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 2e88_1_A DATA FIRST_RESID 3 DATA SEQUENCE KAAAIGIDLG TTYSCVGVFQ HGKVEIIAND QGNRTTPSYV AFTDTERLIG DATA SEQUENCE DAAKNQVALN PQNTVFDAKR LIGRKFGDPV VQSDMKHWPF QVINDGDKPK DATA SEQUENCE VQVSYKGETK AFYPEEISSM VLTKMKEIAE AYLGYPVTNA VITVPAYFND DATA SEQUENCE SQRQATKDAG VIAGLNVLRI INEPTAAAIA YGLDRTGKGE RNVLIFDLGG DATA SEQUENCE GTFDVSILTI DDGIFEVKAT AGDTHLGGED FDNRLVNHFV EEFKRKHKKD DATA SEQUENCE ISQNKRAVRR LRTACERAKR TLSSSTQASL EIDSLFEGID FYTSITRARF DATA SEQUENCE EELCSDLFRS TLEPVEKALR DAKLDKAQIH DLVLVGGSTR IPKVQKLLQD DATA SEQUENCE FFNGRDLNKS INPDEAVAYG AAVQAAILMG D 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.480 176.600 -0.199 0.000 0.988 3 K CA 0.000 56.207 56.287 -0.133 0.000 0.838 3 K CB 0.000 32.397 32.500 -0.171 0.000 1.064 4 A N 2.104 124.762 122.820 -0.271 0.000 2.511 4 A HA 0.614 4.936 4.320 0.004 0.000 0.242 4 A C 0.443 178.016 177.584 -0.019 0.000 1.069 4 A CA 0.265 52.108 52.037 -0.323 0.000 0.763 4 A CB -0.110 18.742 19.000 -0.247 0.000 1.001 4 A HN 0.595 nan 8.150 nan 0.000 0.498 5 A N 1.784 124.696 122.820 0.154 0.000 2.386 5 A HA 0.601 4.923 4.320 0.004 0.000 0.248 5 A C 0.748 178.416 177.584 0.139 0.000 1.082 5 A CA 0.250 52.380 52.037 0.155 0.000 0.789 5 A CB 0.060 19.166 19.000 0.177 0.000 1.025 5 A HN 2.092 nan 8.150 nan 0.000 0.490 6 A N 1.072 123.946 122.820 0.090 0.000 2.279 6 A HA 0.683 5.005 4.320 0.004 0.000 0.303 6 A C 0.173 177.792 177.584 0.057 0.000 1.108 6 A CA -0.488 51.587 52.037 0.064 0.000 0.830 6 A CB 0.153 19.176 19.000 0.038 0.000 1.106 6 A HN 1.282 nan 8.150 nan 0.000 0.493 7 I N -1.188 119.406 120.570 0.039 0.000 2.750 7 I HA 0.829 5.002 4.170 0.004 0.000 0.308 7 I C 0.298 176.420 176.117 0.008 0.000 1.016 7 I CA -0.992 60.321 61.300 0.021 0.000 1.098 7 I CB 2.128 40.136 38.000 0.014 0.000 1.279 7 I HN 0.564 nan 8.210 nan 0.000 0.454 8 G N 4.458 113.255 108.800 -0.004 0.000 2.368 8 G HA2 0.678 4.640 3.960 0.004 0.000 0.320 8 G HA3 0.678 4.640 3.960 0.004 0.000 0.320 8 G C -1.130 173.764 174.900 -0.009 0.000 1.158 8 G CA -0.401 44.694 45.100 -0.008 0.000 0.912 8 G HN 0.408 nan 8.290 nan 0.000 0.456 9 I N 1.740 122.306 120.570 -0.008 0.000 2.447 9 I HA 0.247 4.419 4.170 0.004 0.000 0.287 9 I C -0.828 175.284 176.117 -0.007 0.000 1.023 9 I CA -1.019 60.278 61.300 -0.005 0.000 1.083 9 I CB 2.228 40.227 38.000 -0.002 0.000 1.245 9 I HN 0.375 nan 8.210 nan 0.000 0.434 10 D N 6.422 126.822 120.400 -0.000 0.000 2.365 10 D HA 0.175 4.817 4.640 0.004 0.000 0.237 10 D C -0.761 175.544 176.300 0.008 0.000 1.190 10 D CA -0.373 53.625 54.000 -0.003 0.000 0.867 10 D CB 0.847 41.654 40.800 0.011 0.000 1.050 10 D HN 0.326 nan 8.370 nan 0.000 0.491 11 L N 5.046 126.267 121.223 -0.004 0.000 2.358 11 L HA 0.540 4.882 4.340 0.004 0.000 0.274 11 L C 0.353 177.233 176.870 0.016 0.000 1.136 11 L CA -0.276 54.572 54.840 0.012 0.000 0.970 11 L CB 0.434 42.501 42.059 0.013 0.000 1.314 11 L HN 0.369 nan 8.230 nan 0.000 0.427 12 G N 1.970 110.797 108.800 0.046 0.000 2.476 12 G HA2 0.347 4.309 3.960 0.004 0.000 0.286 12 G HA3 0.347 4.309 3.960 0.004 0.000 0.286 12 G C 0.576 175.528 174.900 0.088 0.000 1.177 12 G CA 0.060 45.200 45.100 0.066 0.000 0.870 12 G HN 0.560 nan 8.290 nan 0.000 0.528 13 T N 0.143 114.762 114.554 0.109 0.000 2.708 13 T HA -0.165 4.187 4.350 0.004 0.000 0.266 13 T C 2.667 177.452 174.700 0.142 0.000 1.037 13 T CA 2.375 64.558 62.100 0.138 0.000 1.146 13 T CB -0.267 68.706 68.868 0.174 0.000 0.865 13 T HN 0.724 nan 8.240 nan 0.000 0.435 14 T N -1.907 112.746 114.554 0.166 0.000 3.046 14 T HA 0.227 4.580 4.350 0.004 0.000 0.242 14 T C 0.195 174.851 174.700 -0.073 0.000 1.018 14 T CA -0.088 62.089 62.100 0.127 0.000 1.131 14 T CB -0.077 68.931 68.868 0.233 0.000 0.904 14 T HN 0.284 nan 8.240 nan 0.000 0.459 15 Y N 0.671 121.042 120.300 0.119 0.000 2.545 15 Y HA 0.720 5.272 4.550 0.004 0.000 0.348 15 Y C -0.067 175.866 175.900 0.056 0.000 1.002 15 Y CA -1.082 57.068 58.100 0.082 0.000 1.039 15 Y CB 2.578 41.070 38.460 0.053 0.000 1.271 15 Y HN 0.056 nan 8.280 nan 0.000 0.467 16 S N 0.472 116.290 115.700 0.196 0.000 2.638 16 S HA 0.734 5.207 4.470 0.004 0.000 0.302 16 S C -1.482 173.176 174.600 0.095 0.000 1.096 16 S CA -0.647 57.618 58.200 0.109 0.000 0.953 16 S CB 1.976 65.212 63.200 0.061 0.000 1.107 16 S HN 0.732 nan 8.310 nan 0.000 0.503 17 C N 1.736 121.067 119.300 0.052 0.000 2.880 17 C HA 0.829 5.291 4.460 0.004 0.000 0.320 17 C C -1.027 173.965 174.990 0.004 0.000 1.176 17 C CA -0.294 58.740 59.018 0.027 0.000 1.390 17 C CB 0.751 28.507 27.740 0.028 0.000 1.846 17 C HN 0.736 nan 8.230 nan 0.000 0.478 18 V N 5.005 124.907 119.914 -0.020 0.000 2.656 18 V HA 0.970 5.092 4.120 0.004 0.000 0.307 18 V C 0.126 176.183 176.094 -0.062 0.000 1.051 18 V CA 0.789 63.070 62.300 -0.033 0.000 0.893 18 V CB 1.765 33.568 31.823 -0.034 0.000 0.999 18 V HN 1.312 nan 8.190 nan 0.000 0.426 19 G N 3.401 112.166 108.800 -0.057 0.000 2.605 19 G HA2 0.739 4.701 3.960 0.004 0.000 0.296 19 G HA3 0.739 4.701 3.960 0.004 0.000 0.296 19 G C -1.738 173.119 174.900 -0.072 0.000 1.304 19 G CA -0.528 44.517 45.100 -0.091 0.000 0.941 19 G HN 1.255 nan 8.290 nan 0.000 0.475 20 V N 0.377 120.239 119.914 -0.086 0.000 2.932 20 V HA 0.695 4.817 4.120 0.004 0.000 0.307 20 V C -1.825 174.247 176.094 -0.036 0.000 1.147 20 V CA -1.033 61.250 62.300 -0.029 0.000 0.951 20 V CB 1.892 33.710 31.823 -0.007 0.000 1.031 20 V HN 0.779 nan 8.190 nan 0.000 0.426 21 F N 6.892 126.775 119.950 -0.111 0.000 2.404 21 F HA 0.746 5.275 4.527 0.003 0.000 0.358 21 F C -0.012 175.729 175.800 -0.098 0.000 1.120 21 F CA 0.334 58.264 58.000 -0.116 0.000 1.144 21 F CB 0.871 39.815 39.000 -0.093 0.000 1.133 21 F HN 0.702 nan 8.300 nan 0.000 0.495 22 Q N 3.764 123.155 119.800 -0.681 0.000 2.527 22 Q HA 0.315 4.658 4.340 0.004 0.000 0.280 22 Q C -0.917 174.726 176.000 -0.596 0.000 0.977 22 Q CA -0.993 54.456 55.803 -0.591 0.000 0.837 22 Q CB 1.231 29.629 28.738 -0.567 0.000 1.454 22 Q HN 0.876 nan 8.270 nan 0.000 0.387 23 H N 0.717 119.627 119.070 -0.267 0.000 2.862 23 H HA -0.199 4.359 4.556 0.004 0.000 0.290 23 H C 0.888 176.056 175.328 -0.267 0.000 1.211 23 H CA 0.824 56.753 56.048 -0.198 0.000 1.140 23 H CB -1.593 28.084 29.762 -0.142 0.000 1.341 23 H HN 1.426 nan 8.280 nan 0.000 0.392 24 G N 0.163 108.771 108.800 -0.320 0.000 2.168 24 G HA2 -0.378 3.585 3.960 0.004 0.000 0.263 24 G HA3 -0.378 3.585 3.960 0.004 0.000 0.263 24 G C 0.229 174.918 174.900 -0.350 0.000 0.977 24 G CA 1.110 46.065 45.100 -0.241 0.000 0.659 24 G HN 0.873 nan 8.290 nan 0.000 0.533 25 K N -1.645 118.347 120.400 -0.681 0.000 2.533 25 K HA 0.765 5.087 4.320 0.004 0.000 0.272 25 K C -0.829 175.506 176.600 -0.442 0.000 0.985 25 K CA -1.152 54.931 56.287 -0.340 0.000 0.876 25 K CB 1.918 34.345 32.500 -0.122 0.000 1.452 25 K HN 0.177 nan 8.250 nan 0.000 0.439 26 V N 1.000 120.778 119.914 -0.228 0.000 2.546 26 V HA 0.266 4.389 4.120 0.004 0.000 0.284 26 V C -0.443 175.463 176.094 -0.314 0.000 1.050 26 V CA -0.239 61.838 62.300 -0.371 0.000 0.981 26 V CB 1.104 32.349 31.823 -0.965 0.000 0.990 26 V HN 0.801 nan 8.190 nan 0.000 0.474 27 E N 3.671 123.726 120.200 -0.242 0.000 2.224 27 E HA 0.457 4.810 4.350 0.004 0.000 0.265 27 E C -1.256 175.228 176.600 -0.193 0.000 0.878 27 E CA -0.717 55.584 56.400 -0.164 0.000 0.759 27 E CB 1.488 31.138 29.700 -0.084 0.000 1.164 27 E HN 0.450 nan 8.360 nan 0.000 0.414 28 I N 4.804 125.279 120.570 -0.159 0.000 2.395 28 I HA 0.216 4.388 4.170 0.004 0.000 0.289 28 I C 0.003 175.974 176.117 -0.244 0.000 1.023 28 I CA -0.503 60.709 61.300 -0.147 0.000 1.350 28 I CB 0.686 38.650 38.000 -0.061 0.000 1.409 28 I HN 0.515 nan 8.210 nan 0.000 0.507 29 I N 5.432 125.834 120.570 -0.281 0.000 2.342 29 I HA 0.356 4.528 4.170 0.004 0.000 0.291 29 I C 0.740 176.704 176.117 -0.256 0.000 1.010 29 I CA -0.069 60.978 61.300 -0.422 0.000 1.308 29 I CB 1.181 38.923 38.000 -0.429 0.000 1.400 29 I HN 0.611 nan 8.210 nan 0.000 0.488 30 A N 5.282 127.951 122.820 -0.251 0.000 2.340 30 A HA 0.518 4.840 4.320 0.004 0.000 0.268 30 A C 0.203 177.733 177.584 -0.090 0.000 1.100 30 A CA -0.566 51.393 52.037 -0.129 0.000 0.803 30 A CB 0.104 19.046 19.000 -0.097 0.000 1.043 30 A HN 0.826 nan 8.150 nan 0.000 0.488 31 N N 0.331 119.000 118.700 -0.051 0.000 2.418 31 N HA 0.150 4.893 4.740 0.004 0.000 0.283 31 N C 0.249 175.748 175.510 -0.019 0.000 1.267 31 N CA 0.050 53.082 53.050 -0.030 0.000 0.975 31 N CB 0.037 38.513 38.487 -0.018 0.000 1.167 31 N HN 0.575 nan 8.380 nan 0.000 0.581 32 D N -2.336 118.058 120.400 -0.011 0.000 2.351 32 D HA -0.154 4.489 4.640 0.004 0.000 0.216 32 D C 0.932 177.227 176.300 -0.008 0.000 0.968 32 D CA 1.085 55.082 54.000 -0.006 0.000 0.899 32 D CB -0.196 40.600 40.800 -0.005 0.000 0.907 32 D HN 0.583 nan 8.370 nan 0.000 0.514 33 Q N -0.828 118.965 119.800 -0.011 0.000 2.282 33 Q HA 0.340 4.682 4.340 0.004 0.000 0.206 33 Q C 1.244 177.236 176.000 -0.014 0.000 0.878 33 Q CA 0.589 56.385 55.803 -0.012 0.000 0.944 33 Q CB 0.367 29.097 28.738 -0.013 0.000 1.100 33 Q HN 0.366 nan 8.270 nan 0.000 0.509 34 G N 0.440 109.230 108.800 -0.016 0.000 2.159 34 G HA2 -0.242 3.721 3.960 0.004 0.000 0.256 34 G HA3 -0.242 3.721 3.960 0.004 0.000 0.256 34 G C -0.263 174.620 174.900 -0.029 0.000 0.977 34 G CA -0.008 45.079 45.100 -0.021 0.000 0.652 34 G HN 0.293 nan 8.290 nan 0.000 0.531 35 N N 0.101 118.786 118.700 -0.025 0.000 2.472 35 N HA 0.349 5.091 4.740 0.004 0.000 0.277 35 N C 1.300 176.789 175.510 -0.034 0.000 1.081 35 N CA -0.422 52.612 53.050 -0.026 0.000 0.973 35 N CB 0.914 39.398 38.487 -0.006 0.000 1.105 35 N HN 0.284 nan 8.380 nan 0.000 0.470 36 R N -0.149 120.324 120.500 -0.045 0.000 2.276 36 R HA 0.002 4.345 4.340 0.004 0.000 0.203 36 R C 0.368 176.648 176.300 -0.032 0.000 1.017 36 R CA 0.710 56.779 56.100 -0.052 0.000 1.010 36 R CB 0.090 30.357 30.300 -0.055 0.000 0.900 36 R HN 0.653 nan 8.270 nan 0.000 0.469 37 T N -2.630 111.916 114.554 -0.013 0.000 2.906 37 T HA 0.445 4.797 4.350 0.004 0.000 0.295 37 T C -0.362 174.425 174.700 0.145 0.000 1.061 37 T CA -0.733 61.396 62.100 0.048 0.000 1.000 37 T CB 2.840 71.701 68.868 -0.012 0.000 1.103 37 T HN -0.255 nan 8.240 nan 0.000 0.486 38 T N 3.416 118.097 114.554 0.211 0.000 2.861 38 T HA 0.595 4.947 4.350 0.004 0.000 0.287 38 T C -2.841 171.949 174.700 0.150 0.000 1.003 38 T CA -1.292 60.910 62.100 0.171 0.000 0.977 38 T CB 1.691 70.596 68.868 0.061 0.000 0.996 38 T HN 0.431 nan 8.240 nan 0.000 0.448 39 P HA 0.167 nan 4.420 nan 0.000 0.268 39 P C -0.369 176.912 177.300 -0.032 0.000 1.204 39 P CA -0.189 62.701 63.100 -0.351 0.000 0.768 39 P CB 0.331 31.754 31.700 -0.462 0.000 0.842 40 S N 2.478 118.203 115.700 0.042 0.000 3.983 40 S HA 0.205 4.678 4.470 0.004 0.000 0.194 40 S C -0.484 174.169 174.600 0.089 0.000 1.464 40 S CA 0.079 58.315 58.200 0.060 0.000 1.021 40 S CB -1.183 62.032 63.200 0.026 0.000 1.424 40 S HN 0.310 nan 8.310 nan 0.000 0.473 41 Y N 0.046 120.273 120.300 -0.122 0.000 2.485 41 Y HA 0.613 5.165 4.550 0.003 0.000 0.345 41 Y C -0.066 175.732 175.900 -0.171 0.000 0.998 41 Y CA -1.231 56.805 58.100 -0.107 0.000 1.059 41 Y CB 1.593 39.991 38.460 -0.103 0.000 1.234 41 Y HN 0.014 nan 8.280 nan 0.000 0.461 42 V N 2.473 122.315 119.914 -0.119 0.000 2.623 42 V HA 0.836 4.958 4.120 0.004 0.000 0.304 42 V C -0.708 175.142 176.094 -0.406 0.000 1.054 42 V CA -0.943 61.158 62.300 -0.332 0.000 0.882 42 V CB 1.501 33.050 31.823 -0.456 0.000 1.002 42 V HN 0.864 nan 8.190 nan 0.000 0.424 43 A N 4.506 127.040 122.820 -0.477 0.000 2.355 43 A HA 0.978 5.301 4.320 0.004 0.000 0.324 43 A C -1.332 175.882 177.584 -0.616 0.000 1.117 43 A CA -0.400 51.429 52.037 -0.345 0.000 0.785 43 A CB 1.129 20.071 19.000 -0.096 0.000 1.254 43 A HN 0.618 nan 8.150 nan 0.000 0.453 44 F N 1.003 120.895 119.950 -0.097 0.000 2.482 44 F HA 0.617 5.146 4.527 0.004 0.000 0.331 44 F C 0.992 176.860 175.800 0.113 0.000 1.115 44 F CA -0.089 57.871 58.000 -0.067 0.000 0.955 44 F CB 2.592 41.499 39.000 -0.154 0.000 1.136 44 F HN 0.733 nan 8.300 nan 0.000 0.452 45 T N -2.662 112.101 114.554 0.348 0.000 2.762 45 T HA 0.303 4.655 4.350 0.004 0.000 0.272 45 T C 0.522 175.368 174.700 0.244 0.000 0.982 45 T CA -0.733 61.512 62.100 0.241 0.000 1.013 45 T CB 1.335 70.286 68.868 0.140 0.000 1.309 45 T HN 0.384 nan 8.240 nan 0.000 0.572 46 D N 0.700 121.182 120.400 0.137 0.000 2.309 46 D HA 0.002 4.645 4.640 0.004 0.000 0.212 46 D C 1.791 178.116 176.300 0.042 0.000 0.968 46 D CA 1.977 56.024 54.000 0.078 0.000 0.882 46 D CB -0.040 40.791 40.800 0.051 0.000 0.918 46 D HN 0.834 nan 8.370 nan 0.000 0.503 47 T N -3.436 111.162 114.554 0.074 0.000 3.009 47 T HA 0.128 4.481 4.350 0.004 0.000 0.267 47 T C 0.475 175.231 174.700 0.093 0.000 0.942 47 T CA -0.446 61.681 62.100 0.044 0.000 0.883 47 T CB 1.017 69.905 68.868 0.033 0.000 1.192 47 T HN 0.275 nan 8.240 nan 0.000 0.524 48 E N 0.332 120.644 120.200 0.187 0.000 2.454 48 E HA 0.524 4.876 4.350 0.004 0.000 0.279 48 E C -1.506 175.248 176.600 0.256 0.000 1.029 48 E CA -1.313 55.218 56.400 0.218 0.000 0.831 48 E CB 1.645 31.399 29.700 0.089 0.000 1.405 48 E HN 0.116 nan 8.360 nan 0.000 0.463 49 R N 1.480 122.031 120.500 0.085 0.000 2.310 49 R HA 0.462 4.804 4.340 0.004 0.000 0.324 49 R C -1.127 175.030 176.300 -0.238 0.000 0.955 49 R CA -0.494 55.455 56.100 -0.252 0.000 