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 3ita_1_D DATA FIRST_RESID 3 DATA SEQUENCE EQTVEAPSVD ARAWILMDYA SGKVLAEGNA DEKLDPASLT KIMTSYVVGQ DATA SEQUENCE ALKADKIKLT DMVTVGKDAX XXXXXXXXXX XXXXXXPGDQ VSVADLNKGV DATA SEQUENCE IIQSGNDACI ALADYVAGSQ ESFIGLMNGY AKKLGLTNTT FQTVHGLDAP DATA SEQUENCE GQFSTARDMA LLGKALIHDV PEEYAIHKEK EFTFNKIRQP NRNRLLWSSN DATA SEQUENCE LNVDGMKTGT TAGAGYNLVA SATQGDMRLI SVVLGAKTDR IRFNESEKLL DATA SEQUENCE TWGFRFFETV TPIKPDATFV TQRVWFGDKS EVNLGAGEAG SVTIPRGQLK DATA SEQUENCE NLKASYTLTE PQLTAPLKKG QVVGTIDFQL NGKSIEQRPL IVMENVEEGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.673 176.600 0.122 0.000 1.382 3 E CA 0.000 56.445 56.400 0.076 0.000 0.976 3 E CB 0.000 29.733 29.700 0.055 0.000 0.812 4 Q N 1.419 121.287 119.800 0.114 0.000 2.353 4 Q HA 0.133 4.472 4.340 -0.001 0.000 0.240 4 Q C 1.226 177.291 176.000 0.107 0.000 0.868 4 Q CA 0.663 56.524 55.803 0.096 0.000 0.944 4 Q CB 0.833 29.608 28.738 0.063 0.000 1.104 4 Q HN 0.517 nan 8.270 nan 0.000 0.531 5 T N 0.981 115.611 114.554 0.127 0.000 2.668 5 T HA -0.015 4.334 4.350 -0.001 0.000 0.262 5 T C 1.049 175.809 174.700 0.100 0.000 1.045 5 T CA 0.792 62.953 62.100 0.103 0.000 1.152 5 T CB -0.002 68.927 68.868 0.103 0.000 0.864 5 T HN -0.041 nan 8.240 nan 0.000 0.419 6 V N 2.750 122.763 119.914 0.165 0.000 2.406 6 V HA 0.196 4.315 4.120 -0.001 0.000 0.272 6 V C 0.335 176.582 176.094 0.255 0.000 1.043 6 V CA -0.914 61.464 62.300 0.130 0.000 0.915 6 V CB 1.235 33.058 31.823 -0.000 0.000 0.988 6 V HN 0.342 nan 8.190 nan 0.000 0.466 7 E N 3.193 123.476 120.200 0.138 0.000 2.480 7 E HA 0.240 4.590 4.350 -0.001 0.000 0.258 7 E C 0.255 176.940 176.600 0.141 0.000 0.984 7 E CA 0.062 56.528 56.400 0.111 0.000 0.930 7 E CB 1.246 30.966 29.700 0.034 0.000 0.936 7 E HN 0.813 nan 8.360 nan 0.000 0.466 8 A N 5.551 128.376 122.820 0.008 0.000 2.286 8 A HA 0.532 4.851 4.320 -0.001 0.000 0.286 8 A C -2.129 175.165 177.584 -0.483 0.000 1.097 8 A CA -1.267 50.516 52.037 -0.422 0.000 0.821 8 A CB 0.156 18.960 19.000 -0.327 0.000 1.076 8 A HN 0.349 nan 8.150 nan 0.000 0.490 9 P HA 0.302 nan 4.420 nan 0.000 0.274 9 P C -0.493 176.591 177.300 -0.359 0.000 1.237 9 P CA -0.353 62.427 63.100 -0.534 0.000 0.793 9 P CB 0.573 31.888 31.700 -0.642 0.000 0.977 10 S N -0.018 115.520 115.700 -0.270 0.000 2.564 10 S HA 0.371 4.841 4.470 -0.001 0.000 0.278 10 S C 0.232 174.550 174.600 -0.469 0.000 1.333 10 S CA -0.682 57.350 58.200 -0.280 0.000 1.048 10 S CB 0.453 63.551 63.200 -0.169 0.000 0.900 10 S HN 0.501 nan 8.310 nan 0.000 0.505 11 V N 0.095 119.537 119.914 -0.788 0.000 2.735 11 V HA 0.570 4.689 4.120 -0.001 0.000 0.310 11 V C -0.992 174.750 176.094 -0.587 0.000 1.061 11 V CA -0.974 60.815 62.300 -0.852 0.000 0.913 11 V CB 2.095 33.127 31.823 -1.318 0.000 1.005 11 V HN 0.746 nan 8.190 nan 0.000 0.428 12 D N 3.947 124.153 120.400 -0.323 0.000 2.639 12 D HA 0.730 5.369 4.640 -0.001 0.000 0.233 12 D C -0.054 176.197 176.300 -0.081 0.000 1.161 12 D CA 0.865 54.775 54.000 -0.150 0.000 1.003 12 D CB 0.197 40.941 40.800 -0.094 0.000 1.034 12 D HN 1.194 nan 8.370 nan 0.000 0.514 13 A N 1.992 124.795 122.820 -0.028 0.000 2.601 13 A HA 0.463 4.783 4.320 -0.001 0.000 0.291 13 A C 0.711 178.437 177.584 0.238 0.000 1.075 13 A CA -0.743 51.353 52.037 0.098 0.000 0.671 13 A CB 1.152 20.216 19.000 0.107 0.000 1.277 13 A HN 0.200 nan 8.150 nan 0.000 0.417 14 R N -0.170 120.446 120.500 0.194 0.000 2.075 14 R HA 0.307 4.647 4.340 -0.001 0.000 0.232 14 R C 0.578 176.994 176.300 0.194 0.000 1.126 14 R CA 2.316 58.518 56.100 0.170 0.000 0.963 14 R CB -0.070 30.288 30.300 0.097 0.000 0.858 14 R HN 1.461 nan 8.270 nan 0.000 0.435 15 A N -1.680 121.285 122.820 0.242 0.000 2.606 15 A HA 0.601 4.920 4.320 -0.001 0.000 0.293 15 A C -1.943 175.829 177.584 0.314 0.000 1.082 15 A CA -0.499 51.599 52.037 0.102 0.000 0.685 15 A CB 0.696 19.677 19.000 -0.032 0.000 1.284 15 A HN 0.403 nan 8.150 nan 0.000 0.408 16 W N -0.339 120.952 121.300 -0.015 0.000 3.059 16 W HA 0.804 5.463 4.660 -0.001 0.000 0.329 16 W C -1.951 174.557 176.519 -0.018 0.000 1.246 16 W CA -0.749 56.588 57.345 -0.013 0.000 1.190 16 W CB 0.726 30.174 29.460 -0.021 0.000 1.423 16 W HN 0.843 nan 8.180 nan 0.000 0.571 17 I N 2.058 122.738 120.570 0.182 0.000 2.918 17 I HA 0.645 4.814 4.170 -0.001 0.000 0.301 17 I C -2.046 174.168 176.117 0.161 0.000 1.312 17 I CA -1.278 60.076 61.300 0.090 0.000 1.007 17 I CB 2.149 40.141 38.000 -0.014 0.000 1.281 17 I HN 0.677 nan 8.210 nan 0.000 0.440 18 L N 7.475 128.779 121.223 0.134 0.000 2.406 18 L HA 0.692 5.031 4.340 -0.001 0.000 0.272 18 L C -1.507 175.384 176.870 0.035 0.000 0.980 18 L CA -0.163 54.740 54.840 0.104 0.000 0.831 18 L CB 1.559 43.713 42.059 0.158 0.000 1.253 18 L HN 0.698 nan 8.230 nan 0.000 0.406 19 M N 4.112 123.718 119.600 0.010 0.000 2.457 19 M HA 0.375 4.855 4.480 -0.001 0.000 0.300 19 M C -1.451 174.835 176.300 -0.024 0.000 1.141 19 M CA -0.582 54.707 55.300 -0.019 0.000 0.901 19 M CB 1.876 34.473 32.600 -0.005 0.000 1.687 19 M HN 0.742 nan 8.290 nan 0.000 0.449 20 D N 2.355 122.725 120.400 -0.050 0.000 2.304 20 D HA 0.005 4.644 4.640 -0.001 0.000 0.250 20 D C -0.068 176.251 176.300 0.033 0.000 1.107 20 D CA 0.114 54.102 54.000 -0.019 0.000 0.885 20 D CB 1.028 41.795 40.800 -0.055 0.000 1.192 20 D HN 0.739 nan 8.370 nan 0.000 0.436 21 Y N 4.195 124.470 120.300 -0.040 0.000 2.220 21 Y HA -0.032 4.517 4.550 -0.001 0.000 0.291 21 Y C 1.918 177.796 175.900 -0.037 0.000 1.129 21 Y CA 1.902 59.981 58.100 -0.036 0.000 1.161 21 Y CB -0.088 38.361 38.460 -0.019 0.000 0.997 21 Y HN 0.504 nan 8.280 nan 0.000 0.522 22 A N -0.654 122.139 122.820 -0.045 0.000 1.930 22 A HA -0.071 4.248 4.320 -0.001 0.000 0.215 22 A C 2.322 179.808 177.584 -0.163 0.000 1.176 22 A CA 1.814 53.767 52.037 -0.140 0.000 0.632 22 A CB -0.983 18.023 19.000 0.010 0.000 0.819 22 A HN 0.540 nan 8.150 nan 0.000 0.445 23 S N -2.969 112.663 115.700 -0.113 0.000 2.497 23 S HA 0.400 4.869 4.470 -0.001 0.000 0.218 23 S C 1.511 176.045 174.600 -0.109 0.000 1.023 23 S CA 1.196 59.331 58.200 -0.108 0.000 0.913 23 S CB 0.061 63.204 63.200 -0.094 0.000 0.800 23 S HN 1.873 nan 8.310 nan 0.000 0.505 24 G N 1.305 110.039 108.800 -0.111 0.000 2.184 24 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.264 24 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.264 24 G C 0.055 174.911 174.900 -0.073 0.000 0.975 24 G CA 0.436 45.479 45.100 -0.095 0.000 0.642 24 G HN 0.801 nan 8.290 nan 0.000 0.536 25 K N 0.806 121.159 120.400 -0.078 0.000 2.451 25 K HA 0.440 4.759 4.320 -0.001 0.000 0.280 25 K C 0.459 177.009 176.600 -0.084 0.000 1.020 25 K CA -0.088 56.152 56.287 -0.080 0.000 1.008 25 K CB 0.772 33.213 32.500 -0.099 0.000 0.917 25 K HN 0.210 nan 8.250 nan 0.000 0.478 26 V N 7.938 127.812 119.914 -0.068 0.000 2.385 26 V HA 0.101 4.221 4.120 -0.001 0.000 0.269 26 V C 1.099 177.154 176.094 -0.064 0.000 1.043 26 V CA -0.235 62.032 62.300 -0.055 0.000 0.906 26 V CB 0.735 32.532 31.823 -0.044 0.000 0.995 26 V HN 0.780 nan 8.190 nan 0.000 0.467 27 L N 3.972 125.152 121.223 -0.072 0.000 2.307 27 L HA 0.459 4.798 4.340 -0.001 0.000 0.211 27 L C 0.905 177.870 176.870 0.158 0.000 1.099 27 L CA 0.753 55.543 54.840 -0.083 0.000 0.816 27 L CB 0.084 41.988 42.059 -0.258 0.000 0.952 27 L HN 0.743 nan 8.230 nan 0.000 0.455 28 A N 0.581 123.477 122.820 0.127 0.000 2.604 28 A HA 0.662 4.982 4.320 -0.001 0.000 0.295 28 A C -1.329 176.315 177.584 0.100 0.000 1.067 28 A CA -0.485 51.627 52.037 0.125 0.000 0.683 28 A CB 1.505 20.548 19.000 0.072 0.000 1.281 28 A HN 0.160 nan 8.150 nan 0.000 0.407 29 E N 0.338 120.547 120.200 0.015 0.000 2.388 29 E HA 0.637 4.986 4.350 -0.001 0.000 0.280 29 E C -0.508 175.603 176.600 -0.815 0.000 1.019 29 E CA -0.791 55.376 56.400 -0.388 0.000 0.806 29 E CB 1.697 31.237 29.700 -0.267 0.000 1.246 29 E HN 1.544 nan 8.360 nan 0.000 0.443 30 G N 1.316 109.061 108.800 -1.758 0.000 2.740 30 G HA2 0.390 4.349 3.960 -0.001 0.000 0.296 30 G HA3 0.390 4.349 3.960 -0.001 0.000 0.296 30 G C -0.496 173.793 174.900 -1.017 0.000 1.439 30 G CA -0.868 43.279 45.100 -1.587 0.000 1.066 30 G HN 0.541 nan 8.290 nan 0.000 0.527 31 N N -0.296 118.087 118.700 -0.527 0.000 2.716 31 N HA -0.257 4.483 4.740 -0.001 0.000 0.250 31 N C 1.472 176.820 175.510 -0.270 0.000 1.033 31 N CA 0.989 53.855 53.050 -0.307 0.000 0.727 31 N CB -0.855 37.504 38.487 -0.213 0.000 0.950 31 N HN 0.990 nan 8.380 nan 0.000 0.541 32 A N -0.619 122.025 122.820 -0.294 0.000 2.209 32 A HA -0.075 4.244 4.320 -0.001 0.000 0.212 32 A C 1.459 178.960 177.584 -0.138 0.000 1.158 32 A CA 1.004 52.908 52.037 -0.222 0.000 0.742 32 A CB 0.240 19.106 19.000 -0.223 0.000 0.790 32 A HN 0.286 nan 8.150 nan 0.000 0.472 33 D N -0.875 119.446 120.400 -0.132 0.000 2.433 33 D HA 0.048 4.688 4.640 -0.001 0.000 0.211 33 D C 0.276 176.516 176.300 -0.099 0.000 1.114 33 D CA -0.133 53.804 54.000 -0.104 0.000 0.837 33 D CB 0.141 40.881 40.800 -0.100 0.000 0.984 33 D HN 0.649 nan 8.370 nan 0.000 0.505 34 E N 2.231 122.371 120.200 -0.099 0.000 2.493 34 E HA -0.024 4.325 4.350 -0.001 0.000 0.255 34 E C -0.275 176.289 176.600 -0.061 0.000 0.999 34 E CA 0.162 56.512 56.400 -0.083 0.000 0.934 34 E CB 0.551 30.208 29.700 -0.072 0.000 0.940 34 E HN -0.074 nan 8.360 nan 0.000 0.473 35 K N 4.326 124.676 120.400 -0.084 0.000 2.298 35 K HA 0.339 4.659 4.320 -0.001 0.000 0.280 35 K C -0.384 176.266 176.600 0.084 0.000 1.032 35 K CA -0.028 56.232 56.287 -0.045 0.000 0.958 35 K CB 0.680 33.019 32.500 -0.269 0.000 0.978 35 K HN 0.462 nan 8.250 nan 0.000 0.472 36 L N 1.507 122.845 121.223 0.191 0.000 2.505 36 L HA 0.163 4.503 4.340 -0.001 0.000 0.259 36 L C -0.701 176.277 176.870 0.180 0.000 0.952 36 L CA -1.030 53.920 54.840 0.183 0.000 0.840 36 L CB 2.200 44.313 42.059 0.090 0.000 1.358 36 L HN 0.616 nan 8.230 nan 0.000 0.409 37 D N 4.501 124.956 120.400 0.092 0.000 2.451 37 D HA 0.038 4.677 4.640 -0.001 0.000 0.254 37 D C -1.597 174.721 176.300 0.029 0.000 1.204 37 D CA -0.930 53.056 54.000 -0.023 0.000 0.896 37 D CB 1.476 42.224 40.800 -0.087 0.000 1.136 37 D HN 0.249 nan 8.370 nan 0.000 0.499 38 P HA 0.001 nan 4.420 nan 0.000 0.236 38 P C 0.664 178.012 177.300 0.080 0.000 1.177 38 P CA 0.751 63.906 63.100 0.092 0.000 0.773 38 P CB 0.227 32.024 31.700 0.161 0.000 0.878 39 A N 0.798 123.653 122.820 0.058 0.000 5.391 39 A HA -0.305 4.015 4.320 -0.001 0.000 0.315 39 A C 1.919 179.548 177.584 0.075 0.000 1.874 39 A CA 2.366 54.433 52.037 0.051 0.000 0.714 39 A CB -2.444 16.574 19.000 0.030 0.000 1.335 39 A HN 0.256 nan 8.150 nan 0.000 0.382 40 S N 0.207 115.950 115.700 0.072 0.000 2.507 40 S HA 0.089 4.558 4.470 -0.001 0.000 0.235 40 S C 1.570 176.222 174.600 0.086 0.000 0.988 40 S CA 1.334 59.583 58.200 0.081 0.000 0.944 40 S CB -0.392 62.856 63.200 0.079 0.000 0.762 40 S HN 0.523 nan 8.310 nan 0.000 0.526 41 L N 1.299 122.580 121.223 0.096 0.000 2.362 41 L HA -0.077 4.262 4.340 -0.001 0.000 0.219 41 L C 2.429 179.362 176.870 0.104 0.000 1.134 41 L CA 0.814 55.720 54.840 0.110 0.000 0.807 41 L CB -1.201 40.931 42.059 0.120 0.000 0.927 41 L HN 0.287 nan 8.230 nan 0.000 0.447 42 T N -0.144 114.467 114.554 0.095 0.000 2.751 42 T HA -0.277 4.073 4.350 -0.001 0.000 0.268 42 T C 1.828 176.458 174.700 -0.117 0.000 1.045 42 T CA 1.480 63.557 62.100 -0.037 0.000 1.142 42 T CB -0.147 68.714 68.868 -0.012 0.000 0.851 42 T HN 0.322 nan 8.240 nan 0.000 0.474 43 K N 0.138 120.539 120.400 0.001 0.000 2.442 43 K HA 0.108 4.427 4.320 -0.001 0.000 0.198 43 K C 1.994 178.641 176.600 0.078 0.000 1.042 43 K CA 0.501 56.807 56.287 0.031 0.000 0.958 43 K CB -0.198 32.336 32.500 0.057 0.000 0.766 43 K HN 0.400 nan 8.250 nan 0.000 0.474 44 I N 0.384 121.006 