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 1w9y_1_A DATA FIRST_RESID 2 DATA SEQUENCE ENFPIISLDK VNGVERAATX EXIKDACENW GFFELVNHGI PREVXDTVEK DATA SEQUENCE XTKGHYKKCX EQRFKELVAS KALEGVQAEV TDXDWESTFF LKHLPISNIS DATA SEQUENCE EVPDLDEEYR EVXRDFAKRL EKLAEELLDL LCENLGLEKG YLKNAFYGSK DATA SEQUENCE GPNFGTKVSN YPPCPKPDLI KGLRAHTDAG GIILLFQDDK VSGLQLLKDG DATA SEQUENCE QWIDVPPXRH SIVVNLGDQL EVITNGKYKS VXHRVIAQKD GARXSLASFY DATA SEQUENCE NPGSDAVIYP APALVXXXXX XXXQVYPKFV FDDYXKLYAG LKFQAKEPRF DATA SEQUENCE EAXKAXE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.810 176.600 0.349 0.000 1.382 2 E CA 0.000 56.556 56.400 0.259 0.000 0.976 2 E CB 0.000 29.854 29.700 0.257 0.000 0.812 3 N N 0.377 119.290 118.700 0.356 0.000 4.065 3 N HA -0.222 4.516 4.740 -0.002 0.000 0.309 3 N C -1.081 174.390 175.510 -0.065 0.000 2.189 3 N CA 0.764 53.938 53.050 0.208 0.000 2.863 3 N CB -0.461 38.082 38.487 0.093 0.000 0.362 3 N HN 0.252 nan 8.380 nan 0.000 0.685 4 F N 5.024 124.758 119.950 -0.361 0.000 2.578 4 F HA 0.251 4.777 4.527 -0.002 0.000 0.376 4 F C -1.329 174.088 175.800 -0.638 0.000 1.085 4 F CA -1.303 56.163 58.000 -0.891 0.000 1.260 4 F CB 0.558 39.342 39.000 -0.360 0.000 1.095 4 F HN 0.326 nan 8.300 nan 0.000 0.573 5 P HA 0.148 nan 4.420 nan 0.000 0.275 5 P C -0.656 176.412 177.300 -0.387 0.000 1.276 5 P CA 0.371 63.041 63.100 -0.716 0.000 0.782 5 P CB 0.428 31.669 31.700 -0.764 0.000 0.851 6 I N 5.232 125.726 120.570 -0.127 0.000 2.377 6 I HA 0.423 4.591 4.170 -0.002 0.000 0.293 6 I C 0.513 176.611 176.117 -0.031 0.000 0.987 6 I CA -0.894 60.422 61.300 0.027 0.000 1.185 6 I CB 1.390 39.438 38.000 0.080 0.000 1.341 6 I HN 0.169 nan 8.210 nan 0.000 0.455 7 I N 4.308 124.880 120.570 0.003 0.000 2.582 7 I HA 0.218 4.386 4.170 -0.002 0.000 0.292 7 I C -0.111 176.000 176.117 -0.010 0.000 1.066 7 I CA -0.545 60.723 61.300 -0.054 0.000 1.053 7 I CB 2.275 40.171 38.000 -0.173 0.000 1.241 7 I HN 0.412 nan 8.210 nan 0.000 0.421 8 S N 5.447 121.124 115.700 -0.038 0.000 2.404 8 S HA 0.355 4.824 4.470 -0.002 0.000 0.309 8 S C 1.046 175.618 174.600 -0.046 0.000 1.076 8 S CA -0.564 57.617 58.200 -0.032 0.000 1.095 8 S CB 0.436 63.612 63.200 -0.039 0.000 0.972 8 S HN 0.645 nan 8.310 nan 0.000 0.484 9 L N 3.694 124.901 121.223 -0.026 0.000 2.042 9 L HA -0.128 4.211 4.340 -0.002 0.000 0.210 9 L C 2.440 179.284 176.870 -0.044 0.000 1.076 9 L CA 1.998 56.821 54.840 -0.029 0.000 