0.830 49 R CB 0.767 30.880 30.300 -0.312 0.000 1.154 49 R HN 0.506 nan 8.270 nan 0.000 0.458 50 L N 5.759 126.802 121.223 -0.301 0.000 2.325 50 L HA 0.585 4.927 4.340 0.004 0.000 0.278 50 L C -0.720 176.008 176.870 -0.237 0.000 1.023 50 L CA -1.110 53.610 54.840 -0.199 0.000 0.811 50 L CB 1.753 43.734 42.059 -0.131 0.000 1.249 50 L HN 0.537 nan 8.230 nan 0.000 0.431 51 I N 1.285 121.759 120.570 -0.159 0.000 2.647 51 I HA 0.797 4.969 4.170 0.004 0.000 0.295 51 I C 0.589 176.658 176.117 -0.080 0.000 1.078 51 I CA -0.087 61.130 61.300 -0.137 0.000 1.048 51 I CB 1.761 39.679 38.000 -0.137 0.000 1.239 51 I HN 0.777 nan 8.210 nan 0.000 0.421 52 G N 3.958 112.729 108.800 -0.050 0.000 2.498 52 G HA2 -0.250 3.712 3.960 0.004 0.000 0.251 52 G HA3 -0.250 3.712 3.960 0.004 0.000 0.251 52 G C 0.570 175.426 174.900 -0.073 0.000 1.170 52 G CA 0.367 45.441 45.100 -0.042 0.000 0.944 52 G HN 0.537 nan 8.290 nan 0.000 0.567 53 D N 0.791 121.154 120.400 -0.061 0.000 2.123 53 D HA -0.023 4.619 4.640 0.004 0.000 0.196 53 D C 2.821 179.071 176.300 -0.082 0.000 0.992 53 D CA 2.312 56.268 54.000 -0.074 0.000 0.833 53 D CB -0.678 40.099 40.800 -0.039 0.000 0.954 53 D HN 0.823 nan 8.370 nan 0.000 0.455 54 A N 0.976 123.758 122.820 -0.064 0.000 1.972 54 A HA -0.037 4.285 4.320 0.004 0.000 0.219 54 A C 2.302 179.848 177.584 -0.064 0.000 1.169 54 A CA 2.087 54.090 52.037 -0.057 0.000 0.635 54 A CB -0.460 18.509 19.000 -0.050 0.000 0.810 54 A HN 0.254 nan 8.150 nan 0.000 0.446 55 A N -0.237 122.541 122.820 -0.071 0.000 1.872 55 A HA -0.084 4.238 4.320 0.004 0.000 0.214 55 A C 2.116 179.670 177.584 -0.050 0.000 1.187 55 A CA 1.778 53.789 52.037 -0.043 0.000 0.614 55 A CB -0.430 18.558 19.000 -0.020 0.000 0.826 55 A HN 0.510 nan 8.150 nan 0.000 0.442 56 K N -0.221 120.060 120.400 -0.199 0.000 2.147 56 K HA -0.171 4.151 4.320 0.004 0.000 0.205 56 K C 1.393 177.855 176.600 -0.230 0.000 1.049 56 K CA 1.517 57.534 56.287 -0.449 0.000 0.936 56 K CB -0.179 31.893 32.500 -0.713 0.000 0.722 56 K HN 0.386 nan 8.250 nan 0.000 0.446 57 N N 1.206 119.821 118.700 -0.141 0.000 2.364 57 N HA -0.154 4.588 4.740 0.004 0.000 0.183 57 N C 0.838 176.320 175.510 -0.047 0.000 1.022 57 N CA 1.129 54.128 53.050 -0.085 0.000 0.883 57 N CB 0.061 38.512 38.487 -0.061 0.000 0.965 57 N HN 0.474 nan 8.380 nan 0.000 0.438 58 Q N -0.745 119.038 119.800 -0.028 0.000 2.175 58 Q HA 0.272 4.615 4.340 0.004 0.000 0.225 58 Q C 1.058 177.079 176.000 0.036 0.000 0.837 58 Q CA -0.103 55.703 55.803 0.006 0.000 1.032 58 Q CB -0.026 28.720 28.738 0.013 0.000 1.137 58 Q HN -0.047 nan 8.270 nan 0.000 0.483 59 V N 0.174 120.108 119.914 0.033 0.000 2.490 59 V HA -0.153 3.970 4.120 0.004 0.000 0.250 59 V C 1.945 178.095 176.094 0.094 0.000 1.061 59 V CA 2.085 64.443 62.300 0.097 0.000 1.064 59 V CB -0.369 31.520 31.823 0.110 0.000 0.670 59 V HN 0.594 nan 8.190 nan 0.000 0.461 60 A N -0.355 122.498 122.820 0.054 0.000 2.014 60 A HA 0.039 4.361 4.320 0.004 0.000 0.218 60 A C 1.963 179.583 177.584 0.061 0.000 1.163 60 A CA 1.545 53.615 52.037 0.055 0.000 0.652 60 A CB -0.364 18.655 19.000 0.032 0.000 0.808 60 A HN 0.620 nan 8.150 nan 0.000 0.449 61 L N -1.464 119.793 121.223 0.057 0.000 2.529 61 L HA 0.178 4.520 4.340 0.004 0.000 0.223 61 L C 0.901 177.816 176.870 0.075 0.000 1.113 61 L CA 0.488 55.363 54.840 0.057 0.000 0.861 61 L CB -0.159 41.927 42.059 0.045 0.000 1.012 61 L HN 0.373 nan 8.230 nan 0.000 0.461 62 N N -0.235 118.522 118.700 0.096 0.000 2.651 62 N HA 0.128 4.870 4.740 0.004 0.000 0.277 62 N C -1.842 173.763 175.510 0.158 0.000 1.787 62 N CA -1.310 51.810 53.050 0.117 0.000 0.818 62 N CB 0.648 39.200 38.487 0.109 0.000 1.316 62 N HN -0.192 nan 8.380 nan 0.000 0.503 63 P HA -0.196 nan 4.420 nan 0.000 0.216 63 P C 0.766 178.222 177.300 0.260 0.000 1.150 63 P CA 1.345 64.579 63.100 0.223 0.000 0.837 63 P CB 0.483 32.295 31.700 0.187 0.000 0.786 64 Q N -0.780 119.144 119.800 0.206 0.000 2.297 64 Q HA -0.011 4.332 4.340 0.004 0.000 0.204 64 Q C 1.098 177.237 176.000 0.232 0.000 0.962 64 Q CA 0.787 56.719 55.803 0.215 0.000 0.879 64 Q CB -0.246 28.584 28.738 0.153 0.000 0.947 64 Q HN 0.374 nan 8.270 nan 0.000 0.462 65 N N 0.003 118.830 118.700 0.212 0.000 2.234 65 N HA 0.066 4.808 4.740 0.004 0.000 0.227 65 N C -0.713 174.934 175.510 0.228 0.000 1.151 65 N CA 0.219 53.401 53.050 0.221 0.000 0.865 65 N CB 1.391 40.016 38.487 0.229 0.000 1.066 65 N HN -0.062 nan 8.380 nan 0.000 0.515 66 T N 1.335 116.012 114.554 0.205 0.000 2.821 66 T HA 0.353 4.705 4.350 0.004 0.000 0.307 66 T C 0.248 175.007 174.700 0.098 0.000 1.034 66 T CA -0.331 61.872 62.100 0.172 0.000 0.953 66 T CB 1.849 70.872 68.868 0.258 0.000 0.968 66 T HN -0.247 nan 8.240 nan 0.000 0.462 67 V N 5.859 125.663 119.914 -0.185 0.000 2.481 67 V HA 0.762 4.884 4.120 0.004 0.000 0.286 67 V C -0.253 175.507 176.094 -0.557 0.000 1.042 67 V CA -0.620 61.252 62.300 -0.713 0.000 0.928 67 V CB 0.390 31.780 31.823 -0.722 0.000 0.986 67 V HN 0.851 nan 8.190 nan 0.000 0.462 68 F N 0.222 119.718 119.950 -0.756 0.000 2.789 68 F HA 0.710 5.239 4.527 0.004 0.000 0.319 68 F C 0.079 175.613 175.800 -0.444 0.000 1.168 68 F CA -1.387 56.162 58.000 -0.752 0.000 0.934 68 F CB 0.873 39.127 39.000 -1.243 0.000 1.375 68 F HN 0.395 nan 8.300 nan 0.000 0.480 69 D N -0.346 119.996 120.400 -0.096 0.000 3.012 69 D HA -0.203 4.439 4.640 0.004 0.000 0.222 69 D C 1.354 177.564 176.300 -0.150 0.000 1.167 69 D CA 1.100 55.094 54.000 -0.010 0.000 0.854 69 D CB -1.177 39.700 40.800 0.128 0.000 1.107 69 D HN 0.940 nan 8.370 nan 0.000 0.421 70 A N 0.078 122.764 122.820 -0.222 0.000 2.076 70 A HA -0.212 4.111 4.320 0.004 0.000 0.220 70 A C 2.035 179.608 177.584 -0.018 0.000 1.160 70 A CA 1.957 53.885 52.037 -0.182 0.000 0.653 70 A CB -0.269 18.624 19.000 -0.179 0.000 0.801 70 A HN 0.327 nan 8.150 nan 0.000 0.455 71 K N -0.343 120.091 120.400 0.058 0.000 2.362 71 K HA -0.066 4.256 4.320 0.004 0.000 0.200 71 K C 1.919 178.653 176.600 0.224 0.000 1.046 71 K CA 0.898 57.287 56.287 0.170 0.000 0.952 71 K CB -0.097 32.523 32.500 0.201 0.000 0.753 71 K HN 0.480 nan 8.250 nan 0.000 0.466 72 R N -0.282 120.347 120.500 0.214 0.000 2.240 72 R HA 0.052 4.394 4.340 0.004 0.000 0.203 72 R C 1.680 178.121 176.300 0.235 0.000 1.011 72 R CA 0.523 56.791 56.100 0.281 0.000 1.007 72 R CB 0.178 30.743 30.300 0.442 0.000 0.911 72 R HN 0.196 nan 8.270 nan 0.000 0.468 73 L N -0.149 121.169 121.223 0.159 0.000 2.515 73 L HA 0.173 4.515 4.340 0.004 0.000 0.223 73 L C 0.558 177.461 176.870 0.055 0.000 1.079 73 L CA -0.494 54.422 54.840 0.126 0.000 0.857 73 L CB 0.194 42.308 42.059 0.091 0.000 1.050 73 L HN 0.058 nan 8.230 nan 0.000 0.476 74 I N 1.414 122.001 120.570 0.028 0.000 2.752 74 I HA 0.097 4.269 4.170 0.004 0.000 0.289 74 I C 1.383 177.437 176.117 -0.105 0.000 1.197 74 I CA 0.788 62.079 61.300 -0.015 0.000 1.432 74 I CB 0.356 38.368 38.000 0.020 0.000 1.359 74 I HN 0.351 nan 8.210 nan 0.000 0.571 75 G N 5.894 114.649 108.800 -0.075 0.000 2.168 75 G HA2 -0.300 3.662 3.960 0.004 0.000 0.263 75 G HA3 -0.300 3.662 3.960 0.004 0.000 0.263 75 G C 0.648 175.496 174.900 -0.087 0.000 0.977 75 G CA 0.426 45.462 45.100 -0.107 0.000 0.659 75 G HN 0.659 nan 8.290 nan 0.000 0.533 76 R N -0.745 119.730 120.500 -0.042 0.000 2.782 76 R HA 0.666 5.008 4.340 0.004 0.000 0.258 76 R C -0.238 176.082 176.300 0.035 0.000 1.055 76 R CA -0.949 55.144 56.100 -0.013 0.000 1.065 76 R CB 0.693 30.994 30.300 0.001 0.000 1.172 76 R HN 0.001 nan 8.270 nan 0.000 0.510 77 K N 0.764 121.188 120.400 0.040 0.000 2.098 77 K HA 0.139 4.461 4.320 0.004 0.000 0.261 77 K C 0.383 177.055 176.600 0.120 0.000 0.987 77 K CA -0.399 55.939 56.287 0.085 0.000 0.916 77 K CB 0.343 32.880 32.500 0.062 0.000 1.039 77 K HN 0.391 nan 8.250 nan 0.000 0.455 78 F N 1.020 120.997 119.950 0.045 0.000 2.126 78 F HA -0.092 4.438 4.527 0.004 0.000 0.299 78 F C 1.628 177.453 175.800 0.041 0.000 1.096 78 F CA 2.310 60.343 58.000 0.054 0.000 1.255 78 F CB -0.239 38.791 39.000 0.051 0.000 0.997 78 F HN 0.673 nan 8.300 nan 0.000 0.479 79 G N -0.476 108.371 108.800 0.077 0.000 2.848 79 G HA2 -0.148 3.814 3.960 0.004 0.000 0.208 79 G HA3 -0.148 3.814 3.960 0.004 0.000 0.208 79 G C 0.183 175.042 174.900 -0.068 0.000 1.152 79 G CA 0.172 45.261 45.100 -0.019 0.000 0.789 79 G HN 0.294 nan 8.290 nan 0.000 0.531 80 D N 1.181 121.544 120.400 -0.061 0.000 2.493 80 D HA 0.011 4.653 4.640 0.004 0.000 0.240 80 D C -0.641 175.608 176.300 -0.084 0.000 1.142 80 D CA -1.688 52.282 54.000 -0.051 0.000 0.872 80 D CB 1.819 42.602 40.800 -0.029 0.000 1.173 80 D HN 0.090 nan 8.370 nan 0.000 0.467 81 P HA -0.149 nan 4.420 nan 0.000 0.219 81 P C 1.575 178.826 177.300 -0.081 0.000 1.146 81 P CA 0.485 63.541 63.100 -0.073 0.000 0.808 81 P CB 0.415 32.084 31.700 -0.050 0.000 0.779 82 V N 0.087 119.963 119.914 -0.064 0.000 2.358 82 V HA -0.164 3.958 4.120 0.004 0.000 0.246 82 V C 2.845 178.891 176.094 -0.079 0.000 1.047 82 V CA 1.508 63.772 62.300 -0.060 0.000 1.035 82 V CB -0.969 30.840 31.823 -0.022 0.000 0.658 82 V HN -0.050 nan 8.190 nan 0.000 0.452 83 V N -0.481 119.392 119.914 -0.068 0.000 2.307 83 V HA -0.243 3.879 4.120 0.004 0.000 0.245 83 V C 2.611 178.598 176.094 -0.178 0.000 1.045 83 V CA 1.707 63.968 62.300 -0.065 0.000 1.024 83 V CB -0.688 31.095 31.823 -0.067 0.000 0.651 83 V HN 0.501 nan 8.190 nan 0.000 0.449 84 Q N -0.291 119.372 119.800 -0.230 0.000 2.096 84 Q HA -0.204 4.138 4.340 0.004 0.000 0.204 84 Q C 2.568 178.453 176.000 -0.193 0.000 0.982 84 Q CA 2.177 57.831 55.803 -0.247 0.000 0.850 84 Q CB -0.751 27.860 28.738 -0.211 0.000 0.901 84 Q HN 0.631 nan 8.270 nan 0.000 0.422 85 S N 0.530 116.133 115.700 -0.161 0.000 2.371 85 S HA -0.118 4.354 4.470 0.004 0.000 0.224 85 S C 1.333 175.834 174.600 -0.166 0.000 1.029 85 S CA 1.023 59.145 58.200 -0.131 0.000 0.978 85 S CB 0.005 63.151 63.200 -0.089 0.000 0.833 85 S HN 0.216 nan 8.310 nan 0.000 0.466 86 D N 1.183 121.395 120.400 -0.313 0.000 2.178 86 D HA -0.044 4.599 4.640 0.004 0.000 0.201 86 D C 1.897 177.600 176.300 -0.994 0.000 0.980 86 D CA 0.944 54.541 54.000 -0.671 0.000 0.842 86 D CB -0.337 39.892 40.800 -0.950 0.000 0.948 86 D HN 0.462 nan 8.370 nan 0.000 0.472 87 M N 0.546 119.768 119.600 -0.630 0.000 2.202 87 M HA -0.196 4.287 4.480 0.004 0.000 0.262 87 M C 1.968 178.087 176.300 -0.302 0.000 1.063 87 M CA 1.361 56.459 55.300 -0.336 0.000 1.097 87 M CB -0.231 32.312 32.600 -0.096 0.000 1.382 87 M HN 0.033 nan 8.290 nan 0.000 0.413 88 K N -0.670 119.509 120.400 -0.368 0.000 2.439 88 K HA -0.130 4.192 4.320 0.004 0.000 0.197 88 K C 0.673 176.949 176.600 -0.540 0.000 1.041 88 K CA 1.380 57.415 56.287 -0.420 0.000 0.970 88 K CB -0.290 31.926 32.500 -0.474 0.000 0.773 88 K HN 0.448 nan 8.250 nan 0.000 0.479 89 H N -1.208 117.652 119.070 -0.349 0.000 2.622 89 H HA 0.173 4.732 4.556 0.004 0.000 0.269 89 H C -0.269 174.947 175.328 -0.186 0.000 0.977 89 H CA -0.331 55.552 56.048 -0.276 0.000 1.179 89 H CB 0.202 29.772 29.762 -0.321 0.000 1.458 89 H HN 0.144 nan 8.280 nan 0.000 0.531 90 W N 2.628 123.814 121.300 -0.190 0.000 2.376 90 W HA 0.222 4.884 4.660 0.003 0.000 0.322 90 W C -1.546 174.728 176.519 -0.408 0.000 1.160 90 W CA -2.731 54.320 57.345 -0.490 0.000 1.218 90 W CB 0.491 29.203 29.460 -1.246 0.000 1.205 90 W HN 0.041 nan 8.180 nan 0.000 0.559 91 P HA -0.029 nan 4.420 nan 0.000 0.240 91 P C -0.025 177.326 177.300 0.085 0.000 1.190 91 P CA 0.553 63.704 63.100 0.084 0.000 0.781 91 P CB 0.131 31.969 31.700 0.231 0.000 0.931 92 F N -0.426 119.592 119.950 0.113 0.000 2.403 92 F HA 0.738 5.267 4.527 0.003 0.000 0.326 92 F C 0.398 176.236 175.800 0.063 0.000 1.081 92 F CA -2.063 55.965 58.000 0.046 0.000 1.041 92 F CB -0.034 38.933 39.000 -0.054 0.000 1.234 92 F HN -0.356 nan 8.300 nan 0.000 0.503 93 Q N 1.227 121.197 119.800 0.284 0.000 2.261 93 Q HA 0.579 4.921 4.340 0.004 0.000 0.252 93 Q C -1.517 174.639 176.000 0.260 0.000 0.915 93 Q CA -0.425 55.495 55.803 0.196 0.000 0.915 93 Q CB 1.495 30.308 28.738 0.124 0.000 1.204 93 Q HN 0.704 nan 8.270 nan 0.000 0.421 94 V N 5.828 125.888 119.914 0.244 0.000 2.540 94 V HA 0.545 4.667 4.120 0.004 0.000 0.302 94 V C -0.496 175.764 176.094 0.278 0.000 1.035 94 V CA -0.760 61.711 62.300 0.284 0.000 0.873 94 V CB 1.218 33.267 31.823 0.378 0.000 0.992 94 V HN 0.818 nan 8.190 nan 0.000 0.428 95 I N 1.305 121.975 120.570 0.166 0.000 3.067 95 I HA 0.584 4.756 4.170 0.004 0.000 0.312 95 I C -0.306 175.639 176.117 -0.287 0.000 1.073 95 I CA -0.846 60.441 61.300 -0.022 0.000 1.016 95 I CB 1.884 39.830 38.000 -0.090 0.000 1.227 95 I HN 0.576 nan 8.210 nan 0.000 0.456 96 N N 1.508 119.728 118.700 -0.801 0.000 2.426 96 N HA 0.245 4.987 4.740 0.004 0.000 0.275 96 N C -1.455 173.812 175.510 -0.405 0.000 1.019 96 N CA -0.250 52.170 53.050 -1.050 0.000 0.941 96 N CB 0.539 38.097 38.487 -1.549 0.000 1.123 96 N HN 0.741 nan 8.380 nan 0.000 0.486 97 D N 3.034 123.317 120.400 -0.195 0.000 2.346 97 D HA 0.235 4.877 4.640 0.004 0.000 0.255 97 D C 0.357 176.667 176.300 0.017 0.000 1.276 97 D CA -0.045 53.913 54.000 -0.070 0.000 0.941 97 D CB 0.322 41.104 40.800 -0.029 0.000 1.199 97 D HN 0.874 nan 8.370 nan 0.000 0.537 98 G N 4.034 112.824 108.800 -0.016 0.000 2.221 98 G HA2 -0.311 3.651 3.960 0.004 0.000 0.265 98 G HA3 -0.311 3.651 3.960 0.004 0.000 0.265 98 G C 0.661 175.581 174.900 0.034 0.000 1.041 98 G