120.570 0.086 0.000 2.226 44 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 44 I C 2.398 178.567 176.117 0.086 0.000 1.100 44 I CA 1.009 62.383 61.300 0.123 0.000 1.374 44 I CB -0.110 37.951 38.000 0.102 0.000 1.057 44 I HN 0.206 nan 8.210 nan 0.000 0.413 45 M N 0.484 120.054 119.600 -0.049 0.000 2.200 45 M HA -0.116 4.364 4.480 -0.001 0.000 0.265 45 M C 2.228 178.536 176.300 0.015 0.000 1.066 45 M CA 1.950 57.186 55.300 -0.107 0.000 1.127 45 M CB -0.747 31.540 32.600 -0.522 0.000 1.379 45 M HN 0.070 nan 8.290 nan 0.000 0.420 46 T N -0.558 114.012 114.554 0.026 0.000 2.665 46 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 46 T C 2.010 176.858 174.700 0.247 0.000 1.035 46 T CA 1.983 64.222 62.100 0.231 0.000 1.151 46 T CB -0.646 68.296 68.868 0.122 0.000 0.862 46 T HN 0.492 nan 8.240 nan 0.000 0.438 47 S N -0.375 115.430 115.700 0.175 0.000 2.383 47 S HA -0.092 4.377 4.470 -0.001 0.000 0.227 47 S C 1.775 176.465 174.600 0.151 0.000 1.026 47 S CA 0.808 59.113 58.200 0.175 0.000 0.981 47 S CB -0.500 62.857 63.200 0.262 0.000 0.818 47 S HN 0.587 nan 8.310 nan 0.000 0.472 48 Y N 1.953 122.266 120.300 0.020 0.000 2.128 48 Y HA -0.179 4.371 4.550 -0.001 0.000 0.284 48 Y C 2.139 177.962 175.900 -0.128 0.000 1.154 48 Y CA 1.972 60.025 58.100 -0.077 0.000 1.149 48 Y CB -0.524 37.853 38.460 -0.138 0.000 0.976 48 Y HN 0.105 nan 8.280 nan 0.000 0.505 49 V N -0.267 119.696 119.914 0.081 0.000 2.270 49 V HA -0.295 3.824 4.120 -0.001 0.000 0.245 49 V C 2.579 178.705 176.094 0.053 0.000 1.043 49 V CA 1.760 64.065 62.300 0.009 0.000 1.014 49 V CB -1.265 30.475 31.823 -0.138 0.000 0.645 49 V HN 0.528 nan 8.190 nan 0.000 0.447 50 V N 1.024 121.047 119.914 0.182 0.000 2.490 50 V HA -0.111 4.008 4.120 -0.001 0.000 0.250 50 V C 2.269 178.386 176.094 0.039 0.000 1.061 50 V CA 2.531 64.925 62.300 0.157 0.000 1.064 50 V CB -1.245 30.675 31.823 0.162 0.000 0.670 50 V HN 0.456 nan 8.190 nan 0.000 0.461 51 G N -1.155 107.626 108.800 -0.032 0.000 2.422 51 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.218 51 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.218 51 G C 1.541 176.349 174.900 -0.152 0.000 1.140 51 G CA 0.722 45.767 45.100 -0.092 0.000 0.775 51 G HN 0.540 nan 8.290 nan 0.000 0.545 52 Q N 0.586 120.246 119.800 -0.234 0.000 2.046 52 Q HA -0.019 4.320 4.340 -0.001 0.000 0.200 52 Q C 3.053 179.025 176.000 -0.046 0.000 0.975 52 Q CA 1.304 56.995 55.803 -0.187 0.000 0.836 52 Q CB -0.707 27.894 28.738 -0.229 0.000 0.896 52 Q HN 0.415 nan 8.270 nan 0.000 0.428 53 A N 1.431 124.252 122.820 0.001 0.000 1.869 53 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 53 A C 2.300 179.899 177.584 0.025 0.000 1.203 53 A CA 1.655 53.715 52.037 0.037 0.000 0.638 53 A CB -1.041 18.007 19.000 0.080 0.000 0.831 53 A HN 0.325 nan 8.150 nan 0.000 0.450 54 L N -0.873 120.360 121.223 0.018 0.000 1.989 54 L HA -0.248 4.092 4.340 -0.001 0.000 0.211 54 L C 2.707 179.574 176.870 -0.004 0.000 1.071 54 L CA 2.187 57.034 54.840 0.011 0.000 0.749 54 L CB -0.434 41.626 42.059 0.001 0.000 0.890 54 L HN 0.498 nan 8.230 nan 0.000 0.431 55 K N 0.009 120.393 120.400 -0.027 0.000 2.147 55 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 55 K C 1.790 178.381 176.600 -0.014 0.000 1.049 55 K CA 1.241 57.510 56.287 -0.031 0.000 0.936 55 K CB 0.011 32.476 32.500 -0.059 0.000 0.722 55 K HN 0.309 nan 8.250 nan 0.000 0.446 56 A N 0.108 122.925 122.820 -0.006 0.000 2.238 56 A HA 0.035 4.354 4.320 -0.001 0.000 0.210 56 A C 0.237 177.828 177.584 0.012 0.000 1.179 56 A CA 0.645 52.686 52.037 0.007 0.000 0.827 56 A CB 0.247 19.257 19.000 0.017 0.000 0.856 56 A HN 0.537 nan 8.150 nan 0.000 0.488 57 D N -1.747 118.662 120.400 0.014 0.000 3.103 57 D HA -0.108 4.531 4.640 -0.001 0.000 0.211 57 D C 0.312 176.626 176.300 0.024 0.000 1.100 57 D CA 0.710 54.721 54.000 0.019 0.000 0.961 57 D CB -0.577 40.232 40.800 0.014 0.000 1.093 57 D HN 0.345 nan 8.370 nan 0.000 0.427 58 K N 0.420 120.835 120.400 0.025 0.000 2.459 58 K HA 0.162 4.481 4.320 -0.001 0.000 0.193 58 K C 1.263 177.883 176.600 0.033 0.000 1.030 58 K CA 0.513 56.811 56.287 0.019 0.000 1.026 58 K CB 0.337 32.843 32.500 0.010 0.000 0.809 58 K HN 0.649 nan 8.250 nan 0.000 0.504 59 I N -3.393 117.216 120.570 0.064 0.000 2.984 59 I HA 0.419 4.588 4.170 -0.001 0.000 0.303 59 I C -1.406 174.768 176.117 0.096 0.000 1.381 59 I CA -1.090 60.284 61.300 0.124 0.000 0.988 59 I CB 2.176 40.305 38.000 0.214 0.000 1.307 59 I HN -0.374 nan 8.210 nan 0.000 0.460 60 K N 3.568 124.028 120.400 0.100 0.000 2.281 60 K HA 0.533 4.852 4.320 -0.001 0.000 0.242 60 K C 0.524 177.146 176.600 0.037 0.000 0.971 60 K CA -0.836 55.484 56.287 0.055 0.000 0.834 60 K CB 2.619 35.147 32.500 0.045 0.000 1.181 60 K HN 0.752 nan 8.250 nan 0.000 0.435 61 L N 0.803 122.035 121.223 0.015 0.000 2.079 61 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 61 L C 2.218 179.082 176.870 -0.011 0.000 1.081 61 L CA 2.061 56.898 54.840 -0.005 0.000 0.752 61 L CB -0.611 41.443 42.059 -0.008 0.000 0.896 61 L HN 0.807 nan 8.230 nan 0.000 0.433 62 T N -4.643 109.912 114.554 0.001 0.000 2.985 62 T HA -0.033 4.316 4.350 -0.001 0.000 0.266 62 T C 0.658 175.354 174.700 -0.008 0.000 1.076 62 T CA -0.229 61.871 62.100 0.000 0.000 1.135 62 T CB -0.455 68.418 68.868 0.010 0.000 0.890 62 T HN 0.084 nan 8.240 nan 0.000 0.480 63 D N 1.754 122.154 120.400 -0.001 0.000 2.667 63 D HA 0.170 4.810 4.640 -0.001 0.000 0.226 63 D C -0.362 175.882 176.300 -0.094 0.000 1.137 63 D CA 0.682 54.673 54.000 -0.014 0.000 0.855 63 D CB 0.155 40.977 40.800 0.037 0.000 1.194 63 D HN 0.253 nan 8.370 nan 0.000 0.492 64 M N 1.547 121.093 119.600 -0.090 0.000 2.336 64 M HA 0.307 4.786 4.480 -0.001 0.000 0.342 64 M C -0.894 175.281 176.300 -0.208 0.000 1.128 64 M CA -0.913 54.314 55.300 -0.122 0.000 1.016 64 M CB 2.021 34.594 32.600 -0.045 0.000 1.665 64 M HN 0.165 nan 8.290 nan 0.000 0.445 65 V N 2.952 122.710 119.914 -0.260 0.000 2.326 65 V HA 0.515 4.635 4.120 -0.001 0.000 0.281 65 V C -0.359 175.676 176.094 -0.098 0.000 1.015 65 V CA -0.473 61.642 62.300 -0.308 0.000 0.823 65 V CB 0.989 32.467 31.823 -0.575 0.000 1.009 65 V HN 0.872 nan 8.190 nan 0.000 0.436 66 T N 5.857 120.403 114.554 -0.015 0.000 2.609 66 T HA 0.038 4.387 4.350 -0.001 0.000 0.257 66 T C 0.497 175.208 174.700 0.019 0.000 1.032 66 T CA 0.266 62.377 62.100 0.018 0.000 1.244 66 T CB -0.214 68.683 68.868 0.047 0.000 1.003 66 T HN 0.796 nan 8.240 nan 0.000 0.507 67 V N 5.061 124.981 119.914 0.010 0.000 2.420 67 V HA 0.167 4.286 4.120 -0.001 0.000 0.274 67 V C 1.618 177.725 176.094 0.021 0.000 1.003 67 V CA -0.138 62.169 62.300 0.012 0.000 1.092 67 V CB -0.692 31.142 31.823 0.018 0.000 1.002 67 V HN 1.044 nan 8.190 nan 0.000 0.473 68 G N 5.230 114.046 108.800 0.026 0.000 2.785 68 G HA2 0.040 4.000 3.960 -0.001 0.000 0.256 68 G HA3 0.040 4.000 3.960 -0.001 0.000 0.256 68 G C 0.900 175.812 174.900 0.020 0.000 1.248 68 G CA -0.341 44.776 45.100 0.029 0.000 0.914 68 G HN 0.783 nan 8.290 nan 0.000 0.580 69 K N -0.413 119.999 120.400 0.020 0.000 2.393 69 K HA 0.044 4.363 4.320 -0.001 0.000 0.193 69 K C 0.586 177.193 176.600 0.012 0.000 1.026 69 K CA 0.914 57.211 56.287 0.016 0.000 1.064 69 K CB 0.448 32.958 32.500 0.017 0.000 0.833 69 K HN 0.543 nan 8.250 nan 0.000 0.521 70 D N 1.242 121.649 120.400 0.012 0.000 2.379 70 D HA 0.141 4.780 4.640 -0.001 0.000 0.208 70 D C 0.901 177.199 176.300 -0.004 0.000 1.065 70 D CA -0.220 53.784 54.000 0.007 0.000 0.848 70 D CB -0.119 40.690 40.800 0.015 0.000 0.949 70 D HN 0.153 nan 8.370 nan 0.000 0.509 90 G N 1.404 110.216 108.800 0.019 0.000 2.284 90 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.201 90 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.201 90 G C -0.047 174.865 174.900 0.020 0.000 0.998 90 G CA -0.119 44.992 45.100 0.019 0.000 0.651 90 G HN 0.629 nan 8.290 nan 0.000 0.489 91 D N 1.230 121.645 120.400 0.025 0.000 2.364 91 D HA 0.431 5.071 4.640 -0.001 0.000 0.236 91 D C 0.504 176.823 176.300 0.031 0.000 1.221 91 D CA 0.467 54.486 54.000 0.032 0.000 0.891 91 D CB 0.438 41.269 40.800 0.051 0.000 1.190 91 D HN 0.366 nan 8.370 nan 0.000 0.449 92 Q N -0.409 119.413 119.800 0.037 0.000 2.353 92 Q HA 0.634 4.973 4.340 -0.001 0.000 0.268 92 Q C -1.080 174.948 176.000 0.047 0.000 1.045 92 Q CA -0.956 54.861 55.803 0.025 0.000 0.811 92 Q CB 2.648 31.396 28.738 0.016 0.000 1.305 92 Q HN 0.278 nan 8.270 nan 0.000 0.447 93 V N 0.384 120.304 119.914 0.009 0.000 2.851 93 V HA 0.221 4.340 4.120 -0.001 0.000 0.307 93 V C 0.014 176.076 176.094 -0.053 0.000 1.129 93 V CA -0.976 61.337 62.300 0.022 0.000 0.932 93 V CB 2.013 33.847 31.823 0.018 0.000 1.024 93 V HN 0.816 nan 8.190 nan 0.000 0.426 94 S N 1.579 117.268 115.700 -0.019 0.000 3.129 94 S HA -0.026 4.444 4.470 -0.001 0.000 0.371 94 S C 1.357 175.887 174.600 -0.118 0.000 1.196 94 S CA 0.261 58.431 58.200 -0.050 0.000 0.989 94 S CB 0.530 63.735 63.200 0.008 0.000 0.695 94 S HN 0.629 nan 8.310 nan 0.000 0.499 95 V N 5.673 125.497 119.914 -0.150 0.000 2.233 95 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 95 V C 2.541 178.569 176.094 -0.110 0.000 1.050 95 V CA 2.398 64.612 62.300 -0.143 0.000 1.010 95 V CB -1.391 30.372 31.823 -0.099 0.000 0.637 95 V HN 1.065 nan 8.190 nan 0.000 0.444 96 A N -0.316 122.458 122.820 -0.077 0.000 1.954 96 A HA -0.387 3.933 4.320 -0.001 0.000 0.222 96 A C 2.013 179.520 177.584 -0.128 0.000 1.199 96 A CA 2.665 54.654 52.037 -0.081 0.000 0.657 96 A CB -0.848 18.130 19.000 -0.036 0.000 0.823 96 A HN 0.593 nan 8.150 nan 0.000 0.463 97 D N -0.632 119.720 120.400 -0.080 0.000 2.097 97 D HA -0.039 4.600 4.640 -0.001 0.000 0.197 97 D C 1.921 178.080 176.300 -0.234 0.000 0.984 97 D CA 1.061 55.030 54.000 -0.053 0.000 0.826 97 D CB -0.233 40.589 40.800 0.037 0.000 0.973 97 D HN 0.444 nan 8.370 nan 0.000 0.460 98 L N 0.416 121.504 121.223 -0.226 0.000 2.156 98 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 98 L C 2.068 178.793 176.870 -0.241 0.000 1.095 98 L CA 0.478 55.173 54.840 -0.241 0.000 0.770 98 L CB -0.329 41.618 42.059 -0.187 0.000 0.914 98 L HN -0.009 nan 8.230 nan 0.000 0.439 99 N N 0.745 119.310 118.700 -0.225 0.000 2.043 99 N HA -0.222 4.518 4.740 -0.001 0.000 0.193 99 N C 1.751 177.063 175.510 -0.331 0.000 1.037 99 N CA 1.631 54.552 53.050 -0.215 0.000 0.851 99 N CB 0.023 38.411 38.487 -0.165 0.000 1.027 99 N HN 0.179 nan 8.380 nan 0.000 0.422 100 K N -0.801 119.282 120.400 -0.527 0.000 2.147 100 K HA -0.010 4.310 4.320 -0.001 0.000 0.205 100 K C 1.994 178.139 176.600 -0.757 0.000 1.049 100 K CA 1.063 56.860 56.287 -0.817 0.000 0.936 100 K CB -0.385 31.243 32.500 -1.454 0.000 0.722 100 K HN 0.299 nan 8.250 nan 0.000 0.446 101 G N 0.983 109.431 108.800 -0.587 0.000 2.422 101 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 101 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 101 G C 1.515 176.323 174.900 -0.153 0.000 1.146 101 G CA 1.022 45.991 45.100 -0.218 0.000 0.769 101 G HN 0.287 nan 8.290 nan 0.000 0.547 102 V N 0.049 119.856 119.914 -0.178 0.000 2.407 102 V HA 0.038 4.158 4.120 -0.001 0.000 0.245 102 V C 2.519 178.531 176.094 -0.137 0.000 1.041 102 V CA 1.411 63.641 62.300 -0.117 0.000 1.040 102 V CB -0.274 31.494 31.823 -0.091 0.000 0.671 102 V HN 0.389 nan 8.190 nan 0.000 0.455 103 I N -0.087 120.338 120.570 -0.243 0.000 2.162 103 I HA -0.106 4.064 4.170 -0.001 0.000 0.238 103 I C 2.428 178.367 176.117 -0.297 0.000 1.076 103 I CA 2.170 63.239 61.300 -0.385 0.000 1.353 103 I CB -0.193 37.469 38.000 -0.563 0.000 1.063 103 I HN 0.251 nan 8.210 nan 0.000 0.408 104 I N -0.225 120.198 120.570 -0.246 0.000 2.400 104 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 104 I C 2.498 178.614 176.117 -0.002 0.000 1.109 104 I CA 1.080 62.311 61.300 -0.115 0.000 1.425 104 I CB -0.215 37.732 38.000 -0.088 0.000 1.094 104 I HN 0.285 nan 8.210 nan 0.000 0.425 105 Q N 0.366 120.169 119.800 0.006 0.000 2.376 105 Q HA 0.022 4.361 4.340 -0.001 0.000 0.206 105 Q C 0.618 176.646 176.000 0.048 0.000 0.921 105 Q CA 0.331 56.177 55.803 0.072 0.000 0.911 105 Q CB 0.749 29.562 28.738 0.125 0.000 1.032 105 Q HN 0.278 nan 8.270 nan 0.000 0.510 106 S N -0.107 115.599 115.700 0.010 0.000 3.749 106 S HA -0.139 4.330 4.470 -0.001 0.000 0.348 106 S C -0.020 174.592 174.600 0.020 0.000 1.045 106 S CA 0.231 58.443 58.200 0.021 0.000 1.051 106 S CB -1.452 61.780 63.200 0.053 0.000 0.898 106 S HN 0.666 nan 8.310 nan 0.000 0.472 107 G N 0.954 109.755 108.800 0.001 0.000 2.358 107 G HA2 0.328 4.287 3.960 -0.001 0.000 0.273 107 G HA3 0.328 4.287 3.960 -0.001 0.000 0.273 107 G C 0.671 175.554 174.900 -0.027 0.000 1.215 107 G CA -0.422 44.674 45.100 -0.006 0.000 0.910 107 G HN 0.665 nan 8.290 nan 0.000 0.467 108 N N 1.731 120.402 118.700 -0.048 0.000 2.331 108 N HA -0.131 4.609 4.740 -0.001 0.000 0.180 108 N C 1.277 176.715 175.510 -0.120 0.000 1.019 108 N CA 1.008 53.994 53.050 -0.107 0.000 0.881 108 N CB 0.219 38.554 38.487 -0.254 0.000 0.972 108 N HN 0.662 nan 8.380 nan 0.000 0.435 109 D N 1.924 122.272 120.400 -0.087 0.000 2.097 109 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 109 D C 1.924 178.186 176.300 -0.064 0.000 0.984 109 D CA 0.953 54.912 54.000 -0.067 0.000 0.826 109 D CB -0.632 40.146 40.800 -0.036 0.000 0.973 109 D HN 0.164 nan 8.370 nan 0.000 0.460 110 A N 0.753 123.529 122.820 -0.073 0.000 1.908 110 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 110 A C 2.603 180.125 177.584 -0.103 0.000 1.181 110 A CA 1.692 53.669 52.037 -0.099 0.000 0.627 110 A CB -1.180 17.747 19.000 -0.123 0.000 0.818 110 A HN 0.443 nan 8.150 nan 0.000 0.445 111 C N -0.463 118.786 119.300 -0.084 0.000 2.396 111 C HA -0.174 4.285 4.460 -0.001 0.000 0.281 111 C C 2.544 177.452 174.990 -0.137 0.000 1.208 111 C CA 1.145 60.102 59.018 -0.102 0.000 1.754 111 C CB -1.504 26.231 27.740 -0.008 0.000 2.044 111 C HN 0.648 nan 8.230 nan 0.000 0.449 112 I N 1.578 122.120 120.570 -0.046 0.000 2.145 112 I HA -0.319 3.851 4.170 -0.001 0.000 0.244 112 I C 2.785 178.861 176.117 -0.068 0.000 1.075 112 I CA 1.975 63.255 61.300 -0.033 0.000 1.332 112 I CB -0.896 37.108 38.000 0.008 0.000 1.033 112 I HN 0.389 nan 8.210 nan 0.000 0.410 113 A N 0.646 123.429 122.820 -0.060 0.000 1.873 113 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 113 A C 2.251 179.811 177.584 -0.039 0.000 1.193 113 A CA 1.862 53.873 52.037 -0.043 0.000 0.629 113 A CB -0.838 18.130 19.000 -0.053 0.000 0.826 113 A HN 0.371 nan 8.150 nan 0.000 0.447 114 L N -0.735 120.433 121.223 -0.092 0.000 2.131 114 L HA 0.093 4.433 4.340 -0.001 0.000 0.206 114 L C 2.795 179.598 176.870 -0.111 0.000 1.087 114 L CA 1.740 56.543 54.840 -0.061 0.000 0.767 114 L CB -1.135 40.863 42.059 -0.101 0.000 0.917 114 L HN 0.390 nan 8.230 nan 0.000 0.441 115 A N -0.522 122.061 122.820 -0.394 0.000 1.859 115 A HA -0.286 4.034 4.320 -0.001 0.000 0.217 115 A C 2.056 179.579 177.584 -0.101 0.000 1.198 115 A CA 2.153 53.786 52.037 -0.674 0.000 0.629 115 A CB -0.986 17.525 19.000 -0.816 0.000 0.830 115 A HN 0.463 nan 8.150 nan 0.000 0.446 116 D N -1.944 118.434 120.400 -0.036 0.000 2.133 116 D HA -0.190 4.449 4.640 -0.001 0.000 0.195 116 D C 1.676 178.034 176.300 0.096 0.000 0.997 116 D CA 1.755 55.785 54.000 0.050 0.000 0.840 116 D CB -0.419 40.410 40.800 0.049 0.000 0.947 116 D HN 0.625 nan 8.370 nan 0.000 0.452 117 Y N 0.707 121.005 120.300 -0.003 0.000 2.242 117 Y HA -0.145 4.404 4.550 -0.001 0.000 0.291 117 Y C 2.164 178.097 175.900 0.055 0.000 1.137 117 Y CA 1.292 59.403 58.100 0.019 0.000 1.181 117 Y CB -0.171 38.289 38.460 0.001 0.000 0.989 117 Y HN -0.071 nan 8.280 nan 0.000 0.527 118 V N -0.548 119.401 119.914 0.058 0.000 2.725 118 V HA 0.181 4.300 4.120 -0.001 0.000 0.247 118 V C 1.692 177.817 176.094 0.051 0.000 1.058 118 V CA 1.737 64.056 62.300 0.032 0.000 1.080 118 V CB -0.243 31.720 31.823 0.233 0.000 0.713 118 V HN 0.357 nan 8.190 nan 0.000 0.465 119 A N -1.180 121.730 122.820 0.151 0.000 2.259 119 A HA 0.589 4.908 4.320 -0.001 0.000 0.213 119 A C 1.921 179.553 177.584 0.079 0.000 1.209 119 A CA 0.963 53.085 52.037 0.141 0.000 0.910 119 A CB 0.407 19.573 19.000 0.277 0.000 0.946 119 A HN 1.635 nan 8.150 nan 0.000 0.497 120 G N -0.805 108.030 108.800 0.059 0.000 2.175 120 G HA2 0.040 3.999 3.960 -0.001 0.000 0.244 120 G HA3 0.040 3.999 3.960 -0.001 0.000 0.244 120 G C 0.236 175.168 174.900 0.053 0.000 0.982 120 G CA 0.659 45.779 45.100 0.034 0.000 0.641 120 G HN 2.285 nan 8.290 nan 0.000 0.527 121 S N -1.970 113.778 115.700 0.080 0.000 2.714 121 S HA 0.389 4.858 4.470 -0.001 0.000 0.284 121 S C 0.461 175.124 174.600 0.105 0.000 1.019 121 S CA 0.565 58.809 58.200 0.074 0.000 0.856 121 S CB 0.472 63.708 63.200 0.060 0.000 1.075 121 S HN 0.265 nan 8.310 nan 0.000 0.455 122 Q N 0.923 120.771 119.800 0.079 0.000 2.045 122 Q HA -0.213 4.127 4.340 -0.001 0.000 0.206 122 Q C 1.435 177.514 176.000 0.132 0.000 0.991 122 Q CA 2.464 58.322 55.803 0.092 0.000 0.851 122 Q CB -0.346 28.429 28.738 0.062 0.000 0.911 122 Q HN 0.832 nan 8.270 nan 0.000 0.418 123 E N 0.078 120.334 120.200 0.094 0.000 2.097 123 E HA -0.194 4.155 4.350 -0.001 0.000 0.196 123 E C 2.031 178.688 176.600 0.094 0.000 1.000 123 E CA 1.726 58.175 56.400 0.081 0.000 0.804 123 E CB -0.117 29.617 29.700 0.057 0.000 0.740 123 E HN 0.356 nan 8.360 nan 0.000 0.454 124 S N -1.003 114.760 115.700 0.105 0.000 2.486 124 S HA 0.002 4.471 4.470 -0.001 0.000 0.220 124 S C 1.828 176.494 174.600 0.110 0.000 1.011 124 S CA -0.178 58.072 58.200 0.085 0.000 0.921 124 S CB -0.298 62.940 63.200 0.063 0.000 0.785 124 S HN 0.274 nan 8.310 nan 0.000 0.517 125 F N 2.536 122.504 119.950 0.030 0.000 2.134 125 F HA 0.099 4.625 4.527 -0.001 0.000 0.299 125 F C 1.856 177.685 175.800 0.047 0.000 1.097 125 F CA 1.511 59.535 58.000 0.040 0.000 1.264 125 F CB -0.259 38.763 39.000 0.037 0.000 1.001 125 F HN 0.172 nan 8.300 nan 0.000 0.479 126 I N -0.076 120.631 120.570 0.228 0.000 2.361 126 I HA -0.258 3.912 4.170 -0.001 0.000 0.251 126 I C 2.723 178.883 176.117 0.072 0.000 1.133 126 I CA 1.168 62.556 61.300 0.147 0.000 1.413 126 I CB -1.370 36.711 38.000 0.136 0.000 1.073 126 I HN 0.300 nan 8.210 nan 0.000 0.424 127 G N 1.411 110.234 108.800 0.038 0.000 2.491 127 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 127 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 127 G C 1.537 176.410 174.900 -0.045 0.000 1.180 127 G CA 0.609 45.709 45.100 0.000 0.000 0.774 127 G HN 0.170 nan 8.290 nan 0.000 0.562 128 L N 0.300 121.455 121.223 -0.114 0.000 2.083 128 L HA 0.069 4.408 4.340 -0.001 0.000 0.209 128 L C 3.025 179.871 176.870 -0.041 0.000 1.083 128 L CA 1.336 56.081 54.840 -0.158 0.000 0.752 128 L CB -0.668 41.220 42.059 -0.285 0.000 0.899 128 L HN 0.292 nan 8.230 nan 0.000 0.433 129 M N -1.321 118.252 119.600 -0.046 0.000 2.132 129 M HA -0.158 4.321 4.480 -0.001 0.000 0.263 129 M C 1.712 178.173 176.300 0.268 0.000 1.065 129 M CA 1.287 56.647 55.300 0.100 0.000 1.122 129 M CB -0.394 32.232 32.600 0.043 0.000 1.365 129 M HN 0.235 nan 8.290 nan 0.000 0.411 130 N N 0.306 119.123 118.700 0.195 0.000 2.409 130 N HA -0.013 4.726 4.740 -0.001 0.000 0.179 130 N C 1.781 177.325 175.510 0.057 0.000 1.032 130 N CA 1.231 54.367 53.050 0.142 0.000 0.898 130 N CB -0.310 38.229 38.487 0.088 0.000 0.971 130 N HN 0.420 nan 8.380 nan 0.000 0.441 131 G N -0.067 108.733 108.800 -0.001 0.000 2.394 131 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.215 131 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.215 131 G C 1.191 176.043 174.900 -0.080 0.000 1.165 131 G CA 0.364 45.410 45.100 -0.090 0.000 0.784 131 G HN 0.231 nan 8.290 nan 0.000 0.535 132 Y N 1.425 121.737 120.300 0.021 0.000 2.242 132 Y HA 0.098 4.647 4.550 -0.001 0.000 0.291 132 Y C 3.113 178.995 175.900 -0.031 0.000 1.137 132 Y CA 0.394 58.499 58.100 0.008 0.000 1.181 132 Y CB -0.571 37.904 38.460 0.026 0.000 0.989 132 Y HN 0.260 nan 8.280 nan 0.000 0.527 133 A N 0.267 123.188 122.820 0.167 0.000 1.884 133 A HA -0.324 3.995 4.320 -0.001 0.000 0.219 133 A C 2.300 179.900 177.584 0.027 0.000 1.197 133 A CA 2.335 54.424 52.037 0.087 0.000 0.637 133 A CB -0.801 18.239 19.000 0.066 0.000 0.827 133 A HN 0.420 nan 8.150 nan 0.000 0.450 134 K N -0.513 119.897 120.400 0.016 0.000 2.009 134 K HA -0.212 4.107 4.320 -0.001 0.000 0.210 134 K C 2.264 178.867 176.600 0.005 0.000 1.049 134 K CA 1.939 58.224 56.287 -0.005 0.000 0.929 134 K CB -0.219 32.270 32.500 -0.018 0.000 0.714 134 K HN 0.463 nan 8.250 nan 0.000 0.440 135 K N 0.608 121.022 120.400 0.023 0.000 2.160 135 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 135 K C 1.727 178.355 176.600 0.046 0.000 1.047 135 K CA 1.247 57.560 56.287 0.043 0.000 0.930 135 K CB 0.015 32.569 32.500 0.089 0.000 0.720 135 K HN 0.194 nan 8.250 nan 0.000 0.450 136 L N -0.641 120.603 121.223 0.036 0.000 2.592 136 L HA 0.143 4.483 4.340 -0.001 0.000 0.227 136 L C 0.972 177.830 176.870 -0.021 0.000 1.127 136 L CA 0.415 55.254 54.840 -0.002 0.000 0.884 136 L CB 0.368 42.394 42.059 -0.056 0.000 1.065 136 L HN 0.523 nan 8.230 nan 0.000 0.457 137 G N 0.748 109.538 108.800 -0.017 0.000 2.137 137 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.237 137 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.237 137 G C 0.275 175.153 174.900 -0.037 0.000 1.002 137 G CA -0.312 44.771 45.100 -0.028 0.000 0.702 137 G HN 0.253 nan 8.290 nan 0.000 0.515 138 L N 2.164 123.365 121.223 -0.037 0.000 2.376 138 L HA 0.198 4.537 4.340 -0.001 0.000 0.250 138 L C 2.223 179.055 176.870 -0.064 0.000 1.335 138 L CA 0.425 55.235 54.840 -0.050 0.000 1.214 138 L CB -0.523 41.508 42.059 -0.047 0.000 1.395 138 L HN 0.431 nan 8.230 nan 0.000 0.424 139 T N -3.233 111.286 114.554 -0.059 0.000 2.962 139 T HA -0.084 4.265 4.350 -0.001 0.000 0.270 139 T C 1.230 175.886 174.700 -0.074 0.000 1.088 139 T CA 0.704 62.768 62.100 -0.061 0.000 1.127 139 T CB -0.059 68.776 68.868 -0.055 0.000 0.883 139 T HN 0.409 nan 8.240 nan 0.000 0.493 140 N N 1.295 119.946 118.700 -0.081 0.000 2.279 140 N HA 0.180 4.919 4.740 -0.001 0.000 0.226 140 N C -0.628 174.825 175.510 -0.095 0.000 1.126 140 N CA 0.060 53.055 53.050 -0.092 0.000 0.846 140 N CB 0.881 39.312 38.487 -0.093 0.000 1.050 140 N HN 0.396 nan 8.380 nan 0.000 0.502 141 T N 0.160 114.634 114.554 -0.134 0.000 2.829 141 T HA 0.459 4.808 4.350 -0.001 0.000 0.280 141 T C 0.028 174.547 174.700 -0.302 0.000 0.999 141 T CA -0.443 61.508 62.100 -0.249 0.000 0.983 141 T CB 2.315 70.979 68.868 -0.340 0.000 0.968 141 T HN 0.074 nan 8.240 nan 0.000 0.446 142 T N 2.003 116.343 114.554 -0.356 0.000 3.032 142 T HA 0.667 5.017 4.350 -0.001 0.000 0.312 142 T C -1.614 172.862 174.700 -0.374 0.000 1.078 142 T CA -0.669 61.230 62.100 -0.336 0.000 1.028 142 T CB 0.446 69.264 68.868 -0.085 0.000 1.091 142 T HN 0.245 nan 8.240 nan 0.000 0.457 143 F N 2.956 122.915 119.950 0.016 0.000 2.421 143 F HA 0.555 5.081 4.527 -0.001 0.000 0.337 143 F C 1.440 177.229 175.800 -0.019 0.000 1.105 143 F CA -0.763 57.234 58.000 -0.005 0.000 1.049 143 F CB 1.982 40.993 39.000 0.017 0.000 1.139 143 F HN 0.475 nan 8.300 nan 0.000 0.479 144 Q N 0.518 120.400 119.800 0.137 0.000 2.245 144 Q HA 0.145 4.484 4.340 -0.001 0.000 0.236 144 Q C 0.261 176.267 176.000 0.009 0.000 0.842 144 Q CA 0.316 56.146 55.803 0.044 0.000 0.945 144 Q CB 0.962 29.688 28.738 -0.021 0.000 1.122 144 Q HN 0.812 nan 8.270 nan 0.000 0.506 145 T N -4.264 110.281 114.554 -0.016 0.000 2.883 145 T HA 