.116 0.000 1.004 297 H CA 0.020 56.012 56.048 -0.094 0.000 1.167 297 H CB 0.383 30.106 29.762 -0.065 0.000 1.445 297 H HN 0.190 nan 8.280 nan 0.000 0.554 298 Y N -1.100 119.233 120.300 0.054 0.000 2.467 298 Y HA 0.280 4.842 4.550 0.020 0.000 0.250 298 Y C 2.263 178.178 175.900 0.024 0.000 1.155 298 Y CA -0.237 57.882 58.100 0.032 0.000 1.249 298 Y CB -0.289 38.171 38.460 0.000 0.000 1.146 298 Y HN 0.234 nan 8.280 nan 0.000 0.524 299 G N 1.258 110.149 108.800 0.152 0.000 2.656 299 G HA2 -0.362 3.625 3.960 0.046 0.000 0.223 299 G HA3 -0.362 3.625 3.960 0.046 0.000 0.223 299 G C 1.751 176.710 174.900 0.098 0.000 1.130 299 G CA 1.514 46.671 45.100 0.096 0.000 0.758 299 G HN 0.407 nan 8.290 nan 0.000 0.608 300 L N 0.836 122.118 121.223 0.099 0.000 2.187 300 L HA 0.041 4.409 4.340 0.046 0.000 0.213 300 L C 2.582 179.508 176.870 0.093 0.000 1.100 300 L CA 1.177 56.068 54.840 0.084 0.000 0.765 300 L CB -0.250 41.854 42.059 0.074 0.000 0.904 300 L HN 0.355 nan 8.230 nan 0.000 0.437 301 I N -1.576 119.053 120.570 0.098 0.000 2.454 301 I HA -0.308 3.889 4.170 0.046 0.000 0.254 301 I C 1.566 177.750 176.117 0.112 0.000 1.156 301 I CA 0.981 62.333 61.300 0.087 0.000 1.433 301 I CB -0.390 37.642 38.000 0.053 0.000 1.082 301 I HN 0.343 nan 8.210 nan 0.000 0.432 302 C N 0.425 119.804 119.300 0.133 0.000 2.974 302 C HA 0.207 4.695 4.460 0.046 0.000 0.282 302 C C 0.902 176.055 174.990 0.272 0.000 1.292 302 C CA -0.629 58.496 59.018 0.178 0.000 1.710 302 C CB -1.371 26.462 27.740 0.156 0.000 2.036 302 C HN 0.321 nan 8.230 nan 0.000 0.629 303 E N 1.353 121.673 120.200 0.201 0.000 2.338 303 E HA 0.470 4.848 4.350 0.046 0.000 0.272 303 E C -0.502 176.272 176.600 0.290 0.000 1.029 303 E CA 0.293 56.790 56.400 0.162 0.000 0.872 303 E CB 0.713 30.456 29.700 0.071 0.000 1.015 303 E HN 0.531 nan 8.360 nan 0.000 0.417 304 F N 0.000 119.965 119.950 0.026 0.000 2.286 304 F HA 0.000 4.535 4.527 0.013 0.000 0.279 304 F CA 0.000 58.014 58.000 0.023 0.000 1.383 304 F CB 0.000 39.012 39.000 0.020 0.000 1.145 304 F HN 0.000 nan 8.300 nan 0.000 0.574