CA 0.668 45.775 45.100 0.013 0.000 0.807 98 G HN 0.748 nan 8.290 nan 0.000 0.502 99 D N -1.944 118.478 120.400 0.037 0.000 3.077 99 D HA -0.165 4.478 4.640 0.004 0.000 0.212 99 D C 0.573 176.974 176.300 0.167 0.000 1.125 99 D CA 2.147 56.216 54.000 0.115 0.000 0.970 99 D CB -0.796 40.060 40.800 0.094 0.000 1.110 99 D HN 0.804 nan 8.370 nan 0.000 0.419 100 K N 0.656 121.146 120.400 0.149 0.000 2.182 100 K HA 0.461 4.783 4.320 0.004 0.000 0.262 100 K C -2.482 174.276 176.600 0.263 0.000 0.957 100 K CA -1.727 54.678 56.287 0.196 0.000 0.842 100 K CB 2.161 34.768 32.500 0.178 0.000 1.099 100 K HN 0.052 nan 8.250 nan 0.000 0.438 101 P HA 0.209 nan 4.420 nan 0.000 0.282 101 P C -1.270 176.168 177.300 0.230 0.000 1.249 101 P CA -0.455 62.859 63.100 0.357 0.000 0.806 101 P CB 1.159 33.086 31.700 0.377 0.000 0.984 102 K N 0.989 121.458 120.400 0.115 0.000 2.464 102 K HA 0.450 4.772 4.320 0.004 0.000 0.253 102 K C -0.973 175.632 176.600 0.007 0.000 0.933 102 K CA -1.108 55.160 56.287 -0.031 0.000 0.801 102 K CB 2.459 34.805 32.500 -0.257 0.000 1.271 102 K HN 0.140 nan 8.250 nan 0.000 0.430 103 V N 2.705 122.610 119.914 -0.014 0.000 2.461 103 V HA 0.142 4.264 4.120 0.004 0.000 0.275 103 V C -0.024 176.049 176.094 -0.035 0.000 1.047 103 V CA -0.355 61.941 62.300 -0.006 0.000 0.955 103 V CB 1.124 32.850 31.823 -0.163 0.000 0.988 103 V HN 0.689 nan 8.190 nan 0.000 0.471 104 Q N 4.128 123.927 119.800 -0.001 0.000 2.293 104 Q HA 0.713 5.055 4.340 0.004 0.000 0.261 104 Q C -0.942 175.044 176.000 -0.022 0.000 0.960 104 Q CA -0.462 55.309 55.803 -0.054 0.000 0.882 104 Q CB 1.959 30.674 28.738 -0.039 0.000 1.275 104 Q HN 0.765 nan 8.270 nan 0.000 0.445 105 V N -0.332 119.535 119.914 -0.078 0.000 3.182 105 V HA 0.692 4.815 4.120 0.004 0.000 0.308 105 V C -0.805 175.282 176.094 -0.012 0.000 1.240 105 V CA -0.953 61.323 62.300 -0.039 0.000 1.063 105 V CB 2.070 33.814 31.823 -0.132 0.000 1.076 105 V HN 0.666 nan 8.190 nan 0.000 0.446 106 S N 1.362 117.101 115.700 0.064 0.000 2.442 106 S HA 0.737 5.209 4.470 0.004 0.000 0.297 106 S C -1.311 173.421 174.600 0.220 0.000 1.131 106 S CA -0.200 58.061 58.200 0.102 0.000 1.092 106 S CB 0.622 63.880 63.200 0.098 0.000 0.998 106 S HN 0.987 nan 8.310 nan 0.000 0.478 107 Y N 2.593 122.919 120.300 0.043 0.000 2.361 107 Y HA 0.329 4.881 4.550 0.004 0.000 0.328 107 Y C -0.169 175.785 175.900 0.090 0.000 1.044 107 Y CA -1.575 56.597 58.100 0.120 0.000 1.085 107 Y CB 0.528 39.070 38.460 0.136 0.000 1.194 107 Y HN 0.802 nan 8.280 nan 0.000 0.438 108 K N 4.676 125.010 120.400 -0.111 0.000 3.077 108 K HA -0.207 4.115 4.320 0.004 0.000 0.264 108 K C 0.883 177.427 176.600 -0.094 0.000 1.008 108 K CA 1.077 57.241 56.287 -0.204 0.000 0.740 108 K CB -1.563 30.660 32.500 -0.461 0.000 1.273 108 K HN 1.467 nan 8.250 nan 0.000 0.477 109 G N -0.201 108.591 108.800 -0.015 0.000 2.184 109 G HA2 -0.349 3.613 3.960 0.004 0.000 0.264 109 G HA3 -0.349 3.613 3.960 0.004 0.000 0.264 109 G C -0.195 174.701 174.900 -0.006 0.000 0.975 109 G CA 0.962 46.059 45.100 -0.004 0.000 0.642 109 G HN 0.659 nan 8.290 nan 0.000 0.536 110 E N -0.483 119.713 120.200 -0.005 0.000 2.393 110 E HA 0.629 4.981 4.350 0.004 0.000 0.273 110 E C -0.860 175.741 176.600 0.002 0.000 0.918 110 E CA -0.925 55.469 56.400 -0.010 0.000 0.773 110 E CB 1.146 30.827 29.700 -0.032 0.000 1.275 110 E HN 0.000 nan 8.360 nan 0.000 0.451 111 T N 2.415 116.955 114.554 -0.023 0.000 2.814 111 T HA 0.242 4.594 4.350 0.004 0.000 0.297 111 T C -0.357 174.285 174.700 -0.097 0.000 0.956 111 T CA -0.388 61.685 62.100 -0.046 0.000 1.123 111 T CB 0.238 69.074 68.868 -0.052 0.000 0.902 111 T HN 0.194 nan 8.240 nan 0.000 0.528 112 K N 1.531 121.844 120.400 -0.146 0.000 2.469 112 K HA 0.797 5.119 4.320 0.004 0.000 0.254 112 K C -0.861 175.449 176.600 -0.483 0.000 0.939 112 K CA -0.806 55.289 56.287 -0.320 0.000 0.812 112 K CB 2.662 35.003 32.500 -0.265 0.000 1.301 112 K HN 0.609 nan 8.250 nan 0.000 0.433 113 A N 2.066 124.458 122.820 -0.714 0.000 2.401 113 A HA 0.887 5.209 4.320 0.004 0.000 0.310 113 A C -1.482 175.500 177.584 -1.004 0.000 1.075 113 A CA -0.623 51.034 52.037 -0.633 0.000 0.746 113 A CB 0.743 19.498 19.000 -0.408 0.000 1.277 113 A HN 0.500 nan 8.150 nan 0.000 0.425 114 F N 0.379 120.136 119.950 -0.321 0.000 2.556 114 F HA 0.530 5.059 4.527 0.004 0.000 0.314 114 F C -0.510 175.143 175.800 -0.246 0.000 1.106 114 F CA -0.464 57.370 58.000 -0.276 0.000 0.911 114 F CB 1.505 40.389 39.000 -0.193 0.000 1.190 114 F HN 0.549 nan 8.300 nan 0.000 0.448 115 Y N 2.795 123.157 120.300 0.103 0.000 2.357 115 Y HA 0.164 4.717 4.550 0.003 0.000 0.340 115 Y C -1.395 174.535 175.900 0.049 0.000 1.260 115 Y CA -1.452 56.681 58.100 0.054 0.000 1.425 115 Y CB 0.051 38.533 38.460 0.036 0.000 1.326 115 Y HN 0.379 nan 8.280 nan 0.000 0.580 116 P HA -0.201 nan 4.420 nan 0.000 0.216 116 P C 1.215 178.559 177.300 0.072 0.000 1.150 116 P CA 2.044 65.193 63.100 0.082 0.000 0.837 116 P CB 0.189 31.928 31.700 0.065 0.000 0.786 117 E N 0.426 120.686 120.200 0.100 0.000 2.268 117 E HA -0.205 4.148 4.350 0.004 0.000 0.195 117 E C 1.524 178.172 176.600 0.080 0.000 0.995 117 E CA 1.235 57.676 56.400 0.069 0.000 0.836 117 E CB -0.834 28.893 29.700 0.045 0.000 0.763 117 E HN 0.378 nan 8.360 nan 0.000 0.491 118 E N 0.550 120.832 120.200 0.137 0.000 2.046 118 E HA -0.088 4.265 4.350 0.004 0.000 0.190 118 E C 2.227 178.847 176.600 0.033 0.000 0.982 118 E CA 0.745 57.226 56.400 0.134 0.000 0.800 118 E CB 0.019 29.881 29.700 0.270 0.000 0.756 118 E HN 0.222 nan 8.360 nan 0.000 0.449 119 I N 1.123 121.692 120.570 -0.001 0.000 2.179 119 I HA -0.225 3.947 4.170 0.004 0.000 0.242 119 I C 2.304 178.369 176.117 -0.087 0.000 1.088 119 I CA 1.292 62.531 61.300 -0.103 0.000 1.357 119 I CB -1.109 36.805 38.000 -0.142 0.000 1.051 119 I HN -0.011 nan 8.210 nan 0.000 0.409 120 S N 0.935 116.609 115.700 -0.042 0.000 2.423 120 S HA -0.125 4.347 4.470 0.004 0.000 0.231 120 S C 2.123 176.712 174.600 -0.018 0.000 1.014 120 S CA 1.417 59.601 58.200 -0.026 0.000 0.965 120 S CB -0.263 62.942 63.200 0.007 0.000 0.785 120 S HN 0.653 nan 8.310 nan 0.000 0.495 121 S N 1.654 117.349 115.700 -0.008 0.000 2.402 121 S HA -0.036 4.436 4.470 0.004 0.000 0.229 121 S C 1.796 176.381 174.600 -0.026 0.000 1.021 121 S CA 0.895 59.093 58.200 -0.003 0.000 0.974 121 S CB -0.469 62.742 63.200 0.018 0.000 0.800 121 S HN 0.449 nan 8.310 nan 0.000 0.484 122 M N 0.875 120.440 119.600 -0.060 0.000 2.200 122 M HA 0.016 4.498 4.480 0.004 0.000 0.265 122 M C 2.232 178.482 176.300 -0.083 0.000 1.066 122 M CA 1.075 56.319 55.300 -0.093 0.000 1.127 122 M CB -0.518 31.980 32.600 -0.170 0.000 1.379 122 M HN 0.221 nan 8.290 nan 0.000 0.420 123 V N 0.834 120.704 119.914 -0.074 0.000 2.358 123 V HA -0.232 3.890 4.120 0.004 0.000 0.246 123 V C 2.283 178.360 176.094 -0.029 0.000 1.047 123 V CA 1.566 63.836 62.300 -0.051 0.000 1.035 123 V CB -0.650 31.150 31.823 -0.038 0.000 0.658 123 V HN 0.456 nan 8.190 nan 0.000 0.452 124 L N -0.352 120.860 121.223 -0.020 0.000 2.083 124 L HA -0.172 4.170 4.340 0.004 0.000 0.209 124 L C 2.621 179.485 176.870 -0.010 0.000 1.083 124 L CA 1.793 56.628 54.840 -0.008 0.000 0.752 124 L CB -0.937 41.122 42.059 0.000 0.000 0.899 124 L HN 0.346 nan 8.230 nan 0.000 0.433 125 T N -0.699 113.845 114.554 -0.017 0.000 2.788 125 T HA -0.213 4.139 4.350 0.004 0.000 0.268 125 T C 1.927 176.615 174.700 -0.019 0.000 1.044 125 T CA 1.462 63.553 62.100 -0.015 0.000 1.139 125 T CB -0.069 68.787 68.868 -0.020 0.000 0.867 125 T HN 0.087 nan 8.240 nan 0.000 0.454 126 K N 1.046 121.429 120.400 -0.029 0.000 2.057 126 K HA 0.028 4.350 4.320 0.004 0.000 0.207 126 K C 2.066 178.655 176.600 -0.018 0.000 1.049 126 K CA 1.256 57.526 56.287 -0.028 0.000 0.931 126 K CB -0.350 32.128 32.500 -0.038 0.000 0.714 126 K HN 0.141 nan 8.250 nan 0.000 0.440 127 M N 0.782 120.374 119.600 -0.014 0.000 2.175 127 M HA -0.071 4.412 4.480 0.004 0.000 0.264 127 M C 2.066 178.360 176.300 -0.010 0.000 1.063 127 M CA 1.572 56.865 55.300 -0.010 0.000 1.119 127 M CB -0.929 31.669 32.600 -0.005 0.000 1.377 127 M HN 0.199 nan 8.290 nan 0.000 0.415 128 K N 0.712 121.108 120.400 -0.006 0.000 2.057 128 K HA -0.158 4.164 4.320 0.004 0.000 0.207 128 K C 1.785 178.384 176.600 -0.002 0.000 1.049 128 K CA 1.447 57.734 56.287 0.000 0.000 0.931 128 K CB 0.069 32.573 32.500 0.006 0.000 0.714 128 K HN 0.380 nan 8.250 nan 0.000 0.440 129 E N 0.437 120.634 120.200 -0.005 0.000 2.106 129 E HA -0.164 4.189 4.350 0.004 0.000 0.192 129 E C 2.001 178.597 176.600 -0.007 0.000 0.984 129 E CA 0.759 57.156 56.400 -0.006 0.000 0.806 129 E CB 0.017 29.712 29.700 -0.008 0.000 0.750 129 E HN 0.274 nan 8.360 nan 0.000 0.458 130 I N 1.212 121.775 120.570 -0.010 0.000 2.226 130 I HA -0.234 3.938 4.170 0.004 0.000 0.245 130 I C 2.430 178.545 176.117 -0.004 0.000 1.100 130 I CA 1.187 62.480 61.300 -0.012 0.000 1.374 130 I CB -1.278 36.706 38.000 -0.025 0.000 1.057 130 I HN 0.027 nan 8.210 nan 0.000 0.413 131 A N 0.246 123.059 122.820 -0.012 0.000 1.930 131 A HA -0.175 4.147 4.320 0.004 0.000 0.217 131 A C 2.206 179.779 177.584 -0.018 0.000 1.175 131 A CA 1.278 53.312 52.037 -0.005 0.000 0.627 131 A CB -0.512 18.479 19.000 -0.015 0.000 0.815 131 A HN 0.484 nan 8.150 nan 0.000 0.443 132 E N -0.119 120.060 120.200 -0.034 0.000 2.150 132 E HA -0.045 4.308 4.350 0.004 0.000 0.193 132 E C 2.254 178.814 176.600 -0.067 0.000 0.985 132 E CA 0.756 57.113 56.400 -0.072 0.000 0.814 132 E CB -0.259 29.427 29.700 -0.024 0.000 0.752 132 E HN 0.614 nan 8.360 nan 0.000 0.466 133 A N 0.876 123.688 122.820 -0.014 0.000 1.902 133 A HA -0.213 4.109 4.320 0.004 0.000 0.217 133 A C 2.025 179.616 177.584 0.011 0.000 1.181 133 A CA 1.297 53.334 52.037 -0.000 0.000 0.623 133 A CB -0.657 18.354 19.000 0.020 0.000 0.818 133 A HN 0.376 nan 8.150 nan 0.000 0.443 134 Y N 0.199 120.433 120.300 -0.110 0.000 2.220 134 Y HA -0.022 4.530 4.550 0.004 0.000 0.291 134 Y C 1.891 177.689 175.900 -0.171 0.000 1.129 134 Y CA 1.655 59.685 58.100 -0.116 0.000 1.161 134 Y CB -0.177 38.218 38.460 -0.107 0.000 0.997 134 Y HN 0.190 nan 8.280 nan 0.000 0.522 135 L N -0.991 120.058 121.223 -0.289 0.000 2.179 135 L HA 0.083 4.425 4.340 0.004 0.000 0.208 135 L C 1.953 178.489 176.870 -0.556 0.000 1.096 135 L CA 1.007 55.484 54.840 -0.605 0.000 0.779 135 L CB -0.666 40.813 42.059 -0.967 0.000 0.922 135 L HN 0.477 nan 8.230 nan 0.000 0.443 136 G N -0.612 107.984 108.800 -0.340 0.000 2.159 136 G HA2 -0.311 3.651 3.960 0.004 0.000 0.256 136 G HA3 -0.311 3.651 3.960 0.004 0.000 0.256 136 G C -0.037 174.849 174.900 -0.023 0.000 0.977 136 G CA 0.385 45.397 45.100 -0.147 0.000 0.652 136 G HN 0.438 nan 8.290 nan 0.000 0.531 137 Y N -2.758 117.532 120.300 -0.016 0.000 2.655 137 Y HA 0.779 5.331 4.550 0.004 0.000 0.336 137 Y C -3.023 172.877 175.900 -0.001 0.000 1.154 137 Y CA -3.570 54.525 58.100 -0.009 0.000 1.055 137 Y CB 0.041 38.494 38.460 -0.012 0.000 1.295 137 Y HN 0.032 nan 8.280 nan 0.000 0.465 138 P HA 0.268 nan 4.420 nan 0.000 0.271 138 P C -0.990 176.465 177.300 0.257 0.000 1.216 138 P CA -0.170 63.048 63.100 0.197 0.000 0.771 138 P CB 1.090 32.859 31.700 0.116 0.000 0.864 139 V N 3.082 123.088 119.914 0.153 0.000 2.398 139 V HA 0.300 4.423 4.120 0.004 0.000 0.286 139 V C 1.110 177.253 176.094 0.081 0.000 1.026 139 V CA 0.053 62.435 62.300 0.137 0.000 0.868 139 V CB 1.313 33.189 31.823 0.088 0.000 0.982 139 V HN 0.761 nan 8.190 nan 0.000 0.443 140 T N 0.186 114.782 114.554 0.069 0.000 3.004 140 T HA 0.296 4.648 4.350 0.004 0.000 0.266 140 T C 0.333 175.053 174.700 0.033 0.000 0.986 140 T CA -0.201 61.925 62.100 0.043 0.000 0.902 140 T CB -0.084 68.803 68.868 0.032 0.000 1.118 140 T HN 0.538 nan 8.240 nan 0.000 0.522 141 N N 0.678 119.400 118.700 0.038 0.000 2.238 141 N HA 0.772 5.514 4.740 0.004 0.000 0.302 141 N C -1.303 174.223 175.510 0.027 0.000 1.072 141 N CA -0.653 52.414 53.050 0.028 0.000 0.792 141 N CB 2.178 40.679 38.487 0.024 0.000 1.425 141 N HN 0.463 nan 8.380 nan 0.000 0.478 142 A N 0.742 123.573 122.820 0.018 0.000 2.606 142 A HA 0.690 5.012 4.320 0.004 0.000 0.293 142 A C -1.602 175.985 177.584 0.004 0.000 1.082 142 A CA -0.526 51.519 52.037 0.013 0.000 0.685 142 A CB 1.166 20.173 19.000 0.012 0.000 1.284 142 A HN 0.384 nan 8.150 nan 0.000 0.408 143 V N 1.467 121.380 119.914 -0.002 0.000 2.459 143 V HA 0.569 4.691 4.120 0.004 0.000 0.295 143 V C -0.968 175.118 176.094 -0.013 0.000 1.029 143 V CA -0.233 62.060 62.300 -0.011 0.000 0.874 143 V CB 1.268 33.080 31.823 -0.018 0.000 0.985 143 V HN 0.653 nan 8.190 nan 0.000 0.438 144 I N 3.816 124.377 120.570 -0.016 0.000 2.569 144 I HA 0.557 4.730 4.170 0.004 0.000 0.296 144 I C 0.473 176.568 176.117 -0.037 0.000 1.028 144 I CA -0.100 61.189 61.300 -0.018 0.000 1.082 144 I CB 2.384 40.382 38.000 -0.003 0.000 1.264 144 I HN 0.742 nan 8.210 nan 0.000 0.429 145 T N 3.112 117.633 114.554 -0.054 0.000 2.934 145 T HA 0.908 5.260 4.350 0.004 0.000 0.283 145 T C -0.220 174.392 174.700 -0.146 0.000 1.005 145 T CA -0.663 61.379 62.100 -0.097 0.000 1.041 145 T CB 1.675 70.483 68.868 -0.100 0.000 1.042 145 T HN 0.657 nan 8.240 nan 0.000 0.505 146 V N -2.576 117.198 119.914 -0.233 0.000 3.188 146 V HA 0.763 4.885 4.120 0.004 0.000 0.305 146 V C -3.324 172.409 176.094 -0.602 0.000 1.232 146 V CA -3.181 58.839 62.300 -0.466 0.000 1.043 146 