0.487 4.837 4.350 -0.001 0.000 0.296 145 T C 0.621 175.203 174.700 -0.197 0.000 1.117 145 T CA -0.624 61.357 62.100 -0.198 0.000 1.006 145 T CB 1.506 70.149 68.868 -0.375 0.000 1.191 145 T HN -0.254 nan 8.240 nan 0.000 0.508 146 V N 1.617 121.334 119.914 -0.329 0.000 3.541 146 V HA 0.101 4.220 4.120 -0.001 0.000 0.267 146 V C 1.348 177.361 176.094 -0.136 0.000 1.213 146 V CA 1.431 63.645 62.300 -0.142 0.000 1.149 146 V CB -1.362 30.398 31.823 -0.104 0.000 0.822 146 V HN 1.098 nan 8.190 nan 0.000 0.462 147 H N -2.988 116.078 119.070 -0.006 0.000 3.622 147 H HA 0.498 5.054 4.556 -0.001 0.000 0.259 147 H C 1.446 176.779 175.328 0.008 0.000 1.145 147 H CA 0.305 56.345 56.048 -0.013 0.000 1.178 147 H CB 0.272 30.023 29.762 -0.019 0.000 1.542 147 H HN 0.141 nan 8.280 nan 0.000 0.586 148 G N 1.356 110.134 108.800 -0.036 0.000 2.137 148 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.237 148 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.237 148 G C -0.020 174.936 174.900 0.093 0.000 1.002 148 G CA 0.044 45.169 45.100 0.042 0.000 0.702 148 G HN 0.429 nan 8.290 nan 0.000 0.515 149 L N 1.474 122.808 121.223 0.184 0.000 2.660 149 L HA 0.030 4.369 4.340 -0.001 0.000 0.272 149 L C 0.573 177.473 176.870 0.050 0.000 1.194 149 L CA -0.018 54.912 54.840 0.150 0.000 0.945 149 L CB 0.103 42.307 42.059 0.241 0.000 1.212 149 L HN 0.255 nan 8.230 nan 0.000 0.490 150 D N 4.074 124.489 120.400 0.024 0.000 3.450 150 D HA 0.030 4.670 4.640 -0.001 0.000 0.202 150 D C 0.012 176.297 176.300 -0.025 0.000 1.070 150 D CA 0.999 54.990 54.000 -0.015 0.000 0.743 150 D CB 0.509 41.301 40.800 -0.014 0.000 1.157 150 D HN 0.642 nan 8.370 nan 0.000 0.557 151 A N 4.152 126.930 122.820 -0.069 0.000 2.601 151 A HA 0.589 4.909 4.320 -0.001 0.000 0.291 151 A C -2.765 174.738 177.584 -0.135 0.000 1.075 151 A CA -1.098 50.896 52.037 -0.072 0.000 0.671 151 A CB 1.874 20.843 19.000 -0.051 0.000 1.277 151 A HN 0.279 nan 8.150 nan 0.000 0.417 152 P HA 0.381 nan 4.420 nan 0.000 0.276 152 P C 0.885 178.089 177.300 -0.160 0.000 1.230 152 P CA 1.499 64.532 63.100 -0.112 0.000 0.776 152 P CB 1.004 32.679 31.700 -0.041 0.000 0.888 153 G N 1.961 110.621 108.800 -0.233 0.000 2.166 153 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.260 153 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.260 153 G C 0.207 174.843 174.900 -0.441 0.000 0.986 153 G CA 0.248 45.242 45.100 -0.176 0.000 0.683 153 G HN 0.709 nan 8.290 nan 0.000 0.527 154 Q N -0.430 118.967 119.800 -0.671 0.000 2.314 154 Q HA 0.660 5.000 4.340 -0.001 0.000 0.257 154 Q C -0.682 174.827 176.000 -0.818 0.000 0.975 154 Q CA -0.336 55.161 55.803 -0.509 0.000 0.933 154 Q CB 0.143 28.724 28.738 -0.261 0.000 1.195 154 Q HN 0.300 nan 8.270 nan 0.000 0.426 155 F N 1.173 121.068 119.950 -0.093 0.000 2.588 155 F HA 0.560 5.086 4.527 -0.001 0.000 0.310 155 F C 0.114 175.811 175.800 -0.172 0.000 1.082 155 F CA -0.706 57.232 58.000 -0.103 0.000 0.929 155 F CB 2.496 41.438 39.000 -0.097 0.000 1.254 155 F HN 0.459 nan 8.300 nan 0.000 0.455 156 S N -0.040 115.720 115.700 0.100 0.000 2.880 156 S HA 0.857 5.326 4.470 -0.001 0.000 0.308 156 S C -1.042 173.579 174.600 0.034 0.000 1.195 156 S CA -0.200 58.008 58.200 0.013 0.000 0.866 156 S CB 1.775 64.979 63.200 0.007 0.000 1.254 156 S HN 0.836 nan 8.310 nan 0.000 0.571 157 T N -1.579 112.979 114.554 0.006 0.000 2.841 157 T HA 0.746 5.095 4.350 -0.001 0.000 0.296 157 T C 0.908 175.607 174.700 -0.002 0.000 1.166 157 T CA -0.075 62.020 62.100 -0.008 0.000 1.007 157 T CB 0.944 69.787 68.868 -0.042 0.000 1.253 157 T HN 0.838 nan 8.240 nan 0.000 0.511 158 A N 0.645 123.455 122.820 -0.016 0.000 1.933 158 A HA -0.009 4.310 4.320 -0.001 0.000 0.218 158 A C 2.361 179.937 177.584 -0.013 0.000 1.175 158 A CA 1.774 53.808 52.037 -0.004 0.000 0.628 158 A CB -0.855 18.130 19.000 -0.025 0.000 0.814 158 A HN 0.911 nan 8.150 nan 0.000 0.444 159 R N -0.414 120.061 120.500 -0.042 0.000 2.073 159 R HA -0.167 4.173 4.340 -0.001 0.000 0.234 159 R C 1.365 177.650 176.300 -0.025 0.000 1.134 159 R CA 1.876 57.952 56.100 -0.041 0.000 0.952 159 R CB -0.339 29.924 30.300 -0.061 0.000 0.850 159 R HN 0.411 nan 8.270 nan 0.000 0.433 160 D N -0.018 120.367 120.400 -0.024 0.000 2.144 160 D HA -0.151 4.489 4.640 -0.001 0.000 0.200 160 D C 1.839 178.146 176.300 0.012 0.000 0.978 160 D CA 1.001 54.992 54.000 -0.016 0.000 0.833 160 D CB -0.021 40.761 40.800 -0.030 0.000 0.961 160 D HN 0.191 nan 8.370 nan 0.000 0.470 161 M N 0.265 119.884 119.600 0.032 0.000 2.175 161 M HA -0.006 4.474 4.480 -0.001 0.000 0.264 161 M C 2.139 178.467 176.300 0.047 0.000 1.063 161 M CA 0.680 56.016 55.300 0.060 0.000 1.119 161 M CB -0.855 31.790 32.600 0.075 0.000 1.377 161 M HN -0.015 nan 8.290 nan 0.000 0.415 162 A N -0.085 122.754 122.820 0.032 0.000 1.930 162 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 162 A C 2.244 179.839 177.584 0.018 0.000 1.175 162 A CA 1.060 53.115 52.037 0.031 0.000 0.627 162 A CB -0.735 18.279 19.000 0.023 0.000 0.815 162 A HN 0.460 nan 8.150 nan 0.000 0.443 163 L N -1.000 120.223 121.223 -0.001 0.000 2.093 163 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 163 L C 2.500 179.357 176.870 -0.022 0.000 1.085 163 L CA 0.894 55.723 54.840 -0.019 0.000 0.755 163 L CB -0.455 41.584 42.059 -0.034 0.000 0.904 163 L HN 0.465 nan 8.230 nan 0.000 0.435 164 L N 0.243 121.455 121.223 -0.017 0.000 2.017 164 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 164 L C 2.350 179.214 176.870 -0.011 0.000 1.073 164 L CA 2.160 56.974 54.840 -0.042 0.000 0.745 164 L CB -1.210 40.853 42.059 0.007 0.000 0.894 164 L HN 0.124 nan 8.230 nan 0.000 0.432 165 G N -0.592 108.221 108.800 0.022 0.000 2.440 165 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.218 165 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.218 165 G C 1.717 176.620 174.900 0.006 0.000 1.154 165 G CA 0.981 46.093 45.100 0.020 0.000 0.767 165 G HN 0.497 nan 8.290 nan 0.000 0.552 166 K N 0.596 121.029 120.400 0.054 0.000 2.057 166 K HA 0.059 4.378 4.320 -0.001 0.000 0.207 166 K C 2.756 179.452 176.600 0.160 0.000 1.049 166 K CA 1.339 57.715 56.287 0.148 0.000 0.931 166 K CB -0.345 32.205 32.500 0.083 0.000 0.714 166 K HN 0.201 nan 8.250 nan 0.000 0.440 167 A N 1.739 124.612 122.820 0.089 0.000 1.933 167 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 167 A C 2.126 179.890 177.584 0.299 0.000 1.175 167 A CA 1.181 53.319 52.037 0.167 0.000 0.628 167 A CB -0.617 18.398 19.000 0.024 0.000 0.814 167 A HN 0.451 nan 8.150 nan 0.000 0.444 168 L N -0.341 121.011 121.223 0.215 0.000 2.017 168 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 168 L C 2.401 179.295 176.870 0.040 0.000 1.073 168 L CA 1.880 56.855 54.840 0.224 0.000 0.745 168 L CB -0.396 41.745 42.059 0.137 0.000 0.894 168 L HN 0.437 nan 8.230 nan 0.000 0.432 169 I N -0.814 119.662 120.570 -0.158 0.000 2.208 169 I HA -0.367 3.802 4.170 -0.001 0.000 0.245 169 I C 2.638 178.742 176.117 -0.023 0.000 1.097 169 I CA 1.464 62.533 61.300 -0.386 0.000 1.363 169 I CB -0.584 37.007 38.000 -0.682 0.000 1.051 169 I HN 0.430 nan 8.210 nan 0.000 0.413 170 H N 0.664 119.800 119.070 0.110 0.000 2.384 170 H HA -0.104 4.452 4.556 -0.001 0.000 0.300 170 H C 1.375 176.749 175.328 0.077 0.000 1.057 170 H CA 1.590 57.734 56.048 0.160 0.000 1.370 170 H CB 0.332 30.179 29.762 0.142 0.000 1.417 170 H HN 0.266 nan 8.280 nan 0.000 0.527 171 D N 0.480 120.939 120.400 0.099 0.000 2.262 171 D HA -0.024 4.615 4.640 -0.001 0.000 0.212 171 D C 0.941 177.173 176.300 -0.113 0.000 0.964 171 D CA 0.943 54.951 54.000 0.013 0.000 0.875 171 D CB 0.450 41.324 40.800 0.124 0.000 0.996 171 D HN 0.299 nan 8.370 nan 0.000 0.497 172 V N -0.673 119.173 119.914 -0.113 0.000 2.326 172 V HA 0.326 4.445 4.120 -0.001 0.000 0.254 172 V C -2.118 173.964 176.094 -0.019 0.000 1.022 172 V CA -1.275 60.953 62.300 -0.121 0.000 1.074 172 V CB 1.290 32.979 31.823 -0.223 0.000 1.305 172 V HN -0.160 nan 8.190 nan 0.000 0.506 173 P HA -0.097 nan 4.420 nan 0.000 0.219 173 P C 1.350 178.696 177.300 0.077 0.000 1.150 173 P CA 1.315 64.444 63.100 0.049 0.000 0.814 173 P CB 0.603 32.305 31.700 0.002 0.000 0.787 174 E N 0.003 120.218 120.200 0.026 0.000 2.110 174 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 174 E C 2.102 178.720 176.600 0.029 0.000 0.988 174 E CA 1.015 57.425 56.400 0.017 0.000 0.804 174 E CB -0.202 29.494 29.700 -0.005 0.000 0.745 174 E HN 0.246 nan 8.360 nan 0.000 0.458 175 E N 0.353 120.578 120.200 0.042 0.000 2.072 175 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 175 E C 1.791 178.502 176.600 0.186 0.000 0.985 175 E CA 0.884 57.333 56.400 0.081 0.000 0.801 175 E CB -0.302 29.434 29.700 0.061 0.000 0.750 175 E HN 0.269 nan 8.360 nan 0.000 0.452 176 Y N 0.553 120.874 120.300 0.036 0.000 2.165 176 Y HA -0.200 4.350 4.550 -0.001 0.000 0.286 176 Y C 2.030 177.989 175.900 0.098 0.000 1.155 176 Y CA 1.749 59.850 58.100 0.000 0.000 1.164 176 Y CB -0.807 37.611 38.460 -0.070 0.000 0.978 176 Y HN 0.120 nan 8.280 nan 0.000 0.513 177 A N 0.098 122.912 122.820 -0.010 0.000 2.076 177 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 177 A C 2.211 179.717 177.584 -0.130 0.000 1.160 177 A CA 1.844 53.826 52.037 -0.092 0.000 0.653 177 A CB -1.213 17.780 19.000 -0.012 0.000 0.801 177 A HN 0.602 nan 8.150 nan 0.000 0.455 178 I N -1.505 119.016 120.570 -0.083 0.000 2.676 178 I HA -0.174 3.995 4.170 -0.001 0.000 0.259 178 I C 1.884 177.884 176.117 -0.195 0.000 1.194 178 I CA 0.882 62.102 61.300 -0.134 0.000 1.473 178 I CB -0.441 37.464 38.000 -0.158 0.000 1.096 178 I HN 0.326 nan 8.210 nan 0.000 0.443 179 H N 1.395 120.279 119.070 -0.310 0.000 2.545 179 H HA -0.111 4.445 4.556 -0.001 0.000 0.282 179 H C 1.931 177.106 175.328 -0.256 0.000 1.020 179 H CA 0.968 56.844 56.048 -0.287 0.000 1.243 179 H CB -0.082 29.451 29.762 -0.382 0.000 1.377 179 H HN 0.425 nan 8.280 nan 0.000 0.581 180 K N 0.431 120.718 120.400 -0.189 0.000 2.367 180 K HA 0.074 4.394 4.320 -0.001 0.000 0.194 180 K C -0.003 176.483 176.600 -0.191 0.000 1.027 180 K CA 0.038 56.217 56.287 -0.181 0.000 1.075 180 K CB 0.539 32.930 32.500 -0.180 0.000 0.845 180 K HN 0.134 nan 8.250 nan 0.000 0.529 181 E N 1.882 121.987 120.200 -0.159 0.000 2.366 181 E HA 0.017 4.366 4.350 -0.001 0.000 0.266 181 E C -0.010 176.519 176.600 -0.120 0.000 1.015 181 E CA -0.066 56.256 56.400 -0.130 0.000 0.906 181 E CB 1.109 30.752 29.700 -0.095 0.000 0.979 181 E HN 0.174 nan 8.360 nan 0.000 0.443 182 K N 1.856 122.168 120.400 -0.146 0.000 2.296 182 K HA -0.031 4.288 4.320 -0.001 0.000 0.200 182 K C 0.528 177.206 176.600 0.129 0.000 1.048 182 K CA 0.665 56.865 56.287 -0.144 0.000 0.966 182 K CB 0.398 32.706 32.500 -0.321 0.000 0.754 182 K HN 0.396 nan 8.250 nan 0.000 0.466 183 E N -0.078 120.188 120.200 0.110 0.000 2.308 183 E HA 0.143 4.493 4.350 -0.001 0.000 0.275 183 E C -1.779 174.953 176.600 0.220 0.000 0.890 183 E CA -0.632 55.868 56.400 0.167 0.000 0.754 183 E CB 1.408 31.191 29.700 0.139 0.000 1.207 183 E HN -0.034 nan 8.360 nan 0.000 0.426 184 F N 2.700 122.674 119.950 0.040 0.000 2.493 184 F HA 0.343 4.869 4.527 -0.001 0.000 0.329 184 F C -0.552 175.287 175.800 0.066 0.000 1.126 184 F CA -0.640 57.381 58.000 0.034 0.000 0.937 184 F CB 1.974 40.979 39.000 0.009 0.000 1.146 184 F HN 0.355 nan 8.300 nan 0.000 0.442 185 T N 7.034 121.367 114.554 -0.368 0.000 2.853 185 T HA 0.345 4.694 4.350 -0.001 0.000 0.317 185 T C -1.463 172.884 174.700 -0.589 0.000 1.059 185 T CA -0.254 61.623 62.100 -0.371 0.000 0.954 185 T CB -0.213 68.568 68.868 -0.146 0.000 0.994 185 T HN 0.440 nan 8.240 nan 0.000 0.479 186 F N 5.991 125.495 119.950 -0.744 0.000 2.449 186 F HA 0.496 5.022 4.527 -0.001 0.000 0.342 186 F C 