0.749 9 L CB -0.416 41.654 42.059 0.018 0.000 0.893 9 L HN 0.793 nan 8.230 nan 0.000 0.432 10 D N -0.148 120.224 120.400 -0.046 0.000 2.354 10 D HA -0.263 4.375 4.640 -0.002 0.000 0.216 10 D C 1.503 177.775 176.300 -0.047 0.000 0.970 10 D CA 1.087 55.059 54.000 -0.048 0.000 0.905 10 D CB -0.222 40.546 40.800 -0.053 0.000 0.903 10 D HN 0.353 nan 8.370 nan 0.000 0.508 11 K N 0.357 120.727 120.400 -0.051 0.000 2.525 11 K HA 0.004 4.323 4.320 -0.002 0.000 0.192 11 K C 1.848 178.416 176.600 -0.053 0.000 1.029 11 K CA 0.529 56.786 56.287 -0.050 0.000 1.029 11 K CB 0.351 32.819 32.500 -0.054 0.000 0.814 11 K HN 0.220 nan 8.250 nan 0.000 0.503 12 V N -1.248 118.632 119.914 -0.056 0.000 3.630 12 V HA 0.040 4.159 4.120 -0.002 0.000 0.273 12 V C 0.420 176.486 176.094 -0.047 0.000 1.248 12 V CA 0.621 62.886 62.300 -0.057 0.000 1.170 12 V CB -0.351 31.433 31.823 -0.065 0.000 0.899 12 V HN 0.208 nan 8.190 nan 0.000 0.457 13 N N 1.036 119.710 118.700 -0.043 0.000 2.177 13 N HA 0.336 5.075 4.740 -0.002 0.000 0.218 13 N C 0.632 176.121 175.510 -0.034 0.000 1.182 13 N CA 0.804 53.832 53.050 -0.037 0.000 0.882 13 N CB 1.553 40.019 38.487 -0.036 0.000 1.052 13 N HN 0.628 nan 8.380 nan 0.000 0.519 14 G N -0.151 108.627 108.800 -0.035 0.000 3.211 14 G HA2 0.381 4.340 3.960 -0.002 0.000 0.262 14 G HA3 0.381 4.340 3.960 -0.002 0.000 0.262 14 G C 0.967 175.848 174.900 -0.031 0.000 1.352 14 G CA -0.183 44.898 45.100 -0.032 0.000 1.004 14 G HN -0.076 nan 8.290 nan 0.000 0.559 15 V N -2.130 117.767 119.914 -0.028 0.000 2.626 15 V HA -0.018 4.101 4.120 -0.002 0.000 0.252 15 V C 1.831 177.907 176.094 -0.030 0.000 1.067 15 V CA 2.355 64.639 62.300 -0.027 0.000 1.081 15 V CB -0.764 31.045 31.823 -0.023 0.000 0.686 15 V HN 0.694 nan 8.190 nan 0.000 0.468 16 E N 0.394 120.574 120.200 -0.033 0.000 2.482 16 E HA -0.075 4.274 4.350 -0.002 0.000 0.196 16 E C 2.152 178.725 176.600 -0.045 0.000 1.047 16 E CA 0.323 56.701 56.400 -0.038 0.000 0.869 16 E CB -0.191 29.485 29.700 -0.039 0.000 0.836 16 E HN 0.643 nan 8.360 nan 0.000 0.520 17 R N 1.435 121.907 120.500 -0.045 0.000 2.134 17 R HA -0.296 4.042 4.340 -0.002 0.000 0.248 17 R C 2.222 178.489 176.300 -0.054 0.000 1.143 17 R CA 1.806 57.875 56.100 -0.052 0.000 0.957 17 R CB -0.323 29.950 30.300 -0.046 0.000 0.867 17 R HN 0.191 nan 8.270 nan 0.000 0.441 18 A N 0.353 123.146 122.820 -0.045 0.000 1.884 18 A HA -0.237 4.082 4.320 -0.002 0.000 