V CB 1.445 33.067 31.823 -0.334 0.000 1.068 146 V HN 0.689 nan 8.190 nan 0.000 0.439 147 P HA 0.320 nan 4.420 nan 0.000 0.269 147 P C 0.722 177.587 177.300 -0.726 0.000 1.209 147 P CA 0.592 63.100 63.100 -0.986 0.000 0.776 147 P CB 1.100 31.835 31.700 -1.609 0.000 0.876 148 A N 2.986 125.512 122.820 -0.491 0.000 2.024 148 A HA -0.207 4.115 4.320 0.004 0.000 0.220 148 A C 1.342 178.876 177.584 -0.083 0.000 1.164 148 A CA 1.641 53.558 52.037 -0.201 0.000 0.643 148 A CB -1.594 17.367 19.000 -0.065 0.000 0.806 148 A HN 0.746 nan 8.150 nan 0.000 0.451 149 Y N -4.066 116.262 120.300 0.046 0.000 2.490 149 Y HA 0.515 5.067 4.550 0.003 0.000 0.281 149 Y C 0.201 176.248 175.900 0.244 0.000 1.174 149 Y CA -1.808 56.359 58.100 0.112 0.000 1.295 149 Y CB -0.703 37.809 38.460 0.086 0.000 1.062 149 Y HN 0.067 nan 8.280 nan 0.000 0.522 150 F N 3.936 123.833 119.950 -0.089 0.000 2.518 150 F HA 0.137 4.667 4.527 0.004 0.000 0.359 150 F C 0.673 176.484 175.800 0.018 0.000 1.118 150 F CA -1.393 56.597 58.000 -0.016 0.000 1.287 150 F CB 0.218 39.168 39.000 -0.083 0.000 1.132 150 F HN 0.290 nan 8.300 nan 0.000 0.587 151 N N 0.989 119.746 118.700 0.095 0.000 2.476 151 N HA 0.126 4.868 4.740 0.004 0.000 0.287 151 N C 0.423 175.945 175.510 0.021 0.000 1.262 151 N CA -0.434 52.645 53.050 0.049 0.000 0.980 151 N CB 0.185 38.680 38.487 0.014 0.000 1.163 151 N HN 0.335 nan 8.380 nan 0.000 0.592 152 D N -0.831 119.577 120.400 0.014 0.000 2.123 152 D HA -0.168 4.474 4.640 0.004 0.000 0.196 152 D C 1.582 177.873 176.300 -0.016 0.000 0.992 152 D CA 1.311 55.315 54.000 0.007 0.000 0.833 152 D CB -0.437 40.367 40.800 0.006 0.000 0.954 152 D HN 0.563 nan 8.370 nan 0.000 0.455 153 S N -0.138 115.538 115.700 -0.040 0.000 2.368 153 S HA -0.169 4.303 4.470 0.004 0.000 0.224 153 S C 1.835 176.375 174.600 -0.099 0.000 1.029 153 S CA 1.147 59.311 58.200 -0.060 0.000 0.988 153 S CB -0.038 63.124 63.200 -0.062 0.000 0.838 153 S HN 0.242 nan 8.310 nan 0.000 0.462 154 Q N 0.108 119.800 119.800 -0.179 0.000 2.119 154 Q HA -0.023 4.319 4.340 0.004 0.000 0.201 154 Q C 2.510 178.458 176.000 -0.087 0.000 0.972 154 Q CA 1.229 56.829 55.803 -0.339 0.000 0.847 154 Q CB -0.135 28.023 28.738 -0.967 0.000 0.903 154 Q HN 0.508 nan 8.270 nan 0.000 0.433 155 R N 0.263 120.780 120.500 0.027 0.000 2.075 155 R HA -0.177 4.165 4.340 0.004 0.000 0.232 155 R C 2.326 178.654 176.300 0.046 0.000 1.126 155 R CA 1.429 57.589 56.100 0.100 0.000 0.963 155 R CB -0.168 30.183 30.300 0.085 0.000 0.858 155 R HN 0.148 nan 8.270 nan 0.000 0.435 156 Q N 0.892 120.698 119.800 0.010 0.000 2.061 156 Q HA -0.130 4.212 4.340 0.004 0.000 0.204 156 Q C 1.939 177.937 176.000 -0.004 0.000 0.984 156 Q CA 2.227 58.029 55.803 -0.001 0.000 0.846 156 Q CB -0.314 28.414 28.738 -0.017 0.000 0.902 156 Q HN 0.342 nan 8.270 nan 0.000 0.421 157 A N -0.914 121.896 122.820 -0.016 0.000 1.972 157 A HA -0.148 4.174 4.320 0.004 0.000 0.219 157 A C 2.257 179.852 177.584 0.019 0.000 1.169 157 A CA 1.856 53.885 52.037 -0.014 0.000 0.635 157 A CB -0.867 18.112 19.000 -0.035 0.000 0.810 157 A HN 0.504 nan 8.150 nan 0.000 0.446 158 T N -0.455 114.128 114.554 0.048 0.000 2.812 158 T HA -0.104 4.248 4.350 0.004 0.000 0.264 158 T C 1.981 176.709 174.700 0.047 0.000 1.042 158 T CA 1.553 63.699 62.100 0.077 0.000 1.140 158 T CB -0.144 68.809 68.868 0.142 0.000 0.870 158 T HN 0.642 nan 8.240 nan 0.000 0.445 159 K N 0.929 121.351 120.400 0.037 0.000 2.057 159 K HA -0.180 4.142 4.320 0.004 0.000 0.207 159 K C 1.683 178.294 176.600 0.017 0.000 1.049 159 K CA 1.741 58.042 56.287 0.023 0.000 0.931 159 K CB -0.134 32.376 32.500 0.017 0.000 0.714 159 K HN 0.132 nan 8.250 nan 0.000 0.440 160 D N 0.587 120.995 120.400 0.013 0.000 2.123 160 D HA -0.150 4.492 4.640 0.004 0.000 0.196 160 D C 1.803 178.114 176.300 0.018 0.000 0.992 160 D CA 1.411 55.416 54.000 0.009 0.000 0.833 160 D CB -0.287 40.510 40.800 -0.005 0.000 0.954 160 D HN 0.394 nan 8.370 nan 0.000 0.455 161 A N 0.644 123.479 122.820 0.024 0.000 1.940 161 A HA -0.051 4.271 4.320 0.004 0.000 0.219 161 A C 2.377 179.974 177.584 0.022 0.000 1.176 161 A CA 2.125 54.179 52.037 0.027 0.000 0.631 161 A CB -1.046 17.972 19.000 0.030 0.000 0.814 161 A HN 0.318 nan 8.150 nan 0.000 0.446 162 G N -0.826 107.987 108.800 0.021 0.000 2.408 162 G HA2 -0.041 3.921 3.960 0.004 0.000 0.217 162 G HA3 -0.041 3.921 3.960 0.004 0.000 0.217 162 G C 1.463 176.374 174.900 0.017 0.000 1.150 162 G CA 1.148 46.258 45.100 0.017 0.000 0.776 162 G HN 0.321 nan 8.290 nan 0.000 0.542 163 V N 1.596 121.521 119.914 0.017 0.000 2.453 163 V HA -0.086 4.036 4.120 0.004 0.000 0.247 163 V C 2.762 178.868 176.094 0.020 0.000 1.048 163 V CA 0.814 63.124 62.300 0.017 0.000 1.049 163 V CB -0.281 31.550 31.823 0.014 0.000 0.672 163 V HN 0.274 nan 8.190 nan 0.000 0.457 164 I N 0.967 121.551 120.570 0.024 0.000 2.264 164 I HA -0.217 3.956 4.170 0.004 0.000 0.248 164 I C 2.501 178.634 176.117 0.027 0.000 1.111 164 I CA 1.988 63.307 61.300 0.031 0.000 1.382 164 I CB -1.299 36.726 38.000 0.041 0.000 1.060 164 I HN 0.349 nan 8.210 nan 0.000 0.418 165 A N 0.082 122.915 122.820 0.021 0.000 2.239 165 A HA 0.234 4.556 4.320 0.004 0.000 0.209 165 A C 1.829 179.424 177.584 0.018 0.000 1.171 165 A CA 0.961 53.007 52.037 0.016 0.000 0.768 165 A CB -0.768 18.238 19.000 0.010 0.000 0.790 165 A HN 0.618 nan 8.150 nan 0.000 0.478 166 G N -1.589 107.223 108.800 0.020 0.000 2.132 166 G HA2 -0.186 3.777 3.960 0.004 0.000 0.228 166 G HA3 -0.186 3.777 3.960 0.004 0.000 0.228 166 G C -0.125 174.788 174.900 0.021 0.000 1.000 166 G CA 0.245 45.357 45.100 0.021 0.000 0.693 166 G HN 0.463 nan 8.290 nan 0.000 0.515 167 L N 0.564 121.799 121.223 0.019 0.000 2.329 167 L HA 0.426 4.768 4.340 0.004 0.000 0.279 167 L C 0.604 177.484 176.870 0.016 0.000 1.014 167 L CA -0.920 53.931 54.840 0.019 0.000 0.814 167 L CB 1.711 43.781 42.059 0.017 0.000 1.257 167 L HN 0.278 nan 8.230 nan 0.000 0.424 168 N N 2.260 120.969 118.700 0.016 0.000 2.430 168 N HA 0.144 4.886 4.740 0.004 0.000 0.265 168 N C -0.966 174.551 175.510 0.011 0.000 1.100 168 N CA -0.492 52.566 53.050 0.012 0.000 0.961 168 N CB 1.283 39.777 38.487 0.011 0.000 1.075 168 N HN 0.292 nan 8.380 nan 0.000 0.478 169 V N 6.618 126.538 119.914 0.009 0.000 2.356 169 V HA 0.052 4.175 4.120 0.004 0.000 0.258 169 V C 1.667 177.764 176.094 0.005 0.000 1.065 169 V CA -0.270 62.035 62.300 0.008 0.000 0.935 169 V CB 0.588 32.416 31.823 0.009 0.000 1.061 169 V HN 0.724 nan 8.190 nan 0.000 0.484 170 L N 3.282 124.507 121.223 0.003 0.000 2.042 170 L HA -0.019 4.323 4.340 0.004 0.000 0.210 170 L C 1.328 178.196 176.870 -0.003 0.000 1.076 170 L CA 1.582 56.422 54.840 0.000 0.000 0.749 170 L CB -0.184 41.874 42.059 -0.002 0.000 0.893 170 L HN 0.616 nan 8.230 nan 0.000 0.432 171 R N -1.290 119.206 120.500 -0.006 0.000 2.709 171 R HA 0.423 4.765 4.340 0.004 0.000 0.270 171 R C -2.051 174.241 176.300 -0.013 0.000 1.038 171 R CA -0.733 55.362 56.100 -0.009 0.000 0.872 171 R CB 1.358 31.649 30.300 -0.015 0.000 1.259 171 R HN -0.165 nan 8.270 nan 0.000 0.473 172 I N 5.149 125.710 120.570 -0.014 0.000 2.355 172 I HA 0.376 4.548 4.170 0.004 0.000 0.288 172 I C -0.160 175.933 176.117 -0.040 0.000 0.999 172 I CA -0.566 60.723 61.300 -0.018 0.000 1.163 172 I CB 1.591 39.594 38.000 0.005 0.000 1.316 172 I HN 0.364 nan 8.210 nan 0.000 0.454 173 I N 2.880 123.410 120.570 -0.067 0.000 2.846 173 I HA 0.554 4.726 4.170 0.004 0.000 0.307 173 I C -0.406 175.631 176.117 -0.134 0.000 1.053 173 I CA -1.000 60.238 61.300 -0.103 0.000 1.050 173 I CB 1.337 39.261 38.000 -0.127 0.000 1.239 173 I HN 0.490 nan 8.210 nan 0.000 0.439 174 N N 2.749 121.351 118.700 -0.162 0.000 2.492 174 N HA 0.055 4.797 4.740 0.004 0.000 0.260 174 N C 0.589 175.987 175.510 -0.187 0.000 1.215 174 N CA -0.174 52.765 53.050 -0.184 0.000 0.923 174 N CB 1.169 39.556 38.487 -0.166 0.000 1.092 174 N HN 0.586 nan 8.380 nan 0.000 0.448 175 E N 2.115 122.197 120.200 -0.198 0.000 2.049 175 E HA -0.195 4.157 4.350 0.004 0.000 0.198 175 E C -0.753 175.782 176.600 -0.108 0.000 1.007 175 E CA 1.296 57.605 56.400 -0.151 0.000 0.809 175 E CB -0.551 29.048 29.700 -0.168 0.000 0.749 175 E HN 0.619 nan 8.360 nan 0.000 0.450 176 P HA -0.123 nan 4.420 nan 0.000 0.218 176 P C 1.123 178.382 177.300 -0.067 0.000 1.149 176 P CA 1.377 64.449 63.100 -0.046 0.000 0.817 176 P CB 0.028 31.716 31.700 -0.020 0.000 0.785 177 T N 0.308 114.751 114.554 -0.185 0.000 2.737 177 T HA -0.059 4.293 4.350 0.004 0.000 0.265 177 T C 2.089 176.598 174.700 -0.319 0.000 1.038 177 T CA 1.698 63.537 62.100 -0.435 0.000 1.144 177 T CB -0.801 67.664 68.868 -0.672 0.000 0.866 177 T HN 0.073 nan 8.240 nan 0.000 0.434 178 A N 1.511 124.211 122.820 -0.200 0.000 1.908 178 A HA 0.067 4.389 4.320 0.004 0.000 0.218 178 A C 2.625 180.193 177.584 -0.027 0.000 1.181 178 A CA 1.974 53.949 52.037 -0.104 0.000 0.627 178 A CB -1.113 17.842 19.000 -0.075 0.000 0.818 178 A HN 0.513 nan 8.150 nan 0.000 0.445 179 A N -0.330 122.489 122.820 -0.003 0.000 1.933 179 A HA 0.182 4.504 4.320 0.004 0.000 0.218 179 A C 2.476 180.145 177.584 0.142 0.000 1.175 179 A CA 2.009 54.085 52.037 0.066 0.000 0.628 179 A CB -0.908 18.147 19.000 0.091 0.000 0.814 179 A HN 1.048 nan 8.150 nan 0.000 0.444 180 A N -0.075 122.827 122.820 0.138 0.000 1.898 180 A HA -0.040 4.282 4.320 0.004 0.000 0.216 180 A C 2.087 179.809 177.584 0.229 0.000 1.181 180 A CA 1.417 53.593 52.037 0.233 0.000 0.620 180 A CB -0.565 18.652 19.000 0.360 0.000 0.819 180 A HN 0.483 nan 8.150 nan 0.000 0.442 181 I N -0.151 120.518 120.570 0.164 0.000 2.286 181 I HA -0.284 3.888 4.170 0.004 0.000 0.248 181 I C 2.933 179.109 176.117 0.098 0.000 1.115 181 I CA 0.934 62.323 61.300 0.148 0.000 1.392 181 I CB -0.286 37.758 38.000 0.072 0.000 1.065 181 I HN 0.364 nan 8.210 nan 0.000 0.418 182 A N 0.126 122.965 122.820 0.031 0.000 1.940 182 A HA -0.234 4.089 4.320 0.004 0.000 0.219 182 A C 1.841 179.215 177.584 -0.351 0.000 1.176 182 A CA 1.615 53.563 52.037 -0.149 0.000 0.631 182 A CB -0.879 17.897 19.000 -0.374 0.000 0.814 182 A HN 0.480 nan 8.150 nan 0.000 0.446 183 Y N -0.307 119.956 120.300 -0.062 0.000 2.462 183 Y HA 0.344 4.897 4.550 0.004 0.000 0.293 183 Y C 1.727 177.629 175.900 0.003 0.000 1.195 183 Y CA -0.025 58.042 58.100 -0.054 0.000 1.276 183 Y CB -0.389 38.042 38.460 -0.047 0.000 1.082 183 Y HN 0.438 nan 8.280 nan 0.000 0.514 184 G N 0.651 109.530 108.800 0.131 0.000 2.249 184 G HA2 -0.308 3.655 3.960 0.004 0.000 0.273 184 G HA3 -0.308 3.655 3.960 0.004 0.000 0.273 184 G C 0.803 175.763 174.900 0.102 0.000 1.036 184 G CA 0.612 45.778 45.100 0.110 0.000 0.824 184 G HN 0.514 nan 8.290 nan 0.000 0.504 185 L N 0.110 121.410 121.223 0.129 0.000 2.554 185 L HA 0.140 4.482 4.340 0.004 0.000 0.226 185 L C 1.763 178.638 176.870 0.009 0.000 1.137 185 L CA 1.038 55.923 54.840 0.076 0.000 0.863 185 L CB -0.043 42.077 42.059 0.101 0.000 0.985 185 L HN 0.453 nan 8.230 nan 0.000 0.451 186 D N -0.945 119.482 120.400 0.045 0.000 2.463 186 D HA -0.012 4.631 4.640 0.004 0.000 0.224 186 D C 1.380 177.661 176.300 -0.031 0.000 1.174 186 D CA -0.184 53.779 54.000 -0.061 0.000 0.829 186 D CB 0.155 40.988 40.800 0.055 0.000 0.993 186 D HN 0.185 nan 8.370 nan 0.000 0.497 187 R N -0.358 120.135 120.500 -0.011 0.000 2.362 187 R HA 0.115 4.457 4.340 0.004 0.000 0.227 187 R C 1.131 177.416 176.300 -0.024 0.000 0.905 187 R CA -0.024 56.072 56.100 -0.007 0.000 1.067 187 R CB 0.560 30.869 30.300 0.014 0.000 1.078 187 R HN 0.090 nan 8.270 nan 0.000 0.516 188 T N -0.970 113.557 114.554 -0.046 0.000 2.889 188 T HA 0.352 4.704 4.350 0.004 0.000 0.340 188 T C 0.889 175.557 174.700 -0.054 0.000 1.145 188 T CA 0.035 62.105 62.100 -0.051 0.000 0.986 188 T CB 0.861 69.686 68.868 -0.072 0.000 1.461 188 T HN 0.286 nan 8.240 nan 0.000 0.541 189 G N -0.271 108.496 108.800 -0.055 0.000 3.175 189 G HA2 0.503 4.465 3.960 0.004 0.000 0.153 189 G HA3 0.503 4.465 3.960 0.004 0.000 0.153 189 G C -0.782 174.081 174.900 -0.060 0.000 1.216 189 G CA -0.547 44.523 45.100 -0.049 0.000 0.943 189 G HN 0.763 nan 8.290 nan 0.000 0.611 190 K N -0.219 120.153 120.400 -0.048 0.000 2.295 190 K HA 0.502 4.824 4.320 0.004 0.000 0.270 190 K C 0.042 176.609 176.600 -0.054 0.000 1.011 190 K CA 1.063 57.321 56.287 -0.048 0.000 0.953 190 K CB 0.444 32.925 32.500 -0.033 0.000 0.956 190 K HN 1.478 nan 8.250 nan 0.000 0.477 191 G N 2.770 111.535 108.800 -0.059 0.000 3.326 191 G HA2 -0.099 3.863 3.960 0.004 0.000 0.681 191 G HA3 -0.099 3.863 3.960 0.004 0.000 0.681 191 G C -1.236 173.606 174.900 -0.096 0.000 1.255 191 G CA -0.906 44.157 45.100 -0.062 0.000 0.976 191 G HN 0.590 nan 8.290 nan 0.000 0.563 192 E N 1.750 121.905 120.200 -0.075 0.000 2.414 192 E HA 0.284 4.636 4.350 0.004 0.000 0.263 192 E C 0.392 176.884 176.600 -0.180 0.000 1.000 192 E CA 0.058 56.405 56.400 -0.089 0.000 0.914 192 E CB 0.731 30.417 29.700 -0.023 0.000 0.948 192 E HN 0.322 nan 8.360 nan 0.000 0.444 193 R N 2.587 122.953 120.500 -0.223 0.000 2.534 193 R HA 0.322 4.665 4.340 0.004 0.000 0.301 193 R C -0.865 175.399 176.300 -0.060 0.000 0.961 193 R CA -0.767 55.092 56.100 -0.401 0.000 0.871 193 R CB 1.303 31.384 30.300 -0.365 0.000 1.170 193 R HN 0.551 nan 8.270 nan 0.000 0.446 194 N N 0.833 119.682 118.700 0.248 0.000 2.425 194 N HA 0.375 5.118 4.740 0.004 0.000 0.268 194 N C -0.914 174.691 175.510 