0.233 175.878 175.800 -0.258 0.000 1.127 186 F CA -1.180 56.490 58.000 -0.549 0.000 0.975 186 F CB 0.695 39.374 39.000 -0.535 0.000 1.146 186 F HN 0.631 nan 8.300 nan 0.000 0.444 187 N N 4.693 122.961 118.700 -0.719 0.000 2.648 187 N HA -0.208 4.531 4.740 -0.001 0.000 0.265 187 N C -0.115 175.212 175.510 -0.305 0.000 1.100 187 N CA 0.681 53.385 53.050 -0.577 0.000 0.715 187 N CB -0.524 37.527 38.487 -0.727 0.000 0.881 187 N HN 0.558 nan 8.380 nan 0.000 0.548 188 K N -1.170 119.097 120.400 -0.221 0.000 3.034 188 K HA -0.183 4.136 4.320 -0.001 0.000 0.255 188 K C -0.158 176.367 176.600 -0.125 0.000 0.903 188 K CA 0.991 57.192 56.287 -0.143 0.000 0.667 188 K CB -1.065 31.367 32.500 -0.113 0.000 1.335 188 K HN 0.664 nan 8.250 nan 0.000 0.479 189 I N 0.879 121.365 120.570 -0.139 0.000 2.466 189 I HA 0.264 4.434 4.170 -0.001 0.000 0.289 189 I C 0.374 176.442 176.117 -0.082 0.000 1.026 189 I CA -0.748 60.498 61.300 -0.090 0.000 1.078 189 I CB 1.972 39.930 38.000 -0.071 0.000 1.249 189 I HN -0.126 nan 8.210 nan 0.000 0.429 190 R N 4.872 125.343 120.500 -0.048 0.000 2.294 190 R HA 0.422 4.761 4.340 -0.001 0.000 0.319 190 R C -0.747 175.561 176.300 0.014 0.000 0.984 190 R CA -0.637 55.447 56.100 -0.028 0.000 0.861 190 R CB 1.478 31.772 30.300 -0.010 0.000 1.104 190 R HN 0.484 nan 8.270 nan 0.000 0.451 191 Q N 4.016 123.844 119.800 0.047 0.000 2.330 191 Q HA 0.376 4.715 4.340 -0.001 0.000 0.269 191 Q C -2.402 173.682 176.000 0.139 0.000 1.022 191 Q CA -2.092 53.768 55.803 0.094 0.000 0.796 191 Q CB 2.477 31.292 28.738 0.127 0.000 1.271 191 Q HN 0.409 nan 8.270 nan 0.000 0.450 192 P HA 0.060 nan 4.420 nan 0.000 0.282 192 P C -0.151 177.273 177.300 0.206 0.000 1.249 192 P CA -0.514 62.697 63.100 0.184 0.000 0.806 192 P CB 0.809 32.574 31.700 0.108 0.000 0.984 193 N N 2.423 121.288 118.700 0.275 0.000 2.447 193 N HA -0.053 4.686 4.740 -0.001 0.000 0.263 193 N C 1.367 177.056 175.510 0.299 0.000 1.226 193 N CA 0.123 53.323 53.050 0.249 0.000 0.906 193 N CB 0.536 39.139 38.487 0.193 0.000 1.060 193 N HN 0.334 nan 8.380 nan 0.000 0.468 194 R N 1.732 122.365 120.500 0.221 0.000 2.307 194 R HA -0.009 4.330 4.340 -0.001 0.000 0.199 194 R C 0.068 176.560 176.300 0.320 0.000 1.000 194 R CA -0.030 56.203 56.100 0.222 0.000 1.023 194 R CB -0.352 30.064 30.300 0.194 0.000 0.908 194 R HN 0.315 nan 8.270 nan 0.000 0.473 195 N N 2.437 121.344 118.700 0.346 0.000 2.448 195 N HA 0.031 4.771 4.740 -0.001 0.000 0.250 195 N C 0.350 176.069 175.510 0.349 0.000 1.136 195 N CA -0.082 53.214 53.050 0.410 0.000 0.953 195 N CB 0.588 39.262 38.487 0.310 0.000 1.251 195 N HN 0.145 nan 8.380 nan 0.000 0.502 196 R N 2.553 123.025 120.500 -0.046 0.000 2.235 196 R HA 0.055 4.394 4.340 -0.001 0.000 0.213 196 R C 1.398 177.687 176.300 -0.019 0.000 1.059 196 R CA 0.500 56.445 56.100 -0.258 0.000 0.997 196 R CB 0.114 29.793 30.300 -1.034 0.000 0.884 196 R HN 0.546 nan 8.270 nan 0.000 0.462 197 L N 0.724 121.973 121.223 0.044 0.000 2.275 197 L HA -0.114 4.225 4.340 -0.001 0.000 0.215 197 L C 1.985 178.942 176.870 0.145 0.000 1.119 197 L CA 0.750 55.678 54.840 0.146 0.000 0.790 197 L CB -0.224 41.986 42.059 0.253 0.000 0.919 197 L HN 0.245 nan 8.230 nan 0.000 0.443 198 L N -1.467 119.835 121.223 0.132 0.000 2.261 198 L HA -0.236 4.104 4.340 -0.001 0.000 0.216 198 L C 2.010 178.769 176.870 -0.184 0.000 1.114 198 L CA 1.257 56.035 54.840 -0.103 0.000 0.777 198 L CB -0.423 41.415 42.059 -0.368 0.000 0.910 198 L HN 0.499 nan 8.230 nan 0.000 0.440 199 W N -0.601 120.675 121.300 -0.040 0.000 3.290 199 W HA 0.156 4.815 4.660 -0.001 0.000 0.287 199 W C 1.395 177.893 176.519 -0.034 0.000 1.288 199 W CA -0.321 56.999 57.345 -0.042 0.000 1.725 199 W CB 0.041 29.463 29.460 -0.062 0.000 1.103 199 W HN 0.004 nan 8.180 nan 0.000 0.670 200 S N 0.646 116.436 115.700 0.150 0.000 2.552 200 S HA -0.004 4.465 4.470 -0.001 0.000 0.289 200 S C 1.214 175.853 174.600 0.065 0.000 1.304 200 S CA 0.306 58.565 58.200 0.098 0.000 1.063 200 S CB 1.273 64.528 63.200 0.092 0.000 0.848 200 S HN 0.014 nan 8.310 nan 0.000 0.499 201 S N 3.698 119.432 115.700 0.055 0.000 2.503 201 S HA 0.054 4.524 4.470 -0.001 0.000 0.217 201 S C 1.393 176.008 174.600 0.024 0.000 0.999 201 S CA 0.363 58.583 58.200 0.032 0.000 0.914 201 S CB -0.248 62.970 63.200 0.030 0.000 0.782 201 S HN 0.859 nan 8.310 nan 0.000 0.520 202 N N 0.402 119.124 118.700 0.038 0.000 2.416 202 N HA 0.211 4.950 4.740 -0.001 0.000 0.177 202 N C -0.141 175.395 175.510 0.042 0.000 1.036 202 N CA 0.543 53.617 53.050 0.039 0.000 0.901 202 N CB 0.270 38.791 38.487 0.058 0.000 0.976 202 N HN 0.237 nan 8.380 nan 0.000 0.444 203 L N -0.036 121.219 121.223 0.053 0.000 2.350 203 L HA 0.401 4.740 4.340 -0.001 0.000 0.260 203 L C -0.770 176.116 176.870 0.026 0.000 1.015 203 L CA -1.022 53.853 54.840 0.058 0.000 0.821 203 L CB 1.764 43.904 42.059 0.136 0.000 1.370 203 L HN -0.014 nan 8.230 nan 0.000 0.416 204 N N 1.647 120.347 118.700 0.000 0.000 3.229 204 N HA 0.189 4.929 4.740 -0.001 0.000 0.275 204 N C -0.744 174.786 175.510 0.034 0.000 1.225 204 N CA -0.069 52.975 53.050 -0.009 0.000 1.119 204 N CB 0.951 39.407 38.487 -0.052 0.000 1.392 204 N HN 0.143 nan 8.380 nan 0.000 0.520 205 V N 1.777 121.722 119.914 0.051 0.000 2.461 205 V HA 0.074 4.193 4.120 -0.001 0.000 0.275 205 V C 0.794 176.914 176.094 0.042 0.000 1.047 205 V CA -0.262 62.090 62.300 0.086 0.000 0.955 205 V CB 1.321 33.213 31.823 0.115 0.000 0.988 205 V HN 0.476 nan 8.190 nan 0.000 0.471 206 D N 2.157 122.601 120.400 0.074 0.000 2.535 206 D HA 0.410 5.050 4.640 -0.001 0.000 0.229 206 D C 0.271 176.562 176.300 -0.015 0.000 1.238 206 D CA 0.218 54.227 54.000 0.014 0.000 0.824 206 D CB 0.923 41.736 40.800 0.022 0.000 1.045 206 D HN 0.680 nan 8.370 nan 0.000 0.500 207 G N -1.070 107.789 108.800 0.099 0.000 2.451 207 G HA2 0.429 4.388 3.960 -0.001 0.000 0.292 207 G HA3 0.429 4.388 3.960 -0.001 0.000 0.292 207 G C -0.566 174.449 174.900 0.192 0.000 1.427 207 G CA -0.303 44.877 45.100 0.134 0.000 0.792 207 G HN 0.061 nan 8.290 nan 0.000 0.498 208 M N -1.404 118.320 119.600 0.206 0.000 1.918 208 M HA 0.492 4.972 4.480 -0.001 0.000 0.192 208 M C -0.153 176.309 176.300 0.271 0.000 1.474 208 M CA 0.388 55.826 55.300 0.229 0.000 0.927 208 M CB 0.964 33.690 32.600 0.210 0.000 1.567 208 M HN 0.389 nan 8.290 nan 0.000 0.581 209 K N 0.765 121.292 120.400 0.213 0.000 2.557 209 K HA 0.332 4.651 4.320 -0.001 0.000 0.257 209 K C -1.091 175.600 176.600 0.152 0.000 0.933 209 K CA -0.370 56.031 56.287 0.191 0.000 0.820 209 K CB 1.796 34.406 32.500 0.185 0.000 1.330 209 K HN 0.245 nan 8.250 nan 0.000 0.432 210 T N -0.234 114.409 114.554 0.148 0.000 2.943 210 T HA 0.909 5.258 4.350 -0.001 0.000 0.284 210 T C 0.198 174.959 174.700 0.103 0.000 1.015 210 T CA -0.466 61.699 62.100 0.109 0.000 1.042 210 T CB 1.706 70.660 68.868 0.144 0.000 1.055 210 T HN 0.634 nan 8.240 nan 0.000 0.500 211 G N -0.147 108.704 108.800 0.085 0.000 2.660 211 G HA2 0.631 4.590 3.960 -0.001 0.000 0.290 211 G HA3 0.631 4.590 3.960 -0.001 0.000 0.290 211 G C -0.905 174.037 174.900 0.071 0.000 1.432 211 G CA -0.307 44.842 45.100 0.082 0.000 0.807 211 G HN 1.074 nan 8.290 nan 0.000 0.485 212 T N -1.912 112.653 114.554 0.019 0.000 2.901 212 T HA 0.809 5.158 4.350 -0.001 0.000 0.293 212 T C -0.530 174.118 174.700 -0.086 0.000 1.084 212 T CA 0.141 62.179 62.100 -0.103 0.000 1.008 212 T CB 2.082 70.764 68.868 -0.310 0.000 1.170 212 T HN 1.631 nan 8.240 nan 0.000 0.509 213 T N 0.212 114.695 114.554 -0.119 0.000 3.031 213 T HA 0.719 5.068 4.350 -0.001 0.000 0.305 213 T C 0.134 174.785 174.700 -0.081 0.000 0.985 213 T CA -0.418 61.642 62.100 -0.067 0.000 1.008 213 T CB 0.847 69.699 68.868 -0.027 0.000 1.005 213 T HN 1.173 nan 8.240 nan 0.000 0.444 214 A N 2.185 124.967 122.820 -0.063 0.000 2.565 214 A HA 0.537 4.856 4.320 -0.001 0.000 0.237 214 A C 1.744 179.300 177.584 -0.047 0.000 1.053 214 A CA 0.538 52.538 52.037 -0.062 0.000 0.755 214 A CB -1.150 17.827 19.000 -0.038 0.000 0.980 214 A HN 2.559 nan 8.150 nan 0.000 0.506 215 G N 0.567 109.336 108.800 -0.051 0.000 2.180 215 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.263 215 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.263 215 G C 0.798 175.684 174.900 -0.023 0.000 0.989 215 G CA 1.380 46.463 45.100 -0.029 0.000 0.692 215 G HN 2.028 nan 8.290 nan 0.000 0.526 216 A N -2.060 120.735 122.820 -0.043 0.000 1.964 216 A HA 0.792 5.112 4.320 -0.001 0.000 0.198 216 A C 1.953 179.514 177.584 -0.039 0.000 1.599 216 A CA 1.901 53.924 52.037 -0.024 0.000 0.968 216 A CB 0.229 19.223 19.000 -0.010 0.000 1.029 216 A HN 2.450 nan 8.150 nan 0.000 0.508 217 G N -1.726 107.002 108.800 -0.119 0.000 2.217 217 G HA2 0.142 4.101 3.960 -0.001 0.000 0.173 217 G HA3 0.142 4.101 3.960 -0.001 0.000 0.173 217 G C -1.125 173.599 174.900 -0.292 0.000 1.324 217 G CA -0.321 44.663 45.100 -0.194 0.000 1.225 217 G HN 0.514 nan 8.290 nan 0.000 0.494 218 Y N 1.795 122.092 120.300 -0.005 0.000 2.409 218 Y HA 0.693 5.242 4.550 -0.001 0.000 0.339 218 Y C 0.343 176.215 175.900 -0.046 0.000 1.033 218 Y CA -0.834 57.246 58.100 -0.033 0.000 1.094 218 Y CB 2.121 40.546 38.460 -0.059 0.000 1.210 218 Y HN 0.505 nan 8.280 nan 0.000 0.456 219 N N 2.377 121.133 118.700 0.094 0.000 2.265 219 N HA 0.632 5.371 4.740 -0.001 0.000 0.300 219 N C -2.018 173.487 175.510 -0.008 0.000 1.148 219 N CA -0.705 52.371 53.050 0.044 0.000 0.772 219 N CB 2.781 41.299 38.487 0.053 0.000 1.434 219 N HN 0.490 nan 8.380 nan 0.000 0.481 220 L N 0.531 121.753 121.223 -0.002 0.000 2.493 220 L HA 0.488 4.828 4.340 -0.001 0.000 0.265 220 L C -1.667 175.241 176.870 0.064 0.000 0.954 220 L CA -0.652 54.186 54.840 -0.003 0.000 0.844 220 L CB 1.925 43.931 42.059 -0.089 0.000 1.302 220 L HN 0.279 nan 8.230 nan 0.000 0.405 221 V N 4.336 124.307 119.914 0.094 0.000 2.370 221 V HA 0.936 5.056 4.120 -0.001 0.000 0.279 221 V C 0.261 176.438 176.094 0.139 0.000 1.029 221 V CA 0.052 62.420 62.300 0.113 0.000 0.870 221 V CB 0.866 32.757 31.823 0.114 0.000 0.984 221 V HN 0.981 nan 8.190 nan 0.000 0.451 222 A N 3.780 126.684 122.820 0.139 0.000 2.454 222 A HA 0.939 5.258 4.320 -0.001 0.000 0.302 222 A C -0.534 177.141 177.584 0.152 0.000 1.079 222 A CA -0.605 51.530 52.037 0.163 0.000 0.731 222 A CB 2.287 21.391 19.000 0.173 0.000 1.299 222 A HN 0.737 nan 8.150 nan 0.000 0.413 223 S N -0.775 115.028 115.700 0.172 0.000 2.536 223 S HA 0.808 5.277 4.470 -0.001 0.000 0.271 223 S C -0.902 173.805 174.600 0.179 0.000 1.134 223 S CA 0.270 58.562 58.200 0.154 0.000 0.897 223 S CB 1.515 64.784 63.200 0.115 0.000 1.094 223 S HN 2.244 nan 8.310 nan 0.000 0.473 224 A N 2.094 125.038 122.820 0.207 0.000 2.556 224 A HA 0.921 5.240 4.320 -0.001 0.000 0.294 224 A C -0.437 177.347 177.584 0.334 0.000 1.091 224 A CA -0.593 51.600 52.037 0.260 0.000 0.704 224 A CB 1.616 20.834 19.000 0.363 0.000 1.300 224 A HN 1.124 nan 8.150 nan 0.000 0.406 225 T N -0.910 113.746 114.554 0.171 0.000 2.906 225 T HA 0.761 5.111 4.350 -0.001 0.000 0.295 225 T C -0.957 173.599 174.700 -0.240 0.000 1.061 225 T CA -0.644 61.509 62.100 0.089 0.000 1.000 225 T CB 1.702 70.587 68.868 0.029 0.000 1.103 225 T HN 0.576 nan 8.240 nan 0.000 0.486 226 Q N 1.254 120.877 119.800 -0.295 0.000 2.414 226 Q HA 0.493 4.832 4.340 -0.001 0.000 0.256 226 Q C 0.757 176.680 176.000 -0.128 0.000 0.974 226 Q CA -0.506 55.075 55.803 -0.370 0.000 0.723 226 Q CB 1.564 29.895 28.738 -0.679 0.000 1.281 226 Q HN 1.324 nan 8.270 nan 0.000 0.470 227 G N 3.194 111.942 108.800 -0.087 0.000 2.634 227 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.309 227 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.309 227 G C 0.393 175.295 174.900 0.005 0.000 1.265 227 G CA 0.553 