0.159 0.000 0.991 194 N CA -0.495 52.679 53.050 0.207 0.000 0.931 194 N CB 2.048 40.670 38.487 0.226 0.000 1.130 194 N HN 0.115 nan 8.380 nan 0.000 0.493 195 V N 2.895 122.867 119.914 0.098 0.000 2.540 195 V HA 0.397 4.519 4.120 0.004 0.000 0.302 195 V C -0.385 175.748 176.094 0.065 0.000 1.035 195 V CA -0.838 61.503 62.300 0.069 0.000 0.873 195 V CB 1.816 33.687 31.823 0.080 0.000 0.992 195 V HN 0.528 nan 8.190 nan 0.000 0.428 196 L N 5.526 126.762 121.223 0.021 0.000 2.313 196 L HA 0.677 5.019 4.340 0.004 0.000 0.283 196 L C -1.175 175.727 176.870 0.053 0.000 1.013 196 L CA -0.478 54.391 54.840 0.047 0.000 0.816 196 L CB 1.319 43.401 42.059 0.038 0.000 1.236 196 L HN 0.537 nan 8.230 nan 0.000 0.419 197 I N 5.616 126.240 120.570 0.089 0.000 2.321 197 I HA 0.269 4.441 4.170 0.004 0.000 0.291 197 I C -0.672 175.543 176.117 0.162 0.000 0.998 197 I CA 0.111 61.475 61.300 0.106 0.000 1.227 197 I CB 1.151 39.194 38.000 0.072 0.000 1.368 197 I HN 0.386 nan 8.210 nan 0.000 0.466 198 F N 6.299 126.277 119.950 0.046 0.000 2.375 198 F HA 0.455 4.984 4.527 0.003 0.000 0.361 198 F C -0.368 175.522 175.800 0.150 0.000 1.117 198 F CA -0.505 57.567 58.000 0.119 0.000 1.037 198 F CB 0.661 39.750 39.000 0.148 0.000 1.192 198 F HN 0.412 nan 8.300 nan 0.000 0.452 199 D N 7.116 127.505 120.400 -0.019 0.000 2.461 199 D HA 0.334 4.977 4.640 0.004 0.000 0.240 199 D C -1.865 174.515 176.300 0.134 0.000 1.094 199 D CA -0.230 53.809 54.000 0.064 0.000 0.868 199 D CB 1.245 42.054 40.800 0.015 0.000 1.062 199 D HN 0.528 nan 8.370 nan 0.000 0.530 200 L N 3.124 124.455 121.223 0.179 0.000 2.408 200 L HA 0.777 5.120 4.340 0.004 0.000 0.268 200 L C 0.831 177.777 176.870 0.127 0.000 0.986 200 L CA 0.315 55.267 54.840 0.186 0.000 0.820 200 L CB 1.987 44.106 42.059 0.099 0.000 1.303 200 L HN 0.571 nan 8.230 nan 0.000 0.411 201 G N 2.279 111.155 108.800 0.128 0.000 2.421 201 G HA2 -0.075 3.887 3.960 0.004 0.000 0.188 201 G HA3 -0.075 3.887 3.960 0.004 0.000 0.188 201 G C 0.329 175.320 174.900 0.152 0.000 1.001 201 G CA -0.039 45.119 45.100 0.098 0.000 0.693 201 G HN 1.137 nan 8.290 nan 0.000 0.479 202 G N -0.262 108.640 108.800 0.170 0.000 2.574 202 G HA2 0.542 4.504 3.960 0.004 0.000 0.248 202 G HA3 0.542 4.504 3.960 0.004 0.000 0.248 202 G C 1.438 176.461 174.900 0.205 0.000 1.422 202 G CA 0.457 45.672 45.100 0.191 0.000 1.051 202 G HN 1.117 nan 8.290 nan 0.000 0.560 203 G N -1.765 107.154 108.800 0.197 0.000 2.462 203 G HA2 0.208 4.170 3.960 0.004 0.000 0.220 203 G HA3 0.208 4.170 3.960 0.004 0.000 0.220 203 G C 0.732 175.735 174.900 0.172 0.000 1.121 203 G CA 1.773 46.989 45.100 0.194 0.000 0.758 203 G HN 0.860 nan 8.290 nan 0.000 0.559 204 T N -1.964 112.694 114.554 0.173 0.000 2.792 204 T HA 0.475 4.827 4.350 0.004 0.000 0.303 204 T C -2.067 172.760 174.700 0.213 0.000 1.310 204 T CA -0.817 61.381 62.100 0.163 0.000 1.007 204 T CB 1.351 70.291 68.868 0.119 0.000 1.335 204 T HN 0.013 nan 8.240 nan 0.000 0.504 205 F N 2.912 122.877 119.950 0.026 0.000 2.404 205 F HA 0.642 5.174 4.527 0.008 0.000 0.354 205 F C -0.701 175.070 175.800 -0.048 0.000 1.122 205 F CA -1.181 56.802 58.000 -0.028 0.000 1.080 205 F CB 0.618 39.598 39.000 -0.034 0.000 1.131 205 F HN 0.363 nan 8.300 nan 0.000 0.471 206 D N 5.172 125.280 120.400 -0.487 0.000 2.498 206 D HA 0.476 5.118 4.640 0.004 0.000 0.247 206 D C -1.118 174.794 176.300 -0.646 0.000 1.070 206 D CA -0.167 53.547 54.000 -0.478 0.000 0.842 206 D CB 2.791 43.539 40.800 -0.086 0.000 1.361 206 D HN 0.283 nan 8.370 nan 0.000 0.484 207 V N 1.633 121.225 119.914 -0.537 0.000 2.487 207 V HA 0.503 4.625 4.120 0.004 0.000 0.298 207 V C -0.280 175.751 176.094 -0.105 0.000 1.028 207 V CA -0.444 61.670 62.300 -0.310 0.000 0.860 207 V CB 1.875 33.539 31.823 -0.265 0.000 0.991 207 V HN 0.509 nan 8.190 nan 0.000 0.427 208 S N 5.407 121.096 115.700 -0.017 0.000 2.526 208 S HA 0.732 5.205 4.470 0.004 0.000 0.293 208 S C -0.712 173.927 174.600 0.065 0.000 1.092 208 S CA -0.528 57.689 58.200 0.029 0.000 0.980 208 S CB 1.874 65.091 63.200 0.029 0.000 1.048 208 S HN 0.532 nan 8.310 nan 0.000 0.483 209 I N 3.185 123.802 120.570 0.078 0.000 2.418 209 I HA 0.422 4.594 4.170 0.004 0.000 0.287 209 I C -1.065 175.110 176.117 0.098 0.000 1.008 209 I CA -0.531 60.826 61.300 0.095 0.000 1.104 209 I CB 1.193 39.255 38.000 0.104 0.000 1.264 209 I HN 0.331 nan 8.210 nan 0.000 0.438 210 L N 5.211 126.501 121.223 0.112 0.000 2.333 210 L HA 0.644 4.986 4.340 0.004 0.000 0.269 210 L C -0.229 176.702 176.870 0.100 0.000 1.010 210 L CA -0.649 54.271 54.840 0.133 0.000 0.818 210 L CB 2.162 44.352 42.059 0.219 0.000 1.306 210 L HN 0.434 nan 8.230 nan 0.000 0.430 211 T N 2.429 117.027 114.554 0.074 0.000 2.797 211 T HA 0.664 5.017 4.350 0.004 0.000 0.279 211 T C -0.502 174.158 174.700 -0.067 0.000 0.991 211 T CA -0.293 61.817 62.100 0.018 0.000 0.979 211 T CB 1.462 70.344 68.868 0.023 0.000 0.943 211 T HN 0.158 nan 8.240 nan 0.000 0.444 212 I N 3.198 123.672 120.570 -0.160 0.000 2.406 212 I HA 0.437 4.609 4.170 0.004 0.000 0.290 212 I C -0.315 175.654 176.117 -0.246 0.000 0.999 212 I CA -0.517 60.573 61.300 -0.350 0.000 1.124 212 I CB 1.691 39.401 38.000 -0.483 0.000 1.289 212 I HN 0.452 nan 8.210 nan 0.000 0.441 213 D N 5.606 125.872 120.400 -0.224 0.000 2.575 213 D HA 0.213 4.855 4.640 0.004 0.000 0.250 213 D C -0.390 175.829 176.300 -0.134 0.000 1.279 213 D CA -0.111 53.802 54.000 -0.145 0.000 0.925 213 D CB 0.959 41.705 40.800 -0.090 0.000 1.261 213 D HN 0.535 nan 8.370 nan 0.000 0.567 214 D N 3.209 123.535 120.400 -0.122 0.000 2.708 214 D HA -0.186 4.457 4.640 0.004 0.000 0.236 214 D C 1.038 177.278 176.300 -0.100 0.000 1.146 214 D CA 2.093 56.038 54.000 -0.091 0.000 0.662 214 D CB -1.076 39.688 40.800 -0.060 0.000 1.059 214 D HN 0.897 nan 8.370 nan 0.000 0.428 215 G N -1.221 107.482 108.800 -0.162 0.000 2.179 215 G HA2 -0.286 3.676 3.960 0.004 0.000 0.260 215 G HA3 -0.286 3.676 3.960 0.004 0.000 0.260 215 G C 0.340 175.146 174.900 -0.156 0.000 0.977 215 G CA 0.324 45.332 45.100 -0.154 0.000 0.641 215 G HN 0.511 nan 8.290 nan 0.000 0.533 216 I N 1.024 121.488 120.570 -0.177 0.000 2.331 216 I HA 0.544 4.716 4.170 0.004 0.000 0.292 216 I C 0.023 176.040 176.117 -0.167 0.000 0.998 216 I CA -1.399 59.859 61.300 -0.071 0.000 1.267 216 I CB 0.528 38.512 38.000 -0.027 0.000 1.386 216 I HN -0.050 nan 8.210 nan 0.000 0.476 217 F N 4.321 124.273 119.950 0.004 0.000 2.421 217 F HA 0.426 4.955 4.527 0.003 0.000 0.337 217 F C 0.670 176.476 175.800 0.011 0.000 1.105 217 F CA -0.521 57.483 58.000 0.007 0.000 1.049 217 F CB 1.191 40.195 39.000 0.007 0.000 1.139 217 F HN 0.430 nan 8.300 nan 0.000 0.479 218 E N 2.340 122.647 120.200 0.179 0.000 2.246 218 E HA 0.488 4.841 4.350 0.004 0.000 0.266 218 E C -1.731 174.941 176.600 0.120 0.000 0.880 218 E CA -0.725 55.746 56.400 0.119 0.000 0.762 218 E CB 1.927 31.668 29.700 0.068 0.000 1.180 218 E HN 0.408 nan 8.360 nan 0.000 0.416 219 V N 6.105 126.080 119.914 0.101 0.000 2.427 219 V HA 0.098 4.220 4.120 0.004 0.000 0.268 219 V C 1.016 177.156 176.094 0.076 0.000 1.046 219 V CA -0.247 62.106 62.300 0.090 0.000 0.970 219 V CB 0.949 32.817 31.823 0.075 0.000 1.001 219 V HN 0.673 nan 8.190 nan 0.000 0.476 220 K N 3.232 123.678 120.400 0.077 0.000 2.262 220 K HA 0.431 4.753 4.320 0.004 0.000 0.200 220 K C 0.510 177.148 176.600 0.064 0.000 1.049 220 K CA 0.839 57.167 56.287 0.068 0.000 0.979 220 K CB 0.696 33.238 32.500 0.071 0.000 0.773 220 K HN 0.773 nan 8.250 nan 0.000 0.474 221 A N 0.643 123.503 122.820 0.067 0.000 2.594 221 A HA 0.497 4.819 4.320 0.004 0.000 0.296 221 A C -1.079 176.537 177.584 0.054 0.000 1.056 221 A CA -0.658 51.414 52.037 0.058 0.000 0.693 221 A CB 1.122 20.158 19.000 0.061 0.000 1.278 221 A HN 0.086 nan 8.150 nan 0.000 0.408 222 T N -0.932 113.647 114.554 0.042 0.000 2.916 222 T HA 0.952 5.305 4.350 0.004 0.000 0.298 222 T C -0.364 174.326 174.700 -0.016 0.000 1.031 222 T CA 0.020 62.138 62.100 0.030 0.000 0.993 222 T CB 1.545 70.463 68.868 0.085 0.000 1.045 222 T HN 2.381 nan 8.240 nan 0.000 0.454 223 A N 1.193 123.972 122.820 -0.068 0.000 2.593 223 A HA 1.109 5.431 4.320 0.004 0.000 0.290 223 A C -0.031 177.425 177.584 -0.214 0.000 1.126 223 A CA -0.390 51.585 52.037 -0.103 0.000 0.695 223 A CB 1.500 20.465 19.000 -0.059 0.000 1.290 223 A HN 1.910 nan 8.150 nan 0.000 0.414 224 G N -0.831 107.855 108.800 -0.190 0.000 2.427 224 G HA2 0.527 4.489 3.960 0.004 0.000 0.306 224 G HA3 0.527 4.489 3.960 0.004 0.000 0.306 224 G C -2.519 172.372 174.900 -0.015 0.000 1.280 224 G CA 0.206 45.150 45.100 -0.261 0.000 0.837 224 G HN 0.927 nan 8.290 nan 0.000 0.482 225 D N -0.555 119.910 120.400 0.109 0.000 2.591 225 D HA 0.378 5.020 4.640 0.004 0.000 0.222 225 D C 1.256 177.607 176.300 0.085 0.000 1.360 225 D CA 0.315 54.409 54.000 0.156 0.000 0.967 225 D CB 1.306 42.276 40.800 0.283 0.000 1.456 225 D HN 0.524 nan 8.370 nan 0.000 0.588 226 T N 0.181 114.689 114.554 -0.077 0.000 3.163 226 T HA -0.053 4.299 4.350 0.004 0.000 0.260 226 T C 1.068 175.622 174.700 -0.244 0.000 1.156 226 T CA 0.935 62.939 62.100 -0.159 0.000 1.072 226 T CB -0.362 68.360 68.868 -0.243 0.000 0.937 226 T HN 0.414 nan 8.240 nan 0.000 0.528 227 H N -0.239 118.824 119.070 -0.011 0.000 2.539 227 H HA 0.376 4.934 4.556 0.004 0.000 0.267 227 H C 0.200 175.464 175.328 -0.106 0.000 0.982 227 H CA 0.009 56.018 56.048 -0.065 0.000 1.146 227 H CB 0.233 29.945 29.762 -0.082 0.000 1.382 227 H HN 0.211 nan 8.280 nan 0.000 0.577 228 L N 0.684 121.933 121.223 0.044 0.000 3.154 228 L HA 0.300 4.642 4.340 0.004 0.000 0.266 228 L C 1.157 178.151 176.870 0.206 0.000 1.300 228 L CA -0.190 54.659 54.840 0.014 0.000 1.028 228 L CB 0.237 42.303 42.059 0.012 0.000 1.412 228 L HN 0.135 nan 8.230 nan 0.000 0.564 229 G N -1.045 107.845 108.800 0.149 0.000 2.606 229 G HA2 0.365 4.328 3.960 0.004 0.000 0.252 229 G HA3 0.365 4.328 3.960 0.004 0.000 0.252 229 G C 1.089 176.187 174.900 0.331 0.000 1.206 229 G CA 0.072 45.302 45.100 0.217 0.000 0.861 229 G HN 0.344 nan 8.290 nan 0.000 0.561 230 G N -0.026 108.966 108.800 0.319 0.000 2.450 230 G HA2 -0.206 3.756 3.960 0.004 0.000 0.220 230 G HA3 -0.206 3.756 3.960 0.004 0.000 0.220 230 G C 1.423 176.526 174.900 0.339 0.000 1.130 230 G CA 1.256 46.566 45.100 0.350 0.000 0.760 230 G HN 0.765 nan 8.290 nan 0.000 0.557 231 E N 0.703 121.045 120.200 0.237 0.000 2.268 231 E HA -0.104 4.248 4.350 0.004 0.000 0.195 231 E C 1.205 177.878 176.600 0.121 0.000 0.995 231 E CA 1.106 57.609 56.400 0.171 0.000 0.836 231 E CB -0.289 29.495 29.700 0.140 0.000 0.763 231 E HN 0.368 nan 8.360 nan 0.000 0.491 232 D N 0.256 120.700 120.400 0.073 0.000 2.234 232 D HA -0.038 4.604 4.640 0.004 0.000 0.205 232 D C 1.629 177.814 176.300 -0.192 0.000 0.962 232 D CA 0.691 54.632 54.000 -0.099 0.000 0.855 232 D CB -0.171 40.502 40.800 -0.213 0.000 0.951 232 D HN 0.226 nan 8.370 nan 0.000 0.500 233 F N 1.604 121.544 119.950 -0.017 0.000 2.234 233 F HA -0.063 4.463 4.527 -0.001 0.000 0.296 233 F C 2.159 178.008 175.800 0.082 0.000 1.089 233 F CA 0.586 58.566 58.000 -0.034 0.000 1.343 233 F CB -0.065 38.924 39.000 -0.018 0.000 1.040 233 F HN -0.211 nan 8.300 nan 0.000 0.498 234 D N 0.108 120.676 120.400 0.280 0.000 2.117 234 D HA -0.165 4.478 4.640 0.004 0.000 0.197 234 D C 1.722 178.121 176.300 0.164 0.000 0.987 234 D CA 1.177 55.310 54.000 0.223 0.000 0.829 234 D CB -0.736 40.174 40.800 0.183 0.000 0.961 234 D HN 0.364 nan 8.370 nan 0.000 0.460 235 N N 0.302 119.065 118.700 0.104 0.000 2.149 235 N HA -0.123 4.620 4.740 0.004 0.000 0.188 235 N C 1.806 177.353 175.510 0.062 0.000 1.019 235 N CA 0.492 53.583 53.050 0.067 0.000 0.857 235 N CB 0.204 38.704 38.487 0.023 0.000 0.997 235 N HN 0.008 nan 8.380 nan 0.000 0.426 236 R N 1.037 121.562 120.500 0.042 0.000 2.075 236 R HA -0.021 4.322 4.340 0.004 0.000 0.232 236 R C 2.197 178.554 176.300 0.094 0.000 1.126 236 R CA 0.683 56.798 56.100 0.025 0.000 0.963 236 R CB -0.903 29.372 30.300 -0.041 0.000 0.858 236 R HN 0.344 nan 8.270 nan 0.000 0.435 237 L N 0.198 121.525 121.223 0.173 0.000 2.056 237 L HA -0.153 4.189 4.340 0.004 0.000 0.207 237 L C 2.457 179.498 176.870 0.284 0.000 1.078 237 L CA 0.972 55.946 54.840 0.224 0.000 0.749 237 L CB -0.443 41.816 42.059 0.333 0.000 0.901 237 L HN -0.045 nan 8.230 nan 0.000 0.433 238 V N 0.334 120.401 119.914 0.256 0.000 2.255 238 V HA -0.322 3.800 4.120 0.004 0.000 0.247 238 V C 2.232 178.433 176.094 0.180 0.000 1.051 238 V CA 2.054 64.499 62.300 0.241 0.000 1.018 238 V CB -0.713 31.196 31.823 0.143 0.000 0.641 238 V HN 0.521 nan 8.190 nan 0.000 0.445 239 N N -0.426 118.341 118.700 0.111 0.000 2.149 239 N HA -0.207 4.535 4.740 0.004 0.000 0.188 239 N C 1.793 177.341 175.510 0.063 0.000 1.019 239 N CA 1.895 54.984 53.050 0.064 0.000 0.857 239 N CB -0.625 37.883 38.487 0.036 0.000 0.997 239 N HN 0.752 nan 8.380 nan 0.000 0.426 240 H N 0.117 119.158 119.070 -0.048 0.000 2.290 240 H HA -0.076 4.483 4.556 0.006 0.000 0.298 240 H C 1.538 176.794 175.328 -0.120 0.000 1.087 240 H CA 1.796 57.750 56.048 -0.156 0.000 1.291 240 H CB -0.393 29.165 29.762 -0.340 0.000 1.369 240 H HN 0.087 nan 8.280 nan 0.000 0.492 241 F N -0.611 119.400 119.950 0.102 0.000 2.325 241 F HA -0.052 4.480 4.527 0.009 0.000 0.299 241 F C 2.609 178.435 175.800 0.044 0.000 1.090 241 F CA 0.732 58.821 58.000 0.149 0.000 1.392 241 F CB -0.592 38.633 39.000 0.375 0.000 1.053 241 F HN 0.076 nan 8.300 nan 0.000 0.521 242 V N -0.144 119.850 119.914 0.133 0.000 2.343 242 V HA -0.258 3.865 4.120 0.004 0.000 0.247 242 V C 2.446 178.552 176.094 0.020 0.000 1.051 242 V CA 2.077 64.374 62.300 -0.005 0.000 1.036 242 V CB -0.423 31.376 31.823 -0.040 0.000 0.654 242 V HN 0.204 nan 8.190 nan 0.000 0.451 243 E N 0.571 120.772 120.200 0.002 0.000 2.106 243 E HA -0.236 4.116 4.350 0.004 0.000 0.192 243 E C 2.162 178.766 176.600 0.006 0.000 0.984 243 E CA 1.777 58.170 56.400 -0.013 0.000 0.806 243 E CB -0.244 29.430 29.700 -0.044 0.000 0.750 243 E HN 0.686 nan 8.360 nan 0.000 0.458 244 E N -1.101 119.103 120.200 0.007 0.000 2.051 244 E HA -0.190 4.162 4.350 0.004 0.000 0.192 244 E C 1.867 178.580 176.600 0.188 0.000 0.991 244 E CA 1.100 57.552 56.400 0.087 0.000 0.799 244 E CB -0.384 29.423 29.700 0.179 0.000 0.748 244 E HN 0.362 nan 8.360 nan 0.000 0.449 245 F N 1.583 121.563 119.950 0.049 0.000 2.171 245 F HA -0.126 4.402 4.527 0.002 0.000 0.300 245 F C 2.249 178.039 175.800 -0.017 0.000 1.090 245 F CA 1.803 59.772 58.000 -0.051 0.000 1.293 245 F CB -0.046 38.688 39.000 -0.443 0.000 1.013 245 F HN -0.083 nan 8.300 nan 0.000 0.486 246 K N 0.780 121.296 120.400 0.194 0.000 2.057 246 K HA -0.161 4.161 4.320 0.004 0.000 0.206 246 K C 1.707 178.322 176.600 0.025 0.000 1.050 246 K CA 1.545 57.898 56.287 0.110 0.000 0.935 246 K CB -0.193 32.340 32.500 0.055 0.000 0.715 246 K HN 0.324 nan 8.250 nan 0.000 0.439 247 R N -0.069 120.429 120.500 -0.004 0.000 2.423 247 R HA 0.071 4.413 4.340 0.004 0.000 0.248 247 R C 1.359 177.606 176.300 -0.089 0.000 1.019 247 R CA 0.384 56.464 56.100 -0.032 0.000 1.119 247 R CB 0.177 30.465 30.300 -0.019 0.000 1.176 247 R HN 0.094 nan 8.270 nan 0.000 0.526 248 K N -0.179 120.112 120.400 -0.183 0.000 2.424 248 K HA 0.087 4.409 4.320 0.004 0.000 0.200 248 K C 0.730 177.006 176.600 -0.539 0.000 1.279 248 K CA -0.036 56.020 56.287 -0.385 0.000 0.918 248 K CB 0.646 32.823 32.500 -0.538 0.000 1.287 248 K HN 0.228 nan 8.250 nan 0.000 0.502 249 H N 0.494 119.449 119.070 -0.192 0.000 2.893 249 H HA 0.233 4.792 4.556 0.004 0.000 0.270 249 H C -0.336 174.980 175.328 -0.020 0.000 1.095 249 H CA 0.127 56.087 56.048 -0.147 0.000 1.186 249 H CB 1.064 30.636 29.762 -0.317 0.000 1.562 249 H HN 0.054 nan 8.280 nan 0.000 0.536 250 K N 0.932 121.370 120.400 0.063 0.000 3.088 250 K HA -0.199 4.123 4.320 0.004 0.000 0.273 250 K C -0.420 176.251 176.600 0.118 0.000 1.111 250 K CA 0.614 56.944 56.287 0.072 0.000 0.803 250 K CB -1.380 31.155 32.500 0.059 0.000 1.226 250 K HN 0.381 nan 8.250 nan 0.000 0.485 251 K N 0.435 120.942 120.400 0.178 0.000 2.324 251 K HA 0.302 4.624 4.320 0.004 0.000 0.253 251 K C -0.950 175.675 176.600 0.042 0.000 0.932 251 K CA -1.063 55.330 56.287 0.177 0.000 0.799 251 K CB 1.962 34.680 32.500 0.363 0.000 1.154 251 K HN -0.044 nan 8.250 nan 0.000 0.425 252 D N 3.728 124.070 120.400 -0.096 0.000 2.412 252 D HA 0.142 4.785 4.640 0.004 0.000 0.224 252 D C 0.744 176.776 176.300 -0.446 0.000 1.093 252 D CA -0.662 53.227 54.000 -0.185 0.000 0.850 252 D CB 0.691 41.440 40.800 -0.085 0.000 1.046 252 D HN 0.619 nan 8.370 nan 0.000 0.507 253 I N 1.257 121.432 120.570 -0.658 0.000 3.684 253 I HA 0.024 4.196 4.170 0.004 0.000 0.304 253 I C 1.456 177.345 176.117 -0.381 0.000 1.278 253 I CA 0.018 60.797 61.300 -0.868 0.000 1.272 253 I CB -0.082 37.278 38.000 -1.065 0.000 1.029 253 I HN 0.193 nan 8.210 nan 0.000 0.458 254 S N 0.857 116.411 115.700 -0.243 0.000 2.440 254 S HA -0.157 4.315 4.470 0.004 0.000 0.238 254 S C 1.770 176.328 174.600 -0.071 0.000 1.010 254 S CA 0.904 59.028 58.200 -0.126 0.000 0.972 254 S CB -0.370 62.779 63.200 -0.084 0.000 0.774 254 S HN 0.598 nan 8.310 nan 0.000 0.501 255 Q N 1.051 120.816 119.800 -0.059 0.000 2.408 255 Q HA 0.256 4.598 4.340 0.004 0.000 0.205 255 Q C 0.214 176.230 176.000 0.027 0.000 0.919 255 Q CA 0.054 55.854 55.803 -0.005 0.000 0.932 255 Q CB -0.379 28.367 28.738 0.013 0.000 1.058 255 Q HN 0.584 nan 8.270 nan 0.000 0.517 256 N N 1.865 120.586 118.700 0.035 0.000 2.415 256 N HA 0.022 4.764 4.740 0.004 0.000 0.250 256 N C 0.362 175.899 175.510 0.045 0.000 1.127 256 N CA 0.118 53.225 53.050 0.095 0.000 0.945 256 N CB 0.651 39.284 38.487 0.244 0.000 1.196 256 N HN 0.009 nan 8.380 nan 0.000 0.499 257 K N 2.102 122.528 120.400 0.044 0.000 2.211 257 K HA -0.064 4.259 4.320 0.004 0.000 0.204 257 K C 1.658 178.280 176.600 0.037 0.000 1.047 257 K CA 0.868 57.178 56.287 0.037 0.000 0.935 257 K CB 0.344 32.871 32.500 0.045 0.000 0.728 257 K HN 0.368 nan 8.250 nan 0.000 0.452 258 R N 0.272 120.797 120.500 0.042 0.000 2.075 258 R HA 0.073 4.416 4.340 0.004 0.000 0.226 258 R C 2.250 178.564 176.300 0.023 0.000 1.114 258 R CA 1.181 57.302 56.100 0.036 0.000 0.972 258 R CB -0.455 29.867 30.300 0.036 0.000 0.869 258 R HN 0.185 nan 8.270 nan 0.000 0.437 259 A N 0.598 123.434 122.820 0.027 0.000 1.883 259 A HA -0.137 4.185 4.320 0.004 0.000 0.217 259 A C 2.369 179.921 177.584 -0.054 0.000 1.186 259 A CA 1.798 53.826 52.037 -0.014 0.000 0.624 259 A CB -0.704 18.287 19.000 -0.015 0.000 0.822 259 A HN 0.120 nan 8.150 nan 0.000 0.444 260 V N -0.101 119.786 119.914 -0.045 0.000 2.407 260 V HA -0.281 3.841 4.120 0.004 0.000 0.248 260 V C 2.619 178.712 176.094 -0.001 0.000 1.055 260 V CA 2.246 64.525 62.300 -0.035 0.000 1.049 260 V CB -0.880 30.930 31.823 -0.022 0.000 0.662 260 V HN 0.523 nan 8.190 nan 0.000 0.455 261 R N -0.044 120.463 120.500 0.011 0.000 2.070 261 R HA -0.202 4.140 4.340 0.004 0.000 0.233 261 R C 2.533 178.839 176.300 0.010 0.000 1.137 261 R CA 1.928 58.040 56.100 0.020 0.000 0.945 261 R CB -0.411 29.907 30.300 0.029 0.000 0.845 261 R HN 0.330 nan 8.270 nan 0.000 0.430 262 R N 0.931 121.433 120.500 0.004 0.000 2.115 262 R HA -0.106 4.236 4.340 0.004 0.000 0.230 262 R C 1.985 178.285 176.300 -0.001 0.000 1.111 262 R CA 1.074 57.173 56.100 -0.001 0.000 0.976 262 R CB -0.468 29.832 30.300 0.001 0.000 0.870 262 R HN 0.169 nan 8.270 nan 0.000 0.445 263 L N 0.524 121.747 121.223 -0.000 0.000 2.156 263 L HA 0.046 4.388 4.340 0.004 0.000 0.208 263 L C 2.299 179.200 176.870 0.053 0.000 1.095 263 L CA 1.703 56.554 54.840 0.019 0.000 0.770 263 L CB -0.522 41.541 42.059 0.006 0.000 0.914 263 L HN 0.202 nan 8.230 nan 0.000 0.439 264 R N -1.171 119.357 120.500 0.047 0.000 2.070 264 R HA -0.149 4.193 4.340 0.004 0.000 0.233 264 R C 2.044 178.373 176.300 0.048 0.000 1.137 264 R CA 2.088 58.226 56.100 0.063 0.000 0.945 264 R CB -0.551 29.778 30.300 0.048 0.000 0.845 264 R HN 0.369 nan 8.270 nan 0.000 0.430 265 T N 0.744 115.309 114.554 0.018 0.000 2.665 265 T HA -0.206 4.147 4.350 0.004 0.000 0.268 265 T C 1.839 176.537 174.700 -0.003 0.000 1.035 265 T CA 1.593 63.693 62.100 -0.000 0.000 1.151 265 T CB -0.466 68.390 68.868 -0.019 0.000 0.862 265 T HN 0.502 nan 8.240 nan 0.000 0.438 266 A N 0.527 123.340 122.820 -0.013 0.000 1.908 266 A HA -0.145 4.177 4.320 0.004 0.000 0.218 266 A C 2.742 180.315 177.584 -0.018 0.000 1.181 266 A CA 1.688 53.699 52.037 -0.044 0.000 0.627 266 A CB -1.334 17.616 19.000 -0.083 0.000 0.818 266 A HN 0.652 nan 8.150 nan 0.000 0.445 267 C N -1.032 118.297 119.300 0.048 0.000 2.453 267 C HA -0.069 4.393 4.460 0.004 0.000 0.277 267 C C 2.669 177.703 174.990 0.074 0.000 1.262 267 C CA 1.117 60.209 59.018 0.122 0.000 1.718 267 C CB -1.173 26.702 27.740 0.225 0.000 2.031 267 C HN 0.811 nan 8.230 nan 0.000 0.480 268 E N 0.904 121.145 120.200 0.068 0.000 2.049 268 E HA -0.268 4.084 4.350 0.004 0.000 0.198 268 E C 2.308 178.911 176.600 0.005 0.000 1.007 268 E CA 1.486 57.920 56.400 0.057 0.000 0.809 268 E CB -0.173 29.569 29.700 0.070 0.000 0.749 268 E HN 0.541 nan 8.360 nan 0.000 0.450 269 R N 0.064 120.558 120.500 -0.010 0.000 2.096 269 R HA -0.190 4.152 4.340 0.004 0.000 0.240 269 R C 2.491 178.754 176.300 -0.062 0.000 1.139 269 R CA 1.421 57.497 56.100 -0.039 0.000 0.952 269 R CB -0.476 29.797 30.300 -0.046 0.000 0.854 269 R HN 0.263 nan 8.270 nan 0.000 0.436 270 A N 1.428 124.212 122.820 -0.060 0.000 1.877 270 A HA -0.236 4.086 4.320 0.004 0.000 0.216 270 A C 2.080 179.553 177.584 -0.185 0.000 1.186 270 A CA 1.655 53.639 52.037 -0.090 0.000 0.620 270 A CB -0.474 18.510 19.000 -0.027 0.000 0.822 270 A HN 0.283 nan 8.150 nan 0.000 0.443 271 K N -0.257 120.017 120.400 -0.210 0.000 2.034 271 K HA -0.247 4.075 4.320 0.004 0.000 0.214 271 K C 2.304 178.764 176.600 -0.232 0.000 1.051 271 K CA 1.840 57.910 56.287 -0.361 0.000 0.931 271 K CB -0.243 32.181 32.500 -0.127 0.000 0.715 271 K HN 0.503 nan 8.250 nan 0.000 0.446 272 R N -0.173 120.253 120.500 -0.124 0.000 2.103 272 R HA -0.155 4.188 4.340 0.004 0.000 0.234 272 R C 2.654 178.898 176.300 -0.093 0.000 1.132 272 R CA 2.216 58.261 56.100 -0.093 0.000 0.925 272 R CB -1.249 29.002 30.300 -0.083 0.000 0.842 272 R HN 0.511 nan 8.270 nan 0.000 0.430 273 T N 0.138 114.635 114.554 -0.095 0.000 2.897 273 T HA -0.086 4.266 4.350 0.004 0.000 0.271 273 T C 1.903 176.554 174.700 -0.082 0.000 1.084 273 T CA 0.993 63.046 62.100 -0.078 0.000 1.123 273 T CB -0.237 68.590 68.868 -0.069 0.000 0.865 273 T HN 0.170 nan 8.240 nan 0.000 0.496 274 L N 0.774 121.918 121.223 -0.131 0.000 2.456 274 L HA 0.022 4.364 4.340 0.004 0.000 0.224 274 L C 2.853 179.696 176.870 -0.046 0.000 1.148 274 L CA 0.663 55.431 54.840 -0.121 0.000 0.825 274 L CB -0.358 41.526 42.059 -0.293 0.000 0.937 274 L HN 0.348 nan 8.230 nan 0.000 0.450 275 S N -1.074 114.599 115.700 -0.045 0.000 2.395 275 S HA -0.087 4.385 4.470 0.004 0.000 0.225 275 S C 2.081 176.669 174.600 -0.020 0.000 1.027 275 S CA 1.293 59.482 58.200 -0.017 0.000 0.965 275 S CB 0.165 63.351 63.200 -0.022 0.000 0.812 275 S HN 0.389 nan 8.310 nan 0.000 0.482 276 S N 1.159 116.842 115.700 -0.028 0.000 2.456 276 S HA 0.151 4.624 4.470 0.004 0.000 0.224 276 S C 1.083 175.672 174.600 -0.018 0.000 1.035 276 S CA 0.069 58.256 58.200 -0.022 0.000 0.940 276 S CB 0.129 63.313 63.200 -0.026 0.000 0.799 276 S HN 0.598 nan 8.310 nan 0.000 0.508 277 S N 1.445 117.132 115.700 -0.022 0.000 2.745 277 S HA 0.407 4.879 4.470 0.004 0.000 0.292 277 S C 0.750 175.348 174.600 -0.004 0.000 1.133 277 S CA -0.030 58.161 58.200 -0.015 0.000 0.998 277 S CB 1.268 64.455 63.200 -0.021 0.000 1.087 277 S HN 0.256 nan 8.310 nan 0.000 0.551 278 T N -2.017 112.539 114.554 0.004 0.000 3.054 278 T HA 0.422 4.774 4.350 0.004 0.000 0.255 278 T C -0.265 174.447 174.700 0.021 0.000 1.035 278 T CA -0.248 61.862 62.100 0.017 0.000 0.941 278 T CB -0.273 68.605 68.868 0.016 0.000 1.026 278 T HN 0.594 nan 8.240 nan 0.000 0.533 279 Q N 0.191 119.996 119.800 0.009 0.000 2.435 279 Q HA 0.778 5.120 4.340 0.004 0.000 0.282 279 Q C -1.618 174.377 176.000 -0.007 0.000 1.020 279 Q CA -0.636 55.174 55.803 0.012 0.000 0.820 279 Q CB 2.317 31.065 28.738 0.016 0.000 1.436 279 Q HN 0.371 nan 8.270 nan 0.000 0.395 280 A N 0.787 123.605 122.820 -0.003 0.000 2.455 280 A HA 0.851 5.173 4.320 0.004 0.000 0.300 280 A C -1.062 176.511 177.584 -0.018 0.000 1.040 280 A CA -0.657 51.365 52.037 -0.025 0.000 0.697 280 A CB 1.629 20.597 19.000 -0.052 0.000 1.265 280 A HN 0.491 nan 8.150 nan 0.000 0.407 281 S N 0.830 116.499 115.700 -0.051 0.000 2.525 281 S HA 0.680 5.152 4.470 0.004 0.000 0.290 281 S C -0.727 173.776 174.600 -0.162 0.000 1.152 281 S CA -0.347 57.802 58.200 -0.085 0.000 1.072 281 S CB 0.949 64.109 63.200 -0.066 0.000 1.027 281 S HN 0.516 nan 8.310 nan 0.000 0.500 282 L N 2.848 123.916 121.223 -0.259 0.000 2.313 282 L HA 0.451 4.793 4.340 0.004 0.000 0.283 282 L C -0.114 176.457 176.870 -0.497 0.000 1.013 282 L CA 0.126 54.742 54.840 -0.373 0.000 0.816 282 L CB 1.363 43.089 42.059 -0.555 0.000 1.236 282 L HN 0.682 nan 8.230 nan 0.000 0.419 283 E N 5.199 125.060 120.200 -0.566 0.000 2.914 283 E HA 0.348 4.700 4.350 0.004 0.000 0.246 283 E C -1.219 174.936 176.600 -0.742 0.000 1.146 283 E CA -0.462 55.248 56.400 -1.150 0.000 0.803 283 E CB 1.263 30.385 29.700 -0.964 0.000 1.409 283 E HN 0.216 nan 8.360 nan 0.000 0.392 284 I N 1.947 122.249 120.570 -0.446 0.000 2.330 284 I HA 0.249 4.421 4.170 0.004 0.000 0.289 284 I C 0.140 176.344 176.117 0.145 0.000 1.001 284 I CA -1.107 60.151 61.300 -0.069 0.000 1.193 284 I CB 0.824 38.862 38.000 0.063 0.000 1.345 284 I HN 0.277 nan 8.210 nan 0.000 0.461 285 D N 4.912 125.410 120.400 0.165 0.000 2.308 285 D HA 0.154 4.797 4.640 0.004 0.000 0.251 285 D C 0.572 176.966 176.300 0.156 0.000 1.127 285 D CA 0.443 54.581 54.000 0.230 0.000 0.876 285 D CB 1.061 41.970 40.800 0.182 0.000 1.176 285 D HN 0.706 nan 8.370 nan 0.000 0.446 286 S N 1.213 117.010 115.700 0.162 0.000 3.436 286 S HA -0.249 4.224 4.470 0.004 0.000 0.393 286 S C 0.717 175.382 174.600 0.108 0.000 0.914 286 S CA 0.297 58.566 58.200 0.114 0.000 1.317 286 S CB -1.599 61.640 63.200 0.064 0.000 0.920 286 S HN 0.449 nan 8.310 nan 0.000 0.564 287 L N 0.947 122.265 121.223 0.158 0.000 2.023 287 L HA 0.554 4.896 4.340 0.004 0.000 0.205 287 L C 0.605 177.532 176.870 0.095 0.000 1.073 287 L CA 1.848 56.748 54.840 0.099 0.000 0.745 287 L CB -0.090 42.020 42.059 0.086 0.000 0.900 287 L HN 0.817 nan 8.230 nan 0.000 0.435 288 F N 0.460 120.366 119.950 -0.073 0.000 2.561 288 F HA 0.337 4.867 4.527 0.005 0.000 0.313 288 F C 0.091 175.895 175.800 0.006 0.000 1.126 288 F CA -1.117 56.825 58.000 -0.097 0.000 0.918 288 F CB 