45.633 45.100 -0.033 0.000 0.998 227 G HN 0.670 nan 8.290 nan 0.000 0.551 228 D N 0.865 121.281 120.400 0.027 0.000 2.348 228 D HA 0.054 4.693 4.640 -0.001 0.000 0.216 228 D C 1.475 177.833 176.300 0.097 0.000 0.970 228 D CA 0.761 54.794 54.000 0.055 0.000 0.889 228 D CB 0.014 40.844 40.800 0.050 0.000 0.912 228 D HN 0.392 nan 8.370 nan 0.000 0.524 229 M N 0.862 120.534 119.600 0.120 0.000 2.188 229 M HA 0.203 4.682 4.480 -0.001 0.000 0.357 229 M C -0.427 176.046 176.300 0.288 0.000 1.204 229 M CA -0.384 55.041 55.300 0.210 0.000 1.095 229 M CB 1.360 34.125 32.600 0.275 0.000 1.604 229 M HN -0.310 nan 8.290 nan 0.000 0.464 230 R N 5.617 126.267 120.500 0.250 0.000 2.561 230 R HA 0.669 5.008 4.340 -0.001 0.000 0.297 230 R C -2.086 174.305 176.300 0.152 0.000 0.969 230 R CA -0.586 55.638 56.100 0.208 0.000 0.879 230 R CB 1.412 31.711 30.300 -0.001 0.000 1.178 230 R HN 0.821 nan 8.270 nan 0.000 0.445 231 L N 5.139 126.414 121.223 0.087 0.000 2.333 231 L HA 0.606 4.946 4.340 -0.001 0.000 0.269 231 L C -0.397 176.492 176.870 0.031 0.000 1.010 231 L CA -1.134 53.679 54.840 -0.045 0.000 0.818 231 L CB 2.173 44.040 42.059 -0.320 0.000 1.306 231 L HN 0.562 nan 8.230 nan 0.000 0.430 232 I N 1.248 121.839 120.570 0.036 0.000 2.436 232 I HA 0.305 4.474 4.170 -0.001 0.000 0.289 232 I C -0.226 175.930 176.117 0.065 0.000 1.010 232 I CA -0.155 61.182 61.300 0.061 0.000 1.098 232 I CB 2.128 40.168 38.000 0.066 0.000 1.266 232 I HN 0.623 nan 8.210 nan 0.000 0.434 233 S N 5.561 121.314 115.700 0.088 0.000 2.537 233 S HA 0.842 5.311 4.470 -0.001 0.000 0.301 233 S C -0.733 173.932 174.600 0.109 0.000 1.092 233 S CA -0.717 57.546 58.200 0.105 0.000 1.048 233 S CB 2.184 65.453 63.200 0.115 0.000 1.053 233 S HN 0.273 nan 8.310 nan 0.000 0.501 234 V N 2.082 122.069 119.914 0.122 0.000 2.531 234 V HA 0.622 4.741 4.120 -0.001 0.000 0.301 234 V C -0.816 175.371 176.094 0.155 0.000 1.034 234 V CA -0.652 61.718 62.300 0.117 0.000 0.865 234 V CB 1.677 33.556 31.823 0.094 0.000 0.995 234 V HN 0.846 nan 8.190 nan 0.000 0.424 235 V N 5.927 125.917 119.914 0.126 0.000 2.531 235 V HA 0.585 4.705 4.120 -0.001 0.000 0.301 235 V C -1.034 175.124 176.094 0.107 0.000 1.034 235 V CA -0.513 61.871 62.300 0.141 0.000 0.865 235 V CB 1.931 33.802 31.823 0.081 0.000 0.995 235 V HN 0.591 nan 8.190 nan 0.000 0.424 236 L N 3.412 124.714 121.223 0.131 0.000 2.385 236 L HA 0.822 5.161 4.340 -0.001 0.000 0.273 236 L C 0.684 177.614 176.870 0.100 0.000 0.990 236 L CA 0.462 55.361 54.840 0.098 0.000 0.821 236 L CB 1.448 43.560 42.059 0.088 0.000 1.279 236 L HN 0.902 nan 8.230 nan 0.000 0.412 237 G N 2.862 111.707 108.800 0.075 0.000 2.314 237 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.292 237 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.292 237 G C 0.331 175.286 174.900 0.091 0.000 1.059 237 G CA 0.251 45.390 45.100 0.066 0.000 0.982 237 G HN 1.006 nan 8.290 nan 0.000 0.505 238 A N -0.537 122.350 122.820 0.112 0.000 2.351 238 A HA 0.701 5.021 4.320 -0.001 0.000 0.257 238 A C 1.347 179.044 177.584 0.188 0.000 1.087 238 A CA 0.709 52.816 52.037 0.117 0.000 0.798 238 A CB 0.484 19.534 19.000 0.083 0.000 1.033 238 A HN 0.437 nan 8.150 nan 0.000 0.488 239 K N -0.581 119.905 120.400 0.144 0.000 2.217 239 K HA -0.014 4.306 4.320 -0.001 0.000 0.202 239 K C 0.527 177.281 176.600 0.257 0.000 1.051 239 K CA 1.577 57.960 56.287 0.161 0.000 0.952 239 K CB -0.009 32.544 32.500 0.088 0.000 0.736 239 K HN 0.929 nan 8.250 nan 0.000 0.453 240 T N -3.644 111.008 114.554 0.162 0.000 2.896 240 T HA 0.106 4.455 4.350 -0.001 0.000 0.297 240 T C 0.412 174.805 174.700 -0.511 0.000 1.108 240 T CA -0.821 61.236 62.100 -0.073 0.000 1.004 240 T CB 1.807 70.641 68.868 -0.056 0.000 1.159 240 T HN -0.009 nan 8.240 nan 0.000 0.499 241 D N 0.514 120.267 120.400 -1.079 0.000 2.157 241 D HA -0.249 4.390 4.640 -0.001 0.000 0.191 241 D C 1.996 178.192 176.300 -0.173 0.000 1.004 241 D CA 1.870 55.445 54.000 -0.708 0.000 0.854 241 D CB 0.087 40.634 40.800 -0.422 0.000 0.936 241 D HN 0.570 nan 8.370 nan 0.000 0.446 242 R N -0.342 120.106 120.500 -0.088 0.000 2.093 242 R HA 0.003 4.342 4.340 -0.001 0.000 0.224 242 R C 2.472 178.801 176.300 0.049 0.000 1.101 242 R CA 0.857 56.984 56.100 0.046 0.000 0.979 242 R CB -0.198 30.107 30.300 0.009 0.000 0.877 242 R HN 0.326 nan 8.270 nan 0.000 0.441 243 I N 0.701 121.264 120.570 -0.012 0.000 2.353 243 I HA -0.228 3.941 4.170 -0.001 0.000 0.248 243 I C 2.789 178.897 176.117 -0.015 0.000 1.119 243 I CA 0.682 61.980 61.300 -0.003 0.000 1.417 243 I CB -0.311 37.687 38.000 -0.004 0.000 1.078 243 I HN 0.179 nan 8.210 nan 0.000 0.421 244 R N 1.211 121.671 120.500 -0.067 0.000 2.094 244 R HA -0.228 4.112 4.340 -0.001 0.000 0.239 244 R C 2.242 178.442 176.300 -0.167 0.000 1.137 244 R CA 2.153 58.165 56.100 -0.147 0.000 0.943 244 R CB -0.504 29.627 30.300 -0.282 0.000 0.850 244 R HN 0.209 nan 8.270 nan 0.000 0.433 245 F N 1.150 121.107 119.950 0.011 0.000 2.187 245 F HA -0.029 4.497 4.527 -0.001 0.000 0.295 245 F C 2.337 178.155 175.800 0.029 0.000 1.091 245 F CA 1.061 59.080 58.000 0.031 0.000 1.308 245 F CB -0.629 38.386 39.000 0.024 0.000 1.030 245 F HN 0.104 nan 8.300 nan 0.000 0.487 246 N N 0.254 119.066 118.700 0.187 0.000 2.120 246 N HA -0.148 4.591 4.740 -0.001 0.000 0.188 246 N C 1.746 177.294 175.510 0.064 0.000 1.024 246 N CA 1.214 54.329 53.050 0.109 0.000 0.852 246 N CB -0.406 38.120 38.487 0.066 0.000 1.003 246 N HN 0.172 nan 8.380 nan 0.000 0.424 247 E N 0.412 120.625 120.200 0.021 0.000 2.152 247 E HA 0.032 4.381 4.350 -0.001 0.000 0.192 247 E C 1.940 178.534 176.600 -0.010 0.000 0.983 247 E CA 0.416 56.794 56.400 -0.038 0.000 0.818 247 E CB -0.246 29.399 29.700 -0.092 0.000 0.758 247 E HN 0.242 nan 8.360 nan 0.000 0.467 248 S N 1.001 116.727 115.700 0.042 0.000 2.355 248 S HA -0.183 4.286 4.470 -0.001 0.000 0.222 248 S C 1.974 176.644 174.600 0.117 0.000 1.031 248 S CA 1.380 59.630 58.200 0.083 0.000 0.993 248 S CB -0.149 63.118 63.200 0.110 0.000 0.859 248 S HN 0.387 nan 8.310 nan 0.000 0.453 249 E N 1.728 122.010 120.200 0.138 0.000 2.085 249 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 249 E C 2.021 178.706 176.600 0.141 0.000 0.994 249 E CA 1.503 57.992 56.400 0.149 0.000 0.801 249 E CB -0.154 29.631 29.700 0.141 0.000 0.743 249 E HN 0.550 nan 8.360 nan 0.000 0.453 250 K N 0.567 121.029 120.400 0.103 0.000 2.057 250 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 250 K C 2.271 178.962 176.600 0.151 0.000 1.050 250 K CA 1.351 57.701 56.287 0.106 0.000 0.935 250 K CB -0.302 32.221 32.500 0.039 0.000 0.715 250 K HN 0.203 nan 8.250 nan 0.000 0.439 251 L N 1.078 122.357 121.223 0.093 0.000 1.990 251 L HA -0.233 4.106 4.340 -0.001 0.000 0.213 251 L C 2.610 179.630 176.870 0.250 0.000 1.072 251 L CA 1.535 56.459 54.840 0.140 0.000 0.755 251 L CB -0.478 41.621 42.059 0.066 0.000 0.889 251 L HN 0.289 nan 8.230 nan 0.000 0.432 252 L N -1.153 120.179 121.223 0.181 0.000 2.046 252 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 252 L C 2.573 179.576 176.870 0.221 0.000 1.077 252 L CA 1.546 56.472 54.840 0.143 0.000 0.747 252 L CB -0.863 41.309 42.059 0.188 0.000 0.896 252 L HN 0.287 nan 8.230 nan 0.000 0.432 253 T N -1.346 113.376 114.554 0.279 0.000 2.708 253 T HA -0.254 4.095 4.350 -0.001 0.000 0.266 253 T C 1.354 176.250 174.700 0.327 0.000 1.037 253 T CA 1.563 63.842 62.100 0.299 0.000 1.146 253 T CB -0.393 68.611 68.868 0.227 0.000 0.865 253 T HN 0.499 nan 8.240 nan 0.000 0.435 254 W N 1.926 123.342 121.300 0.193 0.000 2.318 254 W HA -0.121 4.539 4.660 -0.001 0.000 0.313 254 W C 2.426 179.178 176.519 0.389 0.000 1.221 254 W CA 1.468 59.001 57.345 0.313 0.000 1.266 254 W CB -0.946 28.672 29.460 0.265 0.000 1.150 254 W HN 0.256 nan 8.180 nan 0.000 0.496 255 G N -0.224 108.762 108.800 0.311 0.000 2.491 255 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.218 255 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.218 255 G C 1.337 176.247 174.900 0.017 0.000 1.180 255 G CA 1.234 46.356 45.100 0.037 0.000 0.774 255 G HN 0.281 nan 8.290 nan 0.000 0.562 256 F N 0.471 120.481 119.950 0.100 0.000 2.325 256 F HA 0.187 4.713 4.527 -0.001 0.000 0.299 256 F C 2.616 178.368 175.800 -0.080 0.000 1.090 256 F CA 0.785 58.803 58.000 0.029 0.000 1.392 256 F CB -0.229 38.788 39.000 0.027 0.000 1.053 256 F HN 0.050 nan 8.300 nan 0.000 0.521 257 R N -0.759 119.742 120.500 0.001 0.000 2.092 257 R HA -0.129 4.211 4.340 -0.001 0.000 0.231 257 R C 1.245 177.163 176.300 -0.638 0.000 1.119 257 R CA 1.674 57.556 56.100 -0.363 0.000 0.970 257 R CB -0.215 29.752 30.300 -0.554 0.000 0.864 257 R HN 0.234 nan 8.270 nan 0.000 0.440 258 F N -1.862 117.882 119.950 -0.343 0.000 2.724 258 F HA 0.340 4.867 4.527 -0.001 0.000 0.306 258 F C -0.179 175.102 175.800 -0.865 0.000 1.100 258 F CA -0.305 57.286 58.000 -0.682 0.000 1.255 258 F CB 0.650 38.986 39.000 -1.107 0.000 1.072 258 F HN -0.188 nan 8.300 nan 0.000 0.589 259 F N 0.333 120.225 119.950 -0.096 0.000 2.593 259 F HA 0.478 5.004 4.527 -0.001 0.000 0.320 259 F C -0.172 175.610 175.800 -0.030 0.000 1.060 259 F CA -1.283 56.668 58.000 -0.082 0.000 0.940 259 F CB 1.545 40.459 39.000 -0.142 0.000 1.268 259 F HN -0.186 nan 8.300 nan 0.000 0.475 260 E N -0.529 119.777 120.200 0.177 0.000 2.369 260 E HA 0.657 5.006 4.350 -0.001 0.000 0.270 260 E C -1.702 174.951 176.600 0.088 0.000 0.909 260 E CA -1.062 55.406 56.400 0.113 0.000 0.775 260 E CB 2.219 31.954 29.700 0.057 0.000 1.270 260 E HN 0.408 nan 8.360 nan 0.000 0.445 261 T N 1.299 115.894 114.554 0.068 0.000 2.792 261 T HA 0.503 4.853 4.350 -0.001 0.000 0.280 261 T C -0.344 174.360 174.700 0.007 0.000 0.990 261 T CA -0.590 61.526 62.100 0.027 0.000 0.960 261 T CB 1.102 69.993 68.868 0.038 0.000 0.939 261 T HN 0.492 nan 8.240 nan 0.000 0.439 262 V N 0.880 120.775 119.914 -0.033 0.000 3.141 262 V HA 0.877 4.996 4.120 -0.001 0.000 0.312 262 V C -0.414 175.636 176.094 -0.073 0.000 1.157 262 V CA -1.009 61.268 62.300 -0.039 0.000 1.041 262 V CB 2.241 34.041 31.823 -0.039 0.000 1.071 262 V HN 0.725 nan 8.190 nan 0.000 0.441 263 T N 2.571 117.092 114.554 -0.055 0.000 3.241 263 T HA 0.436 4.785 4.350 -0.001 0.000 0.387 263 T C -1.866 172.809 174.700 -0.043 0.000 1.451 263 T CA -0.531 61.532 62.100 -0.061 0.000 1.363 263 T CB 1.080 69.931 68.868 -0.029 0.000 1.074 263 T HN 0.796 nan 8.240 nan 0.000 0.598 264 P HA 0.193 nan 4.420 nan 0.000 0.229 264 P C 0.031 177.361 177.300 0.049 0.000 1.160 264 P CA 0.369 63.467 63.100 -0.004 0.000 0.777 264 P CB 0.438 32.127 31.700 -0.018 0.000 0.814 265 I N 0.082 120.667 120.570 0.024 0.000 2.448 265 I HA 0.249 4.418 4.170 -0.001 0.000 0.281 265 I C 0.211 176.342 176.117 0.024 0.000 1.027 265 I CA -0.946 60.382 61.300 0.046 0.000 1.111 265 I CB 1.802 39.811 38.000 0.015 0.000 1.236 265 I HN -0.317 nan 8.210 nan 0.000 0.452 266 K N 6.307 126.727 120.400 0.034 0.000 2.219 266 K HA 0.224 4.544 4.320 -0.001 0.000 0.258 266 K C -1.610 175.003 176.600 0.022 0.000 1.008 266 K CA -1.246 55.055 56.287 0.023 0.000 0.928 266 K CB 0.490 33.005 32.500 0.026 0.000 0.983 266 K HN 0.199 nan 8.250 nan 0.000 0.484 267 P HA -0.147 nan 4.420 nan 0.000 0.221 267 P C -0.137 177.174 177.300 0.018 0.000 1.145 267 P CA 1.331 64.439 63.100 0.014 0.000 0.795 267 P CB 0.273 31.982 31.700 0.015 0.000 0.775 268 D N -2.056 118.357 120.400 0.021 0.000 2.433 268 D HA 0.194 4.833 4.640 -0.001 0.000 0.211 268 D C 0.650 176.965 176.300 0.026 0.000 1.114 268 D CA 0.007 54.020 54.000 0.021 0.000 0.837 268 D CB 0.161 40.972 40.800 0.018 0.000 0.984 268 D HN 0.030 nan 8.370 nan 0.000 0.505 269 A N 0.289 123.130 122.820 0.035 0.000 2.340 269 A HA 0.489 4.808 4.320 -0.001 0.000 0.268 269 A C 0.386 