0.889 39.721 39.000 -0.279 0.000 1.199 288 F HN 0.259 nan 8.300 nan 0.000 0.444 289 E N 3.958 123.803 120.200 -0.592 0.000 2.238 289 E HA -0.259 4.093 4.350 0.004 0.000 0.219 289 E C 1.171 177.680 176.600 -0.152 0.000 1.275 289 E CA 0.859 57.001 56.400 -0.429 0.000 0.714 289 E CB -1.426 27.951 29.700 -0.539 0.000 1.154 289 E HN 1.283 nan 8.360 nan 0.000 0.363 290 G N -0.238 108.514 108.800 -0.079 0.000 2.220 290 G HA2 -0.366 3.596 3.960 0.004 0.000 0.269 290 G HA3 -0.366 3.596 3.960 0.004 0.000 0.269 290 G C 0.474 175.397 174.900 0.038 0.000 0.977 290 G CA 0.484 45.576 45.100 -0.012 0.000 0.634 290 G HN 0.474 nan 8.290 nan 0.000 0.539 291 I N 1.617 122.228 120.570 0.069 0.000 2.648 291 I HA 0.232 4.405 4.170 0.004 0.000 0.284 291 I C 0.039 176.285 176.117 0.215 0.000 1.153 291 I CA -0.301 61.055 61.300 0.094 0.000 1.426 291 I CB 0.467 38.500 38.000 0.055 0.000 1.381 291 I HN -0.028 nan 8.210 nan 0.000 0.571 292 D N 5.262 125.794 120.400 0.220 0.000 2.225 292 D HA 0.361 5.003 4.640 0.004 0.000 0.249 292 D C -0.877 175.745 176.300 0.536 0.000 1.052 292 D CA 0.062 54.269 54.000 0.344 0.000 0.909 292 D CB 1.297 42.255 40.800 0.264 0.000 1.186 292 D HN 0.187 nan 8.370 nan 0.000 0.431 293 F N 2.758 122.937 119.950 0.381 0.000 2.513 293 F HA 0.329 4.858 4.527 0.002 0.000 0.358 293 F C -1.694 174.260 175.800 0.256 0.000 1.118 293 F CA -0.831 57.378 58.000 0.348 0.000 1.037 293 F CB 0.364 39.564 39.000 0.333 0.000 1.276 293 F HN 0.161 nan 8.300 nan 0.000 0.446 294 Y N 3.636 123.836 120.300 -0.166 0.000 2.331 294 Y HA 0.615 5.167 4.550 0.003 0.000 0.334 294 Y C 0.454 176.138 175.900 -0.360 0.000 0.960 294 Y CA -0.561 57.407 58.100 -0.221 0.000 1.130 294 Y CB 2.025 40.436 38.460 -0.083 0.000 1.164 294 Y HN 0.624 nan 8.280 nan 0.000 0.458 295 T N 0.992 115.345 114.554 -0.336 0.000 2.647 295 T HA 0.770 5.122 4.350 0.004 0.000 0.302 295 T C -1.396 173.219 174.700 -0.142 0.000 1.389 295 T CA -0.150 61.796 62.100 -0.257 0.000 1.037 295 T CB 0.862 69.467 68.868 -0.439 0.000 1.755 295 T HN 0.686 nan 8.240 nan 0.000 0.467 296 S N 0.015 115.726 115.700 0.018 0.000 2.611 296 S HA 0.757 5.229 4.470 0.004 0.000 0.268 296 S C -1.748 172.998 174.600 0.243 0.000 1.156 296 S CA -0.822 57.428 58.200 0.083 0.000 0.817 296 S CB 1.187 64.413 63.200 0.043 0.000 1.122 296 S HN 1.026 nan 8.310 nan 0.000 0.466 297 I N 0.816 121.515 120.570 0.215 0.000 2.619 297 I HA 0.587 4.759 4.170 0.004 0.000 0.292 297 I C -0.670 175.509 176.117 0.103 0.000 1.100 297 I CA -0.158 61.261 61.300 0.198 0.000 1.043 297 I CB 2.311 40.459 38.000 0.245 0.000 1.239 297 I HN 0.841 nan 8.210 nan 0.000 0.420 298 T N 5.207 119.813 114.554 0.087 0.000 2.909 298 T HA 0.238 4.590 4.350 0.004 0.000 0.286 298 T C 1.183 175.947 174.700 0.108 0.000 1.002 298 T CA -0.333 61.811 62.100 0.074 0.000 1.074 298 T CB 1.152 70.057 68.868 0.062 0.000 0.984 298 T HN 0.760 nan 8.240 nan 0.000 0.495 299 R N 2.541 123.105 120.500 0.107 0.000 2.127 299 R HA -0.077 4.265 4.340 0.004 0.000 0.238 299 R C 1.803 178.234 176.300 0.218 0.000 1.134 299 R CA 1.873 58.086 56.100 0.188 0.000 0.975 299 R CB -0.487 29.889 30.300 0.127 0.000 0.865 299 R HN 0.596 nan 8.270 nan 0.000 0.447 300 A N 0.338 123.230 122.820 0.119 0.000 2.178 300 A HA 0.039 4.361 4.320 0.004 0.000 0.211 300 A C 1.986 179.606 177.584 0.060 0.000 1.157 300 A CA 0.359 52.444 52.037 0.079 0.000 0.780 300 A CB -0.138 18.889 19.000 0.046 0.000 0.828 300 A HN 0.295 nan 8.150 nan 0.000 0.476 301 R N -0.783 119.758 120.500 0.069 0.000 2.093 301 R HA 0.019 4.362 4.340 0.004 0.000 0.224 301 R C 1.602 177.909 176.300 0.012 0.000 1.101 301 R CA 1.619 57.728 56.100 0.014 0.000 0.979 301 R CB -0.789 29.507 30.300 -0.006 0.000 0.877 301 R HN 0.445 nan 8.270 nan 0.000 0.441 302 F N 1.370 121.285 119.950 -0.058 0.000 2.098 302 F HA 0.015 4.547 4.527 0.007 0.000 0.294 302 F C 1.598 177.452 175.800 0.090 0.000 1.107 302 F CA 1.692 59.680 58.000 -0.021 0.000 1.234 302 F CB -0.288 38.730 39.000 0.030 0.000 1.002 302 F HN 0.083 nan 8.300 nan 0.000 0.472 303 E N -0.095 120.073 120.200 -0.054 0.000 2.265 303 E HA -0.247 4.105 4.350 0.004 0.000 0.196 303 E C 2.069 178.648 176.600 -0.035 0.000 0.996 303 E CA 1.171 57.528 56.400 -0.072 0.000 0.832 303 E CB -0.263 29.459 29.700 0.036 0.000 0.756 303 E HN 0.673 nan 8.360 nan 0.000 0.491 304 E N 1.081 121.255 120.200 -0.043 0.000 2.086 304 E HA -0.122 4.231 4.350 0.004 0.000 0.190 304 E C 2.202 178.752 176.600 -0.082 0.000 0.975 304 E CA 0.200 56.577 56.400 -0.037 0.000 0.813 304 E CB -0.026 29.662 29.700 -0.020 0.000 0.768 304 E HN 0.225 nan 8.360 nan 0.000 0.457 305 L N 0.531 121.678 121.223 -0.126 0.000 2.127 305 L HA -0.147 4.196 4.340 0.004 0.000 0.211 305 L C 1.416 178.170 176.870 -0.192 0.000 1.089 305 L CA 1.102 55.853 54.840 -0.148 0.000 0.757 305 L CB 0.038 41.997 42.059 -0.167 0.000 0.899 305 L HN 0.378 nan 8.230 nan 0.000 0.434 306 C N -1.235 117.894 119.300 -0.285 0.000 3.000 306 C HA 0.142 4.604 4.460 0.004 0.000 0.286 306 C C 2.560 177.414 174.990 -0.227 0.000 1.343 306 C CA 0.081 58.875 59.018 -0.374 0.000 1.742 306 C CB -0.935 26.398 27.740 -0.679 0.000 2.200 306 C HN 0.670 nan 8.230 nan 0.000 0.621 307 S N 2.812 118.476 115.700 -0.060 0.000 2.374 307 S HA -0.270 4.203 4.470 0.004 0.000 0.227 307 S C 1.582 176.198 174.600 0.026 0.000 1.037 307 S CA 2.336 60.570 58.200 0.055 0.000 1.024 307 S CB -0.462 62.752 63.200 0.024 0.000 0.861 307 S HN 0.787 nan 8.310 nan 0.000 0.456 308 D N 2.143 122.511 120.400 -0.054 0.000 2.144 308 D HA -0.097 4.545 4.640 0.004 0.000 0.200 308 D C 2.128 178.371 176.300 -0.095 0.000 0.978 308 D CA 0.935 54.897 54.000 -0.063 0.000 0.833 308 D CB -0.636 40.111 40.800 -0.088 0.000 0.961 308 D HN 0.498 nan 8.370 nan 0.000 0.470 309 L N -0.814 120.287 121.223 -0.204 0.000 2.027 309 L HA -0.112 4.231 4.340 0.004 0.000 0.206 309 L C 2.701 179.523 176.870 -0.081 0.000 1.074 309 L CA 0.906 55.561 54.840 -0.308 0.000 0.745 309 L CB -0.529 41.085 42.059 -0.742 0.000 0.898 309 L HN -0.117 nan 8.230 nan 0.000 0.433 310 F N 0.164 120.172 119.950 0.096 0.000 2.134 310 F HA -0.166 4.358 4.527 -0.005 0.000 0.299 310 F C 2.818 178.630 175.800 0.020 0.000 1.097 310 F CA 1.222 59.278 58.000 0.095 0.000 1.264 310 F CB -0.704 38.322 39.000 0.044 0.000 1.001 310 F HN -0.040 nan 8.300 nan 0.000 0.479 311 R N -0.006 120.604 120.500 0.183 0.000 2.096 311 R HA -0.137 4.205 4.340 0.004 0.000 0.235 311 R C 2.245 178.578 176.300 0.055 0.000 1.127 311 R CA 1.534 57.692 56.100 0.096 0.000 0.968 311 R CB -0.363 29.973 30.300 0.059 0.000 0.861 311 R HN 0.147 nan 8.270 nan 0.000 0.440 312 S N -0.215 115.498 115.700 0.023 0.000 2.440 312 S HA -0.128 4.344 4.470 0.004 0.000 0.238 312 S C 1.760 176.362 174.600 0.003 0.000 1.010 312 S CA 1.651 59.849 58.200 -0.003 0.000 0.972 312 S CB -0.250 62.924 63.200 -0.043 0.000 0.774 312 S HN 0.659 nan 8.310 nan 0.000 0.501 313 T N 0.549 115.082 114.554 -0.034 0.000 2.977 313 T HA 0.068 4.420 4.350 0.004 0.000 0.271 313 T C 1.484 176.292 174.700 0.180 0.000 1.105 313 T CA 0.711 62.728 62.100 -0.138 0.000 1.116 313 T CB -0.490 68.242 68.868 -0.227 0.000 0.878 313 T HN 0.345 nan 8.240 nan 0.000 0.509 314 L N 0.272 121.533 121.223 0.064 0.000 2.418 314 L HA 0.163 4.505 4.340 0.004 0.000 0.218 314 L C 2.861 179.649 176.870 -0.136 0.000 1.125 314 L CA 0.820 55.584 54.840 -0.128 0.000 0.835 314 L CB -0.445 41.438 42.059 -0.292 0.000 0.953 314 L HN 0.264 nan 8.230 nan 0.000 0.454 315 E N 1.400 121.602 120.200 0.003 0.000 2.051 315 E HA -0.153 4.199 4.350 0.004 0.000 0.192 315 E C -0.608 176.025 176.600 0.056 0.000 0.991 315 E CA 1.498 57.913 56.400 0.025 0.000 0.799 315 E CB -1.012 28.715 29.700 0.046 0.000 0.748 315 E HN 0.206 nan 8.360 nan 0.000 0.449 316 P HA -0.077 nan 4.420 nan 0.000 0.221 316 P C 1.319 178.661 177.300 0.070 0.000 1.150 316 P CA 0.847 64.006 63.100 0.098 0.000 0.800 316 P CB 0.132 31.909 31.700 0.128 0.000 0.787 317 V N 0.031 119.999 119.914 0.089 0.000 2.307 317 V HA -0.236 3.886 4.120 0.004 0.000 0.245 317 V C 2.454 178.587 176.094 0.065 0.000 1.045 317 V CA 1.905 64.256 62.300 0.085 0.000 1.024 317 V CB -1.031 30.795 31.823 0.005 0.000 0.651 317 V HN 0.172 nan 8.190 nan 0.000 0.449 318 E N 0.293 120.485 120.200 -0.015 0.000 2.077 318 E HA -0.284 4.068 4.350 0.004 0.000 0.193 318 E C 2.293 178.957 176.600 0.108 0.000 0.989 318 E CA 1.654 58.130 56.400 0.127 0.000 0.800 318 E CB -0.111 29.666 29.700 0.128 0.000 0.746 318 E HN 0.546 nan 8.360 nan 0.000 0.452 319 K N 0.010 120.453 120.400 0.071 0.000 2.026 319 K HA -0.165 4.157 4.320 0.004 0.000 0.208 319 K C 2.043 178.682 176.600 0.064 0.000 1.048 319 K CA 1.297 57.620 56.287 0.059 0.000 0.929 319 K CB -0.224 32.301 32.500 0.042 0.000 0.713 319 K HN 0.164 nan 8.250 nan 0.000 0.439 320 A N 1.253 124.115 122.820 0.070 0.000 1.908 320 A HA -0.148 4.174 4.320 0.004 0.000 0.218 320 A C 2.134 179.779 177.584 0.101 0.000 1.181 320 A CA 1.457 53.539 52.037 0.076 0.000 0.627 320 A CB -0.669 18.378 19.000 0.079 0.000 0.818 320 A HN 0.345 nan 8.150 nan 0.000 0.445 321 L N -1.406 119.898 121.223 0.135 0.000 2.046 321 L HA -0.180 4.162 4.340 0.004 0.000 0.208 321 L C 2.809 179.738 176.870 0.099 0.000 1.077 321 L CA 1.750 56.675 54.840 0.142 0.000 0.747 321 L CB -0.424 41.744 42.059 0.182 0.000 0.896 321 L HN 0.436 nan 8.230 nan 0.000 0.432 322 R N 0.139 120.691 120.500 0.086 0.000 2.073 322 R HA -0.177 4.165 4.340 0.004 0.000 0.234 322 R C 1.923 178.255 176.300 0.054 0.000 1.134 322 R CA 1.883 58.021 56.100 0.063 0.000 0.952 322 R CB -0.098 30.237 30.300 0.058 0.000 0.850 322 R HN 0.302 nan 8.270 nan 0.000 0.433 323 D N -0.051 120.382 120.400 0.055 0.000 2.178 323 D HA -0.110 4.532 4.640 0.004 0.000 0.202 323 D C 1.423 177.753 176.300 0.051 0.000 0.974 323 D CA 1.440 55.469 54.000 0.047 0.000 0.841 323 D CB -0.105 40.721 40.800 0.042 0.000 0.953 323 D HN 0.385 nan 8.370 nan 0.000 0.478 324 A N 0.297 123.155 122.820 0.063 0.000 2.208 324 A HA -0.027 4.295 4.320 0.004 0.000 0.209 324 A C 0.684 178.304 177.584 0.060 0.000 1.161 324 A CA 0.234 52.310 52.037 0.065 0.000 0.782 324 A CB -0.302 18.747 19.000 0.081 0.000 0.816 324 A HN 0.208 nan 8.150 nan 0.000 0.477 325 K N -1.435 118.998 120.400 0.055 0.000 3.125 325 K HA -0.160 4.162 4.320 0.004 0.000 0.268 325 K C -0.905 175.725 176.600 0.050 0.000 1.078 325 K CA 0.683 56.998 56.287 0.047 0.000 0.775 325 K CB -2.090 30.433 32.500 0.038 0.000 1.253 325 K HN 0.514 nan 8.250 nan 0.000 0.486 326 L N 0.105 121.365 121.223 0.063 0.000 2.354 326 L HA 0.425 4.767 4.340 0.004 0.000 0.269 326 L C 0.183 177.090 176.870 0.063 0.000 1.005 326 L CA -1.143 53.736 54.840 0.065 0.000 0.819 326 L CB 1.751 43.862 42.059 0.087 0.000 1.311 326 L HN -0.033 nan 8.230 nan 0.000 0.423 327 D N 0.237 120.661 120.400 0.041 0.000 2.340 327 D HA 0.214 4.856 4.640 0.004 0.000 0.251 327 D C 0.739 177.067 176.300 0.046 0.000 1.080 327 D CA -0.416 53.594 54.000 0.018 0.000 0.971 327 D CB 1.355 42.149 40.800 -0.010 0.000 1.137 327 D HN 0.339 nan 8.370 nan 0.000 0.475 328 K N 0.646 121.043 120.400 -0.005 0.000 2.074 328 K HA -0.194 4.128 4.320 0.004 0.000 0.209 328 K C 1.717 178.411 176.600 0.158 0.000 1.048 328 K CA 1.429 57.750 56.287 0.057 0.000 0.926 328 K CB -0.150 32.171 32.500 -0.298 0.000 0.713 328 K HN 0.389 nan 8.250 nan 0.000 0.444 329 A N 1.177 124.016 122.820 0.032 0.000 2.125 329 A HA -0.181 4.141 4.320 0.004 0.000 0.219 329 A C 1.707 179.261 177.584 -0.050 0.000 1.156 329 A CA 1.170 53.209 52.037 0.003 0.000 0.671 329 A CB -0.266 18.717 19.000 -0.029 0.000 0.794 329 A HN 0.342 nan 8.150 nan 0.000 0.459 330 Q N -0.607 119.173 119.800 -0.033 0.000 2.403 330 Q HA 0.157 4.499 4.340 0.004 0.000 0.203 330 Q C -0.354 175.553 176.000 -0.155 0.000 0.932 330 Q CA -0.132 55.606 55.803 -0.107 0.000 0.945 330 Q CB 0.272 28.997 28.738 -0.023 0.000 1.045 330 Q HN 0.458 nan 8.270 nan 0.000 0.511 331 I N 0.901 121.447 120.570 -0.040 0.000 2.416 331 I HA 0.017 4.189 4.170 0.004 0.000 0.288 331 I C 0.709 176.746 176.117 -0.132 0.000 1.051 331 I CA 0.273 61.564 61.300 -0.016 0.000 1.375 331 I CB 0.878 38.906 38.000 0.046 0.000 1.407 331 I HN 0.151 nan 8.210 nan 0.000 0.516 332 H N 2.852 121.910 119.070 -0.021 0.000 2.497 332 H HA 0.198 4.756 4.556 0.004 0.000 0.282 332 H C -0.250 175.034 175.328 -0.074 0.000 1.003 332 H CA 0.697 56.723 56.048 -0.036 0.000 1.307 332 H CB 0.437 30.182 29.762 -0.027 0.000 1.437 332 H HN 0.498 nan 8.280 nan 0.000 0.544 333 D N -0.053 120.358 120.400 0.018 0.000 2.859 333 D HA 0.268 4.910 4.640 0.004 0.000 0.223 333 D C -0.968 175.238 176.300 -0.156 0.000 1.218 333 D CA -0.432 53.521 54.000 -0.078 0.000 0.850 333 D CB 2.943 43.711 40.800 -0.054 0.000 1.656 333 D HN -0.011 nan 8.370 nan 0.000 0.484 334 L N 1.549 122.633 121.223 -0.231 0.000 2.313 334 L HA 0.551 4.893 4.340 0.004 0.000 0.283 334 L C -0.488 176.249 176.870 -0.221 0.000 1.013 334 L CA -0.917 53.764 54.840 -0.265 0.000 0.816 334 L CB 1.964 43.799 42.059 -0.372 0.000 1.236 334 L HN 0.005 nan 8.230 nan 0.000 0.419 335 V N 4.371 124.205 119.914 -0.132 0.000 2.487 335 V HA 0.376 4.498 4.120 0.004 0.000 0.298 335 V C -0.297 175.808 176.094 0.019 0.000 1.028 335 V CA -0.619 61.605 62.300 -0.126 0.000 0.860 335 V CB 2.178 33.978 31.823 -0.038 0.000 0.991 335 V HN 0.382 nan 8.190 nan 0.000 0.427 336 L N 5.662 126.898 121.223 0.021 0.000 2.276 336 L