178.006 177.584 0.060 0.000 1.100 269 A CA -0.115 51.951 52.037 0.048 0.000 0.803 269 A CB 0.538 19.575 19.000 0.062 0.000 1.043 269 A HN -0.051 nan 8.150 nan 0.000 0.488 270 T N 2.329 116.916 114.554 0.055 0.000 2.743 270 T HA 0.271 4.621 4.350 -0.001 0.000 0.293 270 T C 0.552 175.311 174.700 0.098 0.000 0.945 270 T CA 0.102 62.233 62.100 0.051 0.000 1.030 270 T CB 0.241 69.112 68.868 0.006 0.000 0.912 270 T HN 0.537 nan 8.240 nan 0.000 0.483 271 F N 4.866 124.782 119.950 -0.057 0.000 2.317 271 F HA 0.484 5.010 4.527 -0.001 0.000 0.293 271 F C 0.481 176.217 175.800 -0.107 0.000 1.085 271 F CA 0.219 58.178 58.000 -0.067 0.000 1.390 271 F CB 0.346 39.297 39.000 -0.081 0.000 1.077 271 F HN 0.374 nan 8.300 nan 0.000 0.517 272 V N 0.161 119.896 119.914 -0.300 0.000 3.098 272 V HA 0.402 4.521 4.120 -0.001 0.000 0.294 272 V C -0.889 175.069 176.094 -0.226 0.000 1.351 272 V CA -0.091 61.965 62.300 -0.407 0.000 0.999 272 V CB 1.848 33.234 31.823 -0.729 0.000 1.104 272 V HN 0.344 nan 8.190 nan 0.000 0.438 273 T N 2.873 117.326 114.554 -0.169 0.000 2.929 273 T HA 0.816 5.165 4.350 -0.001 0.000 0.284 273 T C -0.792 173.847 174.700 -0.102 0.000 1.014 273 T CA -0.629 61.402 62.100 -0.114 0.000 1.051 273 T CB 1.875 70.692 68.868 -0.085 0.000 1.028 273 T HN 0.673 nan 8.240 nan 0.000 0.485 274 Q N 0.838 120.592 119.800 -0.076 0.000 2.397 274 Q HA 0.368 4.708 4.340 -0.001 0.000 0.275 274 Q C -0.421 175.539 176.000 -0.067 0.000 1.090 274 Q CA -0.865 54.908 55.803 -0.050 0.000 0.809 274 Q CB 2.893 31.619 28.738 -0.020 0.000 1.362 274 Q HN 0.938 nan 8.270 nan 0.000 0.431 275 R N 0.352 120.799 120.500 -0.087 0.000 2.698 275 R HA 0.297 4.637 4.340 -0.001 0.000 0.266 275 R C -0.612 175.600 176.300 -0.146 0.000 1.026 275 R CA -0.018 55.983 56.100 -0.165 0.000 1.102 275 R CB 0.459 30.607 30.300 -0.252 0.000 0.978 275 R HN 0.373 nan 8.270 nan 0.000 0.436 276 V N 5.148 124.942 119.914 -0.200 0.000 2.709 276 V HA 0.494 4.613 4.120 -0.001 0.000 0.308 276 V C -1.551 174.390 176.094 -0.256 0.000 1.062 276 V CA -0.960 61.262 62.300 -0.129 0.000 0.901 276 V CB 1.359 33.158 31.823 -0.040 0.000 1.003 276 V HN 0.846 nan 8.190 nan 0.000 0.425 277 W N 6.121 127.274 121.300 -0.245 0.000 2.365 277 W HA 0.684 5.344 4.660 -0.001 0.000 0.316 277 W C 0.040 176.348 176.519 -0.351 0.000 1.164 277 W CA -0.218 56.802 57.345 -0.541 0.000 1.204 277 W CB 0.740 29.637 29.460 -0.938 0.000 1.213 277 W HN 0.687 nan 8.180 nan 0.000 0.539 278 F N 0.357 120.435 119.950 0.214 0.000 3.043 278 F HA -0.153 4.374 4.527 -0.001 0.000 0.290 278 F C 0.650 176.499 175.800 0.081 0.000 0.844 278 F CA 0.300 58.385 58.000 0.143 0.000 1.184 278 F CB -1.883 37.209 39.000 0.152 0.000 1.246 278 F HN 0.386 nan 8.300 nan 0.000 0.536 279 G N 0.112 109.014 108.800 0.171 0.000 2.644 279 G HA2 0.543 4.502 3.960 -0.001 0.000 0.307 279 G HA3 0.543 4.502 3.960 -0.001 0.000 0.307 279 G C 0.288 175.227 174.900 0.065 0.000 1.250 279 G CA -0.022 45.138 45.100 0.101 0.000 0.996 279 G HN 0.117 nan 8.290 nan 0.000 0.489 280 D N -1.245 119.182 120.400 0.044 0.000 2.340 280 D HA 0.075 4.714 4.640 -0.001 0.000 0.220 280 D C 0.422 176.727 176.300 0.009 0.000 1.039 280 D CA 0.450 54.467 54.000 0.028 0.000 0.866 280 D CB 0.282 41.097 40.800 0.025 0.000 0.913 280 D HN 0.247 nan 8.370 nan 0.000 0.523 281 K N -0.669 119.731 120.400 0.000 0.000 2.435 281 K HA 0.341 4.660 4.320 -0.001 0.000 0.251 281 K C 0.422 176.995 176.600 -0.045 0.000 0.954 281 K CA -0.493 55.782 56.287 -0.021 0.000 0.820 281 K CB 2.093 34.582 32.500 -0.019 0.000 1.292 281 K HN -0.087 nan 8.250 nan 0.000 0.436 282 S N 0.130 115.789 115.700 -0.069 0.000 2.503 282 S HA 0.099 4.569 4.470 -0.001 0.000 0.217 282 S C 0.184 174.701 174.600 -0.138 0.000 0.999 282 S CA 0.032 58.160 58.200 -0.119 0.000 0.914 282 S CB 0.090 63.216 63.200 -0.124 0.000 0.782 282 S HN 0.553 nan 8.310 nan 0.000 0.520 283 E N -0.012 120.131 120.200 -0.095 0.000 2.416 283 E HA 0.635 4.984 4.350 -0.001 0.000 0.273 283 E C -1.895 174.668 176.600 -0.061 0.000 0.935 283 E CA -0.863 55.484 56.400 -0.089 0.000 0.784 283 E CB 2.494 32.145 29.700 -0.081 0.000 1.301 283 E HN 0.055 nan 8.360 nan 0.000 0.454 284 V N 1.335 121.216 119.914 -0.054 0.000 2.709 284 V HA 0.326 4.445 4.120 -0.001 0.000 0.308 284 V C -1.291 174.778 176.094 -0.042 0.000 1.062 284 V CA -0.683 61.594 62.300 -0.038 0.000 0.901 284 V CB 1.851 33.659 31.823 -0.024 0.000 1.003 284 V HN 0.644 nan 8.190 nan 0.000 0.425 285 N N 6.189 124.870 118.700 -0.033 0.000 2.470 285 N HA 0.499 5.238 4.740 -0.001 0.000 0.268 285 N C -0.966 174.529 175.510 -0.025 0.000 1.136 285 N CA -0.218 52.813 53.050 -0.032 0.000 0.961 285 N CB 0.740 39.217 38.487 -0.017 0.000 1.067 285 N HN 0.518 nan 8.380 nan 0.000 0.468 286 L N 1.208 122.409 121.223 -0.036 0.000 2.342 286 L HA 0.790 5.129 4.340 -0.001 0.000 0.271 286 L C 0.776 177.665 176.870 0.032 0.000 1.008 286 L CA -0.711 54.117 54.840 -0.021 0.000 0.818 286 L CB 1.975 43.994 42.059 -0.067 0.000 1.296 286 L HN 0.648 nan 8.230 nan 0.000 0.427 287 G N -0.023 108.805 108.800 0.046 0.000 2.664 287 G HA2 0.536 4.495 3.960 -0.001 0.000 0.303 287 G HA3 0.536 4.495 3.960 -0.001 0.000 0.303 287 G C -0.445 174.464 174.900 0.015 0.000 1.243 287 G CA 0.292 45.438 45.100 0.076 0.000 0.826 287 G HN 0.597 nan 8.290 nan 0.000 0.498 288 A N -1.660 121.158 122.820 -0.004 0.000 2.229 288 A HA 0.621 4.940 4.320 -0.001 0.000 0.211 288 A C 1.748 179.329 177.584 -0.006 0.000 1.193 288 A CA 1.484 53.509 52.037 -0.020 0.000 0.879 288 A CB -0.645 18.341 19.000 -0.023 0.000 0.911 288 A HN 2.675 nan 8.150 nan 0.000 0.492 289 G N 0.158 108.960 108.800 0.003 0.000 2.556 289 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.283 289 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.283 289 G C 0.517 175.415 174.900 -0.003 0.000 1.177 289 G CA 0.373 45.475 45.100 0.003 0.000 0.978 289 G HN 0.231 nan 8.290 nan 0.000 0.554 290 E N 1.087 121.282 120.200 -0.009 0.000 2.482 290 E HA 0.251 4.601 4.350 -0.001 0.000 0.196 290 E C 2.055 178.632 176.600 -0.039 0.000 1.047 290 E CA 1.051 57.440 56.400 -0.019 0.000 0.869 290 E CB -0.090 29.598 29.700 -0.020 0.000 0.836 290 E HN 0.966 nan 8.360 nan 0.000 0.520 291 A N 0.360 123.160 122.820 -0.034 0.000 2.708 291 A HA 0.375 4.695 4.320 -0.001 0.000 0.293 291 A C 1.536 179.107 177.584 -0.020 0.000 1.303 291 A CA 0.224 52.237 52.037 -0.040 0.000 0.949 291 A CB -0.090 18.888 19.000 -0.036 0.000 1.121 291 A HN 0.136 nan 8.150 nan 0.000 0.542 292 G N -0.619 108.167 108.800 -0.024 0.000 3.088 292 G HA2 0.250 4.209 3.960 -0.001 0.000 0.212 292 G HA3 0.250 4.209 3.960 -0.001 0.000 0.212 292 G C 0.429 175.267 174.900 -0.103 0.000 1.173 292 G CA 0.153 45.239 45.100 -0.023 0.000 0.779 292 G HN 0.394 nan 8.290 nan 0.000 0.540 293 S N -0.483 115.155 115.700 -0.104 0.000 2.565 293 S HA 0.534 5.003 4.470 -0.001 0.000 0.274 293 S C -0.315 174.170 174.600 -0.193 0.000 1.309 293 S CA -0.249 57.870 58.200 -0.134 0.000 1.043 293 S CB 1.980 65.129 63.200 -0.085 0.000 0.939 293 S HN 0.006 nan 8.310 nan 0.000 0.504 294 V N 2.876 122.652 119.914 -0.229 0.000 2.760 294 V HA 0.428 4.547 4.120 -0.001 0.000 0.309 294 V C -0.283 175.725 176.094 -0.143 0.000 1.077 294 V CA -0.765 61.373 62.300 -0.270 0.000 0.910 294 V CB 2.422 33.941 31.823 -0.507 0.000 1.008 294 V HN 0.868 nan 8.190 nan 0.000 0.424 295 T N 6.504 121.000 114.554 -0.097 0.000 2.758 295 T HA 0.723 5.073 4.350 -0.001 0.000 0.285 295 T C -0.254 174.461 174.700 0.026 0.000 0.981 295 T CA -0.119 61.960 62.100 -0.036 0.000 0.965 295 T CB 0.492 69.314 68.868 -0.077 0.000 0.927 295 T HN 0.645 nan 8.240 nan 0.000 0.448 296 I N 0.667 121.302 120.570 0.109 0.000 3.145 296 I HA 0.738 4.908 4.170 -0.001 0.000 0.313 296 I C -3.144 173.121 176.117 0.248 0.000 1.122 296 I CA -3.677 57.720 61.300 0.161 0.000 0.987 296 I CB 2.098 40.129 38.000 0.052 0.000 1.236 296 I HN 0.232 nan 8.210 nan 0.000 0.453 297 P HA 0.174 nan 4.420 nan 0.000 0.269 297 P C -0.993 176.264 177.300 -0.071 0.000 1.215 297 P CA -0.141 62.882 63.100 -0.129 0.000 0.780 297 P CB 0.408 32.019 31.700 -0.150 0.000 0.898 298 R N 1.710 122.138 120.500 -0.119 0.000 2.570 298 R HA 0.262 4.601 4.340 -0.001 0.000 0.277 298 R C 1.345 177.621 176.300 -0.039 0.000 1.039 298 R CA 1.067 57.131 56.100 -0.060 0.000 1.065 298 R CB -0.615 29.634 30.300 -0.085 0.000 0.964 298 R HN 0.888 nan 8.270 nan 0.000 0.428 299 G N 1.787 110.575 108.800 -0.019 0.000 2.148 299 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.254 299 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.254 299 G C 0.666 175.564 174.900 -0.004 0.000 0.981 299 G CA -0.011 45.083 45.100 -0.012 0.000 0.670 299 G HN 0.558 nan 8.290 nan 0.000 0.528 300 Q N -0.815 118.985 119.800 -0.001 0.000 2.360 300 Q HA 0.268 4.607 4.340 -0.001 0.000 0.202 300 Q C 2.491 178.500 176.000 0.016 0.000 0.915 300 Q CA 0.547 56.356 55.803 0.009 0.000 0.943 300 Q CB 0.060 28.806 28.738 0.013 0.000 1.064 300 Q HN 0.609 nan 8.270 nan 0.000 0.511 301 L N 2.352 123.582 121.223 0.011 0.000 2.012 301 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 301 L C 2.169 179.055 176.870 0.028 0.000 1.073 301 L CA 2.054 56.901 54.840 0.012 0.000 0.748 301 L CB -0.529 41.533 42.059 0.004 0.000 0.891 301 L HN 0.178 nan 8.230 nan 0.000 0.431 302 K N -1.186 119.229 120.400 0.025 0.000 2.360 302 K HA -0.181 4.138 4.320 -0.001 0.000 0.201 302 K C 1.183 177.806 176.600 0.039 0.000 1.046 302 K CA 2.106 58.412 56.287 0.031 0.000 0.940 302 K CB -0.696 31.819 32.500 0.024 0.000 0.748 302 K HN 0.564 nan 8.250 nan 0.000 0.465 303 N N 0.189 118.912 118.700 0.039 0.000 2.254 303 N HA 0.072 4.811 4.740 -0.001 0.000 0.190 303 N C -0.501 175.045 175.510 0.061 0.000 1.107 303 N CA -0.512 52.565 53.050 0.044 0.000 0.869 303 N CB 0.306 38.814 38.487 0.035 0.000 0.983 303 N HN 0.011 nan 8.380 nan 0.000 0.487 304 L N 1.976 123.241 121.223 0.071 0.000 2.416 304 L HA 0.120 4.460 4.340 -0.001 0.000 0.272 304 L C -0.411 176.541 176.870 0.137 0.000 1.161 304 L CA 0.353 55.256 54.840 0.105 0.000 0.845 304 L CB 0.410 42.527 42.059 0.095 0.000 1.119 304 L HN -0.084 nan 8.230 nan 0.000 0.464 305 K N 5.212 125.704 120.400 0.154 0.000 2.358 305 K HA 0.674 4.994 4.320 -0.001 0.000 0.260 305 K C -0.863 175.836 176.600 0.165 0.000 0.956 305 K CA -0.512 55.860 56.287 0.143 0.000 0.834 305 K CB 1.734 34.290 32.500 0.094 0.000 1.102 305 K HN 0.657 nan 8.250 nan 0.000 0.431 306 A N 1.740 124.668 122.820 0.182 0.000 2.312 306 A HA 0.742 5.061 4.320 -0.001 0.000 0.328 306 A C -0.123 177.550 177.584 0.148 0.000 1.158 306 A CA -0.400 51.694 52.037 0.095 0.000 0.821 306 A CB 0.730 19.824 19.000 0.157 0.000 1.170 306 A HN 0.806 nan 8.150 nan 0.000 0.490 307 S N -0.165 115.576 115.700 0.070 0.000 2.656 307 S HA 0.843 5.313 4.470 -0.001 0.000 0.273 307 S C -1.016 173.704 174.600 0.200 0.000 1.168 307 S CA -0.488 57.798 58.200 0.143 0.000 0.817 307 S CB 1.114 64.317 63.200 0.005 0.000 1.146 307 S HN 1.846 nan 8.310 nan 0.000 0.475 308 Y N -1.423 118.911 120.300 0.056 0.000 2.597 308 Y HA 0.840 5.389 4.550 -0.001 0.000 0.340 308 Y C -0.655 175.254 175.900 0.015 0.000 1.097 308 Y CA -0.635 57.491 58.100 0.043 0.000 1.037 308 Y CB 1.078 39.632 38.460 0.156 0.000 1.305 308 Y HN 1.013 nan 8.280 nan 0.000 0.463 309 T N 0.618 115.221 114.554 0.081 0.000 2.924 309 T HA 0.799 5.148 4.350 -0.001 0.000 0.291 309 T C -1.089 173.704 174.700 0.155 0.000 1.045 309 T CA -0.922 61.190 62.100 0.019 0.000 1.015 309 T CB 1.749 70.610 68.868 -0.010 0.000 1.103 309 T HN 0.759 nan 8.240 nan 0.000 0.496 310 L N 1.988 123.277 121.223 0.110 0.000 2.322 310 L HA 0.448 4.787 4.340 -0.001 0.000 0.281 310 L C 1.721 178.628 176.870 0.061 0.000 1.014 310 L CA -0.894 54.016 54.840 0.116 0.000 0.815 310 L CB 2.056 44.193 42.059 0.129 0.000 1.247 310 L HN 1.069 nan 8.230 nan 0.000 0.421 311 T N -2.375 112.211 114.554 0.053 0.000 3.085 311 T HA 0.139 4.489 4.350 -0.001 0.000 0.263 311 T C 0.430 175.146 174.700 0.027 0.000 1.127 311 T CA 0.327 62.446 62.100 0.032 0.000 1.103 311 T CB -0.041 68.843 68.868 0.027 0.000 0.921 311 T HN 0.565 nan 8.240 nan 0.000 0.510 312 E N 1.175 121.395 120.200 0.034 0.000 2.359 312 E HA 0.309 4.658 4.350 -0.001 0.000 0.266 312 E C -2.205 174.417 176.600 0.036 0.000 0.920 312 E CA -2.284 54.133 56.400 0.028 0.000 0.788 312 E CB 1.757 31.473 29.700 0.027 0.000 1.279 312 E HN -0.004 nan 8.360 nan 0.000 0.438 313 P HA -0.009 nan 4.420 nan 0.000 0.235 313 P C -0.330 177.001 177.300 0.053 0.000 1.177 313 P CA 0.834 63.952 63.100 0.030 0.000 0.785 313 P CB 0.765 32.470 31.700 0.009 0.000 0.885 314 Q N -0.205 119.629 119.800 0.056 0.000 2.377 314 Q HA 0.476 4.816 4.340 -0.001 0.000 0.279 314 Q C -0.917 175.149 176.000 0.110 0.000 1.049 314 Q CA -0.817 55.053 55.803 0.111 0.000 0.825 314 Q CB 2.118 30.890 28.738 0.056 0.000 1.401 314 Q HN 0.025 nan 8.270 nan 0.000 0.404 315 L N 1.597 122.913 121.223 0.154 0.000 2.307 315 L HA 0.634 4.974 4.340 -0.001 0.000 0.282 315 L C 0.121 177.084 176.870 0.156 0.000 1.051 315 L CA -0.517 54.392 54.840 0.115 0.000 0.804 315 L CB 1.575 43.679 42.059 0.074 0.000 1.197 315 L HN 0.757 nan 8.230 nan 0.000 0.431 316 T N -0.447 114.177 114.554 0.117 0.000 2.876 316 T HA 0.743 5.092 4.350 -0.001 0.000 0.289 316 T C -0.184 174.591 174.700 0.126 0.000 1.014 316 T CA -0.844 61.342 62.100 0.142 0.000 0.986 316 T CB 1.907 70.866 68.868 0.152 0.000 1.021 316 T HN 0.647 nan 8.240 nan 0.000 0.458 317 A N 3.749 126.659 122.820 0.149 0.000 2.425 317 A HA 0.660 4.979 4.320 -0.001 0.000 0.242 317 A C -1.928 175.724 177.584 0.113 0.000 1.077 317 A CA -1.149 50.959 52.037 0.118 0.000 0.781 317 A CB -0.631 18.446 19.000 0.128 0.000 1.020 317 A HN 0.791 nan 8.150 nan 0.000 0.494 318 P HA 0.561 nan 4.420 nan 0.000 0.279 318 P C -1.141 176.188 177.300 0.049 0.000 1.252 318 P CA -0.262 62.874 63.100 0.059 0.000 0.811 318 P CB 0.956 32.684 31.700 0.046 0.000 1.035 319 L N 0.727 121.974 121.223 0.039 0.000 2.381 319 L HA 0.544 4.883 4.340 -0.001 0.000 0.268 319 L C 0.367 177.251 176.870 0.023 0.000 0.997 319 L CA -0.870 53.988 54.840 0.030 0.000 0.818 319 L CB 2.374 44.449 42.059 0.027 0.000 1.310 319 L HN 0.336 nan 8.230 nan 0.000 0.416 320 K N 2.499 122.911 120.400 0.020 0.000 2.221 320 K HA 0.298 4.618 4.320 -0.001 0.000 0.258 320 K C -0.443 176.166 176.600 0.014 0.000 0.944 320 K CA -0.823 55.474 56.287 0.017 0.000 0.823 320 K CB 1.620 34.130 32.500 0.017 0.000 1.113 320 K HN 0.420 nan 8.250 nan 0.000 0.431 321 K N 2.293 122.700 120.400 0.013 0.000 2.473 321 K HA -0.100 4.219 4.320 -0.001 0.000 0.277 321 K C 0.556 177.163 176.600 0.011 0.000 1.052 321 K CA 1.792 58.085 56.287 0.011 0.000 1.114 321 K CB -0.173 32.334 32.500 0.011 0.000 0.869 321 K HN 0.877 nan 8.250 nan 0.000 0.481 322 G N 2.569 111.375 108.800 0.010 0.000 2.194 322 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.236 322 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.236 322 G C 0.002 174.907 174.900 0.008 0.000 0.987 322 G CA 0.260 45.365 45.100 0.008 0.000 0.635 322 G HN 0.691 nan 8.290 nan 0.000 0.520 323 Q N 0.794 120.600 119.800 0.011 0.000 2.286 323 Q HA 0.404 4.743 4.340 -0.001 0.000 0.290 323 Q C 0.306 176.314 176.000 0.012 0.000 1.049 323 Q CA -0.062 55.748 55.803 0.012 0.000 0.923 323 Q CB 0.653 29.400 28.738 0.016 0.000 1.183 323 Q HN 0.262 nan 8.270 nan 0.000 0.383 324 V N 5.726 125.647 119.914 0.012 0.000 2.461 324 V HA 0.105 4.224 4.120 -0.001 0.000 0.275 324 V C 0.685 176.791 176.094 0.019 0.000 1.047 324 V CA 0.076 62.384 62.300 0.013 0.000 0.955 324 V CB 1.152 32.981 31.823 0.009 0.000 0.988 324 V HN 0.807 nan 8.190 nan 0.000 0.471 325 V N 1.594 121.523 119.914 0.025 0.000 3.337 325 V HA 0.856 4.975 4.120 -0.001 0.000 0.307 325 V C 0.381 176.506 176.094 0.052 0.000 1.505 325 V CA 0.621 62.942 62.300 0.035 0.000 1.072 325 V CB 0.077 31.921 31.823 0.034 0.000 0.929 325 V HN 1.068 nan 8.190 nan 0.000 0.455 326 G N 0.295 109.126 108.800 0.051 0.000 2.325 326 G HA2 0.530 4.489 3.960 -0.001 0.000 0.295 326 G HA3 0.530 4.489 3.960 -0.001 0.000 0.295 326 G C -0.797 174.137 174.900 0.056 0.000 1.274 326 G CA 0.346 45.491 45.100 0.076 0.000 0.857 326 G HN 1.079 nan 8.290 nan 0.000 0.499 327 T N -1.660 112.936 114.554 0.070 0.000 2.909 327 T HA 0.716 5.065 4.350 -0.001 0.000 0.299 327 T C -0.794 173.920 174.700 0.023 0.000 1.073 327 T CA -0.616 61.500 62.100 0.028 0.000 0.999 327 T CB 1.516 70.388 68.868 0.007 0.000 1.098 327 T HN 0.662 nan 8.240 nan 0.000 0.477 328 I N 2.749 123.271 120.570 -0.079 0.000 2.385 328 I HA 0.447 4.616 4.170 -0.001 0.000 0.294 328 I C -0.363 175.546 176.117 -0.346 0.000 0.988 328 I CA -0.609 60.543 61.300 -0.246 0.000 1.265 328 I CB 1.491 39.177 38.000 -0.524 0.000 1.388 328 I HN 0.673 nan 8.210 nan 0.000 0.480 329 D N 5.761 125.943 120.400 -0.363 0.000 2.278 329 D HA 0.449 5.089 4.640 -0.001 0.000 0.245 329 D C -1.320 174.722 176.300 -0.431 0.000 1.052 329 D CA -0.245 53.589 54.000 -0.276 0.000 0.834 329 D CB 1.080 41.819 40.800 -0.101 0.000 1.194 329 D HN 0.107 nan 8.370 nan 0.000 0.481 330 F N 1.925 121.874 119.950 -0.001 0.000 2.444 330 F HA 0.408 4.934 4.527 -0.001 0.000 0.342 330 F C 0.742 176.552 175.800 0.018 0.000 1.121 330 F CA -0.722 57.282 58.000 0.006 0.000 0.997 330 F CB 1.567 40.560 39.000 -0.013 0.000 1.130 330 F HN 0.037 nan 8.300 nan 0.000 0.454 331 Q N 2.946 122.857 119.800 0.185 0.000 2.345 331 Q HA 0.678 5.017 4.340 -0.001 0.000 0.268 331 Q C -1.668 174.398 176.000 0.109 0.000 1.054 331 Q CA -1.315 54.559 55.803 0.118 0.000 0.835 331 Q CB 3.337 32.120 28.738 0.074 0.000 1.339 331 Q HN 0.518 nan 8.270 nan 0.000 0.447 332 L N 2.671 123.945 121.223 0.085 0.000 2.406 332 L HA 0.382 4.722 4.340 -0.001 0.000 0.272 332 L C -0.770 176.133 176.870 0.054 0.000 0.980 332 L CA -0.032 54.850 54.840 0.070 0.000 0.831 332 L CB 1.415 43.514 42.059 0.068 0.000 1.253 332 L HN 0.657 nan 8.230 nan 0.000 0.406 333 N N 4.433 123.161 118.700 0.046 0.000 2.707 333 N HA -0.237 4.503 4.740 -0.001 0.000 0.253 333 N C 0.999 176.530 175.510 0.035 0.000 0.998 333 N CA 1.188 54.260 53.050 0.037 0.000 0.751 333 N CB -0.774 37.732 38.487 0.032 0.000 0.920 333 N HN 1.245 nan 8.380 nan 0.000 0.539 334 G N -0.804 108.018 108.800 0.037 0.000 2.189 334 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.267 334 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.267 334 G C 0.063 174.984 174.900 0.035 0.000 0.975 334 G CA 1.001 46.120 45.100 0.032 0.000 0.644 334 G HN 0.570 nan 8.290 nan 0.000 0.537 335 K N 0.887 121.313 120.400 0.044 0.000 2.206 335 K HA 0.524 4.843 4.320 -0.001 0.000 0.264 335 K C 0.317 176.952 176.600 0.058 0.000 0.967 335 K CA -0.106 56.209 56.287 0.046 0.000 0.844 335 K CB 1.118 33.648 32.500 0.048 0.000 1.099 335 K HN 0.134 nan 8.250 nan 0.000 0.441 336 S N 5.573 121.304 115.700 0.052 0.000 2.466 336 S HA 0.062 4.532 4.470 -0.001 0.000 0.286 336 S C 1.373 176.018 174.600 0.075 0.000 1.221 336 S CA -0.661 57.578 58.200 0.064 0.000 1.091 336 S CB -0.004 63.222 63.200 0.044 0.000 0.956 336 S HN 0.604 nan 8.310 nan 0.000 0.501 337 I N 1.176 121.807 120.570 0.102 0.000 3.462 337 I HA 0.458 4.627 4.170 -0.001 0.000 0.290 337 I C 0.388 176.558 176.117 0.089 0.000 1.236 337 I CA 0.264 61.617 61.300 0.089 0.000 1.418 337 I CB -0.263 37.788 38.000 0.086 0.000 1.102 337 I HN 0.500 nan 8.210 nan 0.000 0.441 338 E N 0.932 121.224 120.200 0.155 0.000 2.392 338 E HA 0.498 4.847 4.350 -0.001 0.000 0.279 338 E C -1.403 175.324 176.600 0.211 0.000 0.964 338 E CA -0.605 55.896 56.400 0.168 0.000 0.777 338 E CB 2.443 32.235 29.700 0.152 0.000 1.249 338 E HN 0.215 nan 8.360 nan 0.000 0.449 339 Q N 1.966 121.841 119.800 0.125 0.000 2.331 339 Q HA 0.584 4.923 4.340 -0.001 0.000 0.272 339 Q C -0.895 175.140 176.000 0.058 0.000 1.062 339 Q CA -1.168 54.674 55.803 0.066 0.000 0.806 339 Q CB 2.534 31.280 28.738 0.014 0.000 1.312 339 Q HN 0.133 nan 8.270 nan 0.000 0.431 340 R N 1.067 121.586 120.500 0.032 0.000 2.837 340 R HA 0.580 4.919 4.340 -0.001 0.000 0.271 340 R C -2.762 173.532 176.300 -0.010 0.000 0.993 340 R CA -2.578 53.539 56.100 0.028 0.000 0.931 340 R CB 0.880 31.229 30.300 0.082 0.000 1.206 340 R HN 0.416 nan 8.270 nan 0.000 0.474 341 P HA 0.039 nan 4.420 nan 0.000 0.268 341 P C -0.393 176.898 177.300 -0.014 0.000 1.204 341 P CA -0.397 62.699 63.100 -0.006 0.000 0.768 341 P CB 0.425 32.122 31.700 -0.005 0.000 0.842 342 L N 5.713 126.935 121.223 -0.002 0.000 2.278 342 L HA 0.390 4.729 4.340 -0.001 0.000 0.287 342 L C -0.148 176.726 176.870 0.006 0.000 1.072 342 L CA -0.088 54.753 54.840 0.002 0.000 0.819 342 L CB -0.643 41.434 42.059 0.030 0.000 1.176 342 L HN 0.273 nan 8.230 nan 0.000 0.435 343 I N 2.505 123.076 120.570 0.002 0.000 2.846 343 I HA 0.589 4.758 4.170 -0.001 0.000 0.307 343 I C -0.703 175.417 176.117 0.005 0.000 1.053 343 I CA -1.214 60.089 61.300 0.005 0.000 1.050 343 I CB 1.979 39.981 38.000 0.003 0.000 1.239 343 I HN 0.141 nan 8.210 nan 0.000 0.439 344 V N 4.911 124.829 119.914 0.006 0.000 2.555 344 V HA 0.082 4.201 4.120 -0.001 0.000 0.286 344 V C 1.068 177.166 176.094 0.006 0.000 1.044 344 V CA -0.135 62.168 62.300 0.005 0.000 1.026 344 V CB 1.175 33.003 31.823 0.008 0.000 0.981 344 V HN 0.742 nan 8.190 nan 0.000 0.480 345 M N 3.744 123.346 119.600 0.004 0.000 2.441 345 M HA 0.265 4.744 4.480 -0.001 0.000 0.244 345 M C 0.537 176.840 176.300 0.006 0.000 1.122 345 M CA 0.480 55.784 55.300 0.007 0.000 1.041 345 M CB -0.584 32.021 32.600 0.009 0.000 1.438 345 M HN 0.906 nan 8.290 nan 0.000 0.484 346 E N 0.667 120.870 120.200 0.004 0.000 2.407 346 E HA 0.279 4.628 4.350 -0.001 0.000 0.279 346 E C -1.041 175.563 176.600 0.006 0.000 1.012 346 E CA -1.000 55.403 56.400 0.005 0.000 0.800 346 E CB 0.647 30.347 29.700 0.001 0.000 1.276 346 E HN 0.108 nan 8.360 nan 0.000 0.452 347 N N 0.981 119.686 118.700 0.008 0.000 2.454 347 N HA 0.086 4.825 4.740 -0.001 0.000 0.260 347 N C -0.604 174.913 175.510 0.011 0.000 1.218 347 N CA -0.152 52.905 53.050 0.011 0.000 0.904 347 N CB 1.107 39.601 38.487 0.012 0.000 1.065 347 N HN 0.296 nan 8.380 nan 0.000 0.462 348 V N 1.294 121.217 119.914 0.016 0.000 2.443 348 V HA 0.201 4.320 4.120 -0.001 0.000 0.293 348 V C -0.176 175.936 176.094 0.029 0.000 1.021 348 V CA -0.823 61.489 62.300 0.019 0.000 0.848 348 V CB 1.194 33.027 31.823 0.018 0.000 0.998 348 V HN 0.608 nan 8.190 nan 0.000 0.424 349 E N 2.099 122.317 120.200 0.029 0.000 2.349 349 E HA 0.367 4.717 4.350 -0.001 0.000 0.262 349 E C 0.014 176.644 176.600 0.051 0.000 1.088 349 E CA -0.558 55.863 56.400 0.035 0.000 0.899 349 E CB 0.672 30.388 29.700 0.028 0.000 1.044 349 E HN 0.748 nan 8.360 nan 0.000 0.420 350 E N 0.775 121.009 120.200 0.056 0.000 2.608 350 E HA 0.041 4.391 4.350 -0.001 0.000 0.259 350 E C 0.007 176.647 176.600 0.067 0.000 0.951 350 E CA 0.326 56.770 56.400 0.073 0.000 0.945 350 E CB 0.254 29.989 29.700 0.057 0.000 0.916 350 E HN 0.546 nan 8.360 nan 0.000 0.477 351 G N 3.094 111.949 108.800 0.092 0.000 2.391 351 G HA2 0.386 4.346 3.960 -0.001 0.000 0.234 351 G HA3 0.386 4.346 3.960 -0.001 0.000 0.234 351 G C 0.222 175.153 174.900 0.051 0.000 1.284 351 G CA 0.010 45.157 45.100 0.078 0.000 0.873 351 G HN 0.657 nan 8.290 nan 0.000 0.549 352 G N 0.000 108.823 108.800 0.038 0.000 5.446 352 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 352 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 352 G CA 0.000 45.115 45.100 0.025 0.000 0.502 352 G HN 0.000 nan 8.290 nan 0.000 0.925