HA 0.690 5.033 4.340 0.004 0.000 0.286 336 L C -0.083 176.883 176.870 0.160 0.000 1.061 336 L CA 0.277 55.191 54.840 0.123 0.000 0.807 336 L CB 1.526 43.625 42.059 0.067 0.000 1.177 336 L HN 0.606 nan 8.230 nan 0.000 0.429 337 V N 2.239 122.263 119.914 0.183 0.000 3.007 337 V HA 1.044 5.166 4.120 0.004 0.000 0.311 337 V C -0.285 175.890 176.094 0.134 0.000 1.120 337 V CA 0.216 62.597 62.300 0.135 0.000 0.980 337 V CB 1.650 33.534 31.823 0.102 0.000 1.033 337 V HN 1.143 nan 8.190 nan 0.000 0.429 338 G N 2.829 111.686 108.800 0.095 0.000 2.788 338 G HA2 0.247 4.209 3.960 0.004 0.000 0.686 338 G HA3 0.247 4.209 3.960 0.004 0.000 0.686 338 G C 0.578 175.516 174.900 0.063 0.000 1.147 338 G CA -0.176 44.976 45.100 0.086 0.000 0.755 338 G HN 2.076 nan 8.290 nan 0.000 0.634 339 G N 0.198 109.014 108.800 0.027 0.000 2.450 339 G HA2 -0.020 3.942 3.960 0.004 0.000 0.220 339 G HA3 -0.020 3.942 3.960 0.004 0.000 0.220 339 G C 1.994 176.899 174.900 0.009 0.000 1.130 339 G CA 1.988 47.085 45.100 -0.005 0.000 0.760 339 G HN 1.422 nan 8.290 nan 0.000 0.557 340 S N 0.293 116.005 115.700 0.020 0.000 2.555 340 S HA -0.065 4.407 4.470 0.004 0.000 0.230 340 S C 2.440 177.056 174.600 0.028 0.000 0.978 340 S CA 1.406 59.610 58.200 0.005 0.000 0.934 340 S CB -0.222 62.926 63.200 -0.085 0.000 0.766 340 S HN 0.714 nan 8.310 nan 0.000 0.533 341 T N -0.663 113.937 114.554 0.076 0.000 3.160 341 T HA 0.133 4.486 4.350 0.004 0.000 0.257 341 T C 1.350 176.055 174.700 0.008 0.000 1.147 341 T CA 0.292 62.445 62.100 0.089 0.000 1.064 341 T CB -0.126 68.845 68.868 0.173 0.000 0.949 341 T HN 0.212 nan 8.240 nan 0.000 0.526 342 R N -0.211 120.287 120.500 -0.003 0.000 2.310 342 R HA 0.289 4.632 4.340 0.004 0.000 0.202 342 R C -0.410 175.864 176.300 -0.044 0.000 0.933 342 R CA -0.304 55.783 56.100 -0.021 0.000 1.054 342 R CB -0.148 30.144 30.300 -0.014 0.000 0.985 342 R HN 0.318 nan 8.270 nan 0.000 0.489 343 I N 1.890 122.420 120.570 -0.066 0.000 2.587 343 I HA 0.058 4.230 4.170 0.004 0.000 0.284 343 I C -1.574 174.446 176.117 -0.162 0.000 1.134 343 I CA -2.248 58.991 61.300 -0.101 0.000 1.410 343 I CB 1.053 38.944 38.000 -0.180 0.000 1.392 343 I HN -0.091 nan 8.210 nan 0.000 0.545 344 P HA -0.230 nan 4.420 nan 0.000 0.216 344 P C 1.613 178.813 177.300 -0.168 0.000 1.153 344 P CA 1.219 64.253 63.100 -0.111 0.000 0.858 344 P CB 0.253 31.915 31.700 -0.064 0.000 0.789 345 K N -0.108 120.146 120.400 -0.243 0.000 2.103 345 K HA -0.105 4.218 4.320 0.004 0.000 0.207 345 K C 1.774 178.166 176.600 -0.347 0.000 1.048 345 K CA 1.364 57.478 56.287 -0.290 0.000 0.930 345 K CB -1.221 31.056 32.500 -0.372 0.000 0.716 345 K HN -0.081 nan 8.250 nan 0.000 0.444 346 V N 1.054 120.672 119.914 -0.492 0.000 2.358 346 V HA -0.248 3.874 4.120 0.004 0.000 0.246 346 V C 2.321 178.273 176.094 -0.237 0.000 1.047 346 V CA 1.957 64.039 62.300 -0.363 0.000 1.035 346 V CB -0.518 31.111 31.823 -0.323 0.000 0.658 346 V HN 0.413 nan 8.190 nan 0.000 0.452 347 Q N -0.049 119.630 119.800 -0.201 0.000 2.084 347 Q HA -0.250 4.092 4.340 0.004 0.000 0.202 347 Q C 2.367 178.291 176.000 -0.126 0.000 0.978 347 Q CA 1.747 57.453 55.803 -0.163 0.000 0.844 347 Q CB -0.245 28.422 28.738 -0.118 0.000 0.898 347 Q HN 0.618 nan 8.270 nan 0.000 0.426 348 K N 1.126 121.460 120.400 -0.109 0.000 2.026 348 K HA -0.164 4.159 4.320 0.004 0.000 0.208 348 K C 2.011 178.587 176.600 -0.041 0.000 1.048 348 K CA 0.973 57.221 56.287 -0.066 0.000 0.929 348 K CB -0.087 32.375 32.500 -0.063 0.000 0.713 348 K HN 0.123 nan 8.250 nan 0.000 0.439 349 L N 0.800 121.987 121.223 -0.060 0.000 2.017 349 L HA -0.207 4.135 4.340 0.004 0.000 0.208 349 L C 2.541 179.429 176.870 0.030 0.000 1.073 349 L CA 0.730 55.565 54.840 -0.008 0.000 0.745 349 L CB -0.422 41.629 42.059 -0.013 0.000 0.894 349 L HN 0.264 nan 8.230 nan 0.000 0.432 350 L N -0.440 120.741 121.223 -0.069 0.000 2.056 350 L HA -0.225 4.118 4.340 0.004 0.000 0.207 350 L C 2.567 179.544 176.870 0.179 0.000 1.078 350 L CA 1.685 56.516 54.840 -0.015 0.000 0.749 350 L CB -0.542 41.298 42.059 -0.365 0.000 0.901 350 L HN 0.264 nan 8.230 nan 0.000 0.433 351 Q N -0.857 118.977 119.800 0.057 0.000 2.084 351 Q HA -0.232 4.110 4.340 0.004 0.000 0.202 351 Q C 1.707 177.775 176.000 0.113 0.000 0.978 351 Q CA 2.082 57.932 55.803 0.078 0.000 0.844 351 Q CB -0.027 28.713 28.738 0.003 0.000 0.898 351 Q HN 0.527 nan 8.270 nan 0.000 0.426 352 D N -0.249 120.201 120.400 0.083 0.000 2.117 352 D HA -0.151 4.491 4.640 0.004 0.000 0.198 352 D C 1.489 177.829 176.300 0.067 0.000 0.982 352 D CA 0.806 54.842 54.000 0.060 0.000 0.828 352 D CB -0.359 40.469 40.800 0.045 0.000 0.967 352 D HN 0.277 nan 8.370 nan 0.000 0.464 353 F N 0.196 120.134 119.950 -0.022 0.000 2.171 353 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 353 F C 1.383 177.034 175.800 -0.248 0.000 1.090 353 F CA 1.047 58.975 58.000 -0.119 0.000 1.293 353 F CB -0.166 38.767 39.000 -0.112 0.000 1.013 353 F HN -0.172 nan 8.300 nan 0.000 0.486 354 F N 1.407 121.373 119.950 0.027 0.000 2.663 354 F HA 0.204 4.733 4.527 0.003 0.000 0.299 354 F C 0.524 176.271 175.800 -0.089 0.000 1.143 354 F CA 0.022 57.987 58.000 -0.058 0.000 1.387 354 F CB -1.294 37.724 39.000 0.030 0.000 1.019 354 F HN -0.001 nan 8.300 nan 0.000 0.523 355 N N 0.399 119.080 118.700 -0.032 0.000 2.738 355 N HA -0.208 4.534 4.740 0.004 0.000 0.249 355 N C 0.964 176.479 175.510 0.008 0.000 1.047 355 N CA 0.294 53.322 53.050 -0.036 0.000 0.707 355 N CB -1.214 37.228 38.487 -0.074 0.000 0.937 355 N HN 0.589 nan 8.380 nan 0.000 0.545 356 G N -0.827 107.992 108.800 0.030 0.000 2.141 356 G HA2 -0.361 3.602 3.960 0.004 0.000 0.242 356 G HA3 -0.361 3.602 3.960 0.004 0.000 0.242 356 G C 0.167 175.080 174.900 0.021 0.000 0.982 356 G CA 0.228 45.340 45.100 0.019 0.000 0.662 356 G HN 0.526 nan 8.290 nan 0.000 0.527 357 R N 1.549 122.078 120.500 0.050 0.000 2.590 357 R HA 0.426 4.768 4.340 0.004 0.000 0.274 357 R C 0.832 177.117 176.300 -0.025 0.000 1.061 357 R CA 0.245 56.353 56.100 0.014 0.000 1.081 357 R CB 0.389 30.701 30.300 0.020 0.000 0.984 357 R HN 0.454 nan 8.270 nan 0.000 0.448 358 D N 3.549 123.922 120.400 -0.046 0.000 2.383 358 D HA 0.173 4.815 4.640 0.004 0.000 0.248 358 D C -0.500 175.738 176.300 -0.104 0.000 1.170 358 D CA -0.175 53.787 54.000 -0.062 0.000 0.977 358 D CB 0.697 41.466 40.800 -0.052 0.000 1.120 358 D HN 0.370 nan 8.370 nan 0.000 0.481 359 L N 0.182 121.335 121.223 -0.116 0.000 2.333 359 L HA 0.337 4.679 4.340 0.004 0.000 0.269 359 L C 0.390 177.139 176.870 -0.201 0.000 1.010 359 L CA -1.080 53.662 54.840 -0.164 0.000 0.818 359 L CB 1.452 43.423 42.059 -0.147 0.000 1.306 359 L HN 0.275 nan 8.230 nan 0.000 0.430 360 N N 2.749 121.254 118.700 -0.325 0.000 2.415 360 N HA 0.108 4.850 4.740 0.004 0.000 0.250 360 N C -0.080 175.172 175.510 -0.430 0.000 1.127 360 N CA -0.005 52.696 53.050 -0.582 0.000 0.945 360 N CB 0.810 38.621 38.487 -1.125 0.000 1.196 360 N HN 0.631 nan 8.380 nan 0.000 0.499 361 K N -1.163 119.157 120.400 -0.133 0.000 2.609 361 K HA 0.093 4.415 4.320 0.004 0.000 0.195 361 K C 0.787 177.456 176.600 0.114 0.000 1.144 361 K CA -0.298 56.009 56.287 0.033 0.000 1.084 361 K CB -0.000 32.487 32.500 -0.021 0.000 0.877 361 K HN 0.173 nan 8.250 nan 0.000 0.540 362 S N 0.473 116.285 115.700 0.187 0.000 2.481 362 S HA 0.101 4.574 4.470 0.004 0.000 0.231 362 S C 0.916 175.554 174.600 0.064 0.000 0.996 362 S CA -0.055 58.218 58.200 0.121 0.000 0.942 362 S CB -0.335 62.939 63.200 0.124 0.000 0.768 362 S HN 0.245 nan 8.310 nan 0.000 0.520 363 I N 3.097 123.702 120.570 0.058 0.000 2.331 363 I HA 0.244 4.417 4.170 0.004 0.000 0.292 363 I C 0.065 176.178 176.117 -0.007 0.000 0.998 363 I CA -0.933 60.301 61.300 -0.110 0.000 1.267 363 I CB 0.504 38.216 38.000 -0.479 0.000 1.386 363 I HN 0.216 nan 8.210 nan 0.000 0.476 364 N N 8.256 126.955 118.700 -0.001 0.000 2.223 364 N HA -0.085 4.657 4.740 0.004 0.000 0.271 364 N C -1.615 173.908 175.510 0.021 0.000 1.315 364 N CA -0.704 52.353 53.050 0.011 0.000 0.835 364 N CB 0.574 39.063 38.487 0.002 0.000 1.066 364 N HN 0.394 nan 8.380 nan 0.000 0.486 365 P HA -0.175 nan 4.420 nan 0.000 0.218 365 P C 0.444 177.772 177.300 0.046 0.000 1.148 365 P CA 1.078 64.215 63.100 0.062 0.000 0.822 365 P CB 0.122 31.867 31.700 0.075 0.000 0.784 366 D N -0.916 119.497 120.400 0.020 0.000 2.349 366 D HA -0.088 4.554 4.640 0.004 0.000 0.224 366 D C 0.987 177.295 176.300 0.014 0.000 1.029 366 D CA 0.617 54.624 54.000 0.010 0.000 0.879 366 D CB -0.508 40.272 40.800 -0.033 0.000 0.906 366 D HN 0.287 nan 8.370 nan 0.000 0.528 367 E N -0.385 119.828 120.200 0.021 0.000 2.541 367 E HA 0.288 4.641 4.350 0.004 0.000 0.219 367 E C 1.763 178.397 176.600 0.057 0.000 0.922 367 E CA 0.193 56.615 56.400 0.037 0.000 1.095 367 E CB 0.607 30.332 29.700 0.041 0.000 1.112 367 E HN 0.227 nan 8.360 nan 0.000 0.516 368 A N 1.177 124.009 122.820 0.020 0.000 1.940 368 A HA -0.143 4.179 4.320 0.004 0.000 0.219 368 A C 2.367 179.964 177.584 0.022 0.000 1.176 368 A CA 1.178 53.197 52.037 -0.030 0.000 0.631 368 A CB -0.567 18.428 19.000 -0.009 0.000 0.814 368 A HN 0.109 nan 8.150 nan 0.000 0.446 369 V N -0.328 119.606 119.914 0.033 0.000 2.307 369 V HA -0.221 3.901 4.120 0.004 0.000 0.245 369 V C 3.055 179.169 176.094 0.034 0.000 1.045 369 V CA 1.923 64.235 62.300 0.020 0.000 1.024 369 V CB -1.123 30.701 31.823 0.000 0.000 0.651 369 V HN 0.615 nan 8.190 nan 0.000 0.449 370 A N -1.178 121.669 122.820 0.045 0.000 1.933 370 A HA -0.260 4.063 4.320 0.004 0.000 0.218 370 A C 2.146 179.773 177.584 0.071 0.000 1.175 370 A CA 1.929 53.989 52.037 0.038 0.000 0.628 370 A CB -0.744 18.271 19.000 0.025 0.000 0.814 370 A HN 0.619 nan 8.150 nan 0.000 0.444 371 Y N 0.835 121.108 120.300 -0.045 0.000 2.128 371 Y HA -0.105 4.447 4.550 0.004 0.000 0.284 371 Y C 2.498 178.373 175.900 -0.042 0.000 1.154 371 Y CA 1.505 59.576 58.100 -0.048 0.000 1.149 371 Y CB -0.834 37.573 38.460 -0.088 0.000 0.976 371 Y HN 0.231 nan 8.280 nan 0.000 0.505 372 G N -0.625 108.319 108.800 0.241 0.000 2.408 372 G HA2 -0.208 3.754 3.960 0.004 0.000 0.217 372 G HA3 -0.208 3.754 3.960 0.004 0.000 0.217 372 G C 1.817 176.746 174.900 0.049 0.000 1.150 372 G CA 0.865 46.045 45.100 0.133 0.000 0.776 372 G HN 0.594 nan 8.290 nan 0.000 0.542 373 A N 1.085 123.920 122.820 0.024 0.000 1.933 373 A HA 0.315 4.637 4.320 0.004 0.000 0.218 373 A C 2.768 180.348 177.584 -0.007 0.000 1.175 373 A CA 2.079 54.111 52.037 -0.008 0.000 0.628 373 A CB -0.619 18.373 19.000 -0.013 0.000 0.814 373 A HN 0.696 nan 8.150 nan 0.000 0.444 374 A N -0.589 122.229 122.820 -0.004 0.000 1.898 374 A HA 0.054 4.376 4.320 0.004 0.000 0.216 374 A C 2.210 179.786 177.584 -0.013 0.000 1.181 374 A CA 1.618 53.646 52.037 -0.016 0.000 0.620 374 A CB -0.825 18.138 19.000 -0.063 0.000 0.819 374 A HN 0.342 nan 8.150 nan 0.000 0.442 375 V N -0.044 119.859 119.914 -0.017 0.000 2.295 375 V HA -0.300 3.822 4.120 0.004 0.000 0.246 375 V C 2.768 178.813 176.094 -0.081 0.000 1.049 375 V CA 2.423 64.687 62.300 -0.059 0.000 1.024 375 V CB -0.767 31.066 31.823 0.016 0.000 0.648 375 V HN 0.742 nan 8.190 nan 0.000 0.447 376 Q N 0.484 120.261 119.800 -0.038 0.000 2.124 376 Q HA -0.147 4.195 4.340 0.004 0.000 0.202 376 Q C 2.078 178.052 176.000 -0.043 0.000 0.977 376 Q CA 2.173 57.952 55.803 -0.040 0.000 0.850 376 Q CB -0.537 28.180 28.738 -0.035 0.000 0.901 376 Q HN 0.598 nan 8.270 nan 0.000 0.429 377 A N 0.289 123.090 122.820 -0.032 0.000 1.902 377 A HA -0.056 4.266 4.320 0.004 0.000 0.217 377 A C 2.306 179.873 177.584 -0.028 0.000 1.181 377 A CA 1.822 53.848 52.037 -0.019 0.000 0.623 377 A CB -1.205 17.795 19.000 -0.000 0.000 0.818 377 A HN 0.546 nan 8.150 nan 0.000 0.443 378 A N -0.016 122.772 122.820 -0.054 0.000 1.902 378 A HA -0.048 4.274 4.320 0.004 0.000 0.217 378 A C 2.017 179.527 177.584 -0.122 0.000 1.181 378 A CA 1.538 53.520 52.037 -0.091 0.000 0.623 378 A CB -0.483 18.374 19.000 -0.238 0.000 0.818 378 A HN 0.415 nan 8.150 nan 0.000 0.443 379 I N 0.102 120.591 120.570 -0.135 0.000 2.163 379 I HA -0.236 3.937 4.170 0.004 0.000 0.243 379 I C 2.423 178.506 176.117 -0.057 0.000 1.085 379 I CA 1.343 62.581 61.300 -0.103 0.000 1.347 379 I CB -1.336 36.617 38.000 -0.078 0.000 1.044 379 I HN 0.306 nan 8.210 nan 0.000 0.408 380 L N -0.574 120.625 121.223 -0.041 0.000 2.201 380 L HA -0.177 4.165 4.340 0.004 0.000 0.212 380 L C 2.534 179.393 176.870 -0.018 0.000 1.105 380 L CA 0.861 55.687 54.840 -0.023 0.000 0.775 380 L CB -0.414 41.635 42.059 -0.017 0.000 0.913 380 L HN 0.228 nan 8.230 nan 0.000 0.440 381 M N -0.726 118.862 119.600 -0.019 0.000 2.388 381 M HA 0.117 4.599 4.480 0.004 0.000 0.265 381 M C 1.398 177.691 176.300 -0.011 0.000 1.088 381 M CA 1.029 56.324 55.300 -0.009 0.000 1.134 381 M CB -0.792 31.810 32.600 0.003 0.000 1.384 381 M HN 0.370 nan 8.290 nan 0.000 0.447 382 G N 2.813 111.599 108.800 -0.024 0.000 2.255 382 G HA2 -0.178 3.784 3.960 0.004 0.000 0.239 382 G HA3 -0.178 3.784 3.960 0.004 0.000 0.239 382 G C -0.467 174.425 174.900 -0.013 0.000 1.083 382 G CA 0.432 45.519 45.100 -0.022 0.000 0.826 382 G HN 0.564 nan 8.290 nan 0.000 0.493 383 D N 0.000 120.387 120.400 -0.022 0.000 6.856 383 D HA 0.000 4.642 4.640 0.004 0.000 0.175 383 D CA 0.000 54.016 54.000 0.027 0.000 0.868 383 D CB 0.000 40.846 40.800 0.077 0.000 0.688 383 D HN 0.000 nan 8.370 nan 0.000 0.683