0.219 18 A C 2.395 179.949 177.584 -0.049 0.000 1.197 18 A CA 2.299 54.310 52.037 -0.043 0.000 0.637 18 A CB -1.068 17.912 19.000 -0.034 0.000 0.827 18 A HN 0.622 nan 8.150 nan 0.000 0.450 19 A N -1.558 121.232 122.820 -0.049 0.000 1.929 19 A HA 0.164 4.483 4.320 -0.002 0.000 0.216 19 A C 1.687 179.226 177.584 -0.075 0.000 1.176 19 A CA 1.558 53.563 52.037 -0.054 0.000 0.628 19 A CB -0.979 17.993 19.000 -0.046 0.000 0.816 19 A HN 0.452 nan 8.150 nan 0.000 0.444 25 K N 1.765 122.057 120.400 -0.180 0.000 2.009 25 K HA -0.287 4.032 4.320 -0.002 0.000 0.210 25 K C 1.603 178.144 176.600 -0.099 0.000 1.049 25 K CA 2.851 59.076 56.287 -0.104 0.000 0.929 25 K CB -0.098 32.387 32.500 -0.025 0.000 0.714 25 K HN 0.341 nan 8.250 nan 0.000 0.440 26 D N -0.314 120.049 120.400 -0.062 0.000 2.117 26 D HA -0.140 4.499 4.640 -0.002 0.000 0.197 26 D C 1.682 178.027 176.300 0.075 0.000 0.987 26 D CA 1.571 55.581 54.000 0.016 0.000 0.829 26 D CB -0.079 40.736 40.800 0.024 0.000 0.961 26 D HN 0.342 nan 8.370 nan 0.000 0.460 27 A N -0.386 122.415 122.820 -0.031 0.000 1.902 27 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 27 A C 2.583 180.210 177.584 0.072 0.000 1.181 27 A CA 1.433 53.487 52.037 0.029 0.000 0.623 27 A CB -1.037 17.893 19.000 -0.118 0.000 0.818 27 A HN 0.517 nan 8.150 nan 0.000 0.443 28 C N -0.472 118.734 119.300 -0.158 0.000 2.425 28 C HA -0.075 4.384 4.460 -0.002 0.000 0.277 28 C C 2.624 177.398 174.990 -0.360 0.000 1.280 28 C CA 1.304 60.047 59.018 -0.459 0.000 1.744 28 C CB -1.168 25.841 27.740 -1.218 0.000 1.989 28 C HN 0.717 nan 8.230 nan 0.000 0.491 29 E N 0.333 120.442 120.200 -0.151 0.000 2.190 29 E HA -0.012 4.337 4.350 -0.002 0.000 0.191 29 E C 1.070 177.715 176.600 0.076 0.000 0.978 29 E CA 0.600 57.039 56.400 0.066 0.000 0.839 29 E CB -0.083 29.695 29.700 0.129 0.000 0.787 29 E HN 0.646 nan 8.360 nan 0.000 0.473 30 N N -1.076 117.681 118.700 0.096 0.000 2.187 30 N HA 0.057 4.796 4.740 -0.002 0.000 0.212 30 N C 0.107 175.528 175.510 -0.149 0.000 1.152 30 N CA 0.213 53.258 53.050 -0.008 0.000 0.872 30 N CB 0.505 38.976 38.487 -0.027 0.000 1.025 30 N HN 0.233 nan 8.380 nan 0.000 0.514 31 W N -0.368 120.952 121.300 0.034 0.000 3.377 31 W HA 0.295 4.953 4.660 -0.003 0.000 0.207 31 W C 1.470 178.114 176.519 0.209 0.000 1.070 31 W CA 0.370 57.770 57.345 0.092 0.000 1.436 31 W CB 0.040 29.509 29.460 0.015 0.000 0.721 31 W HN 0.058 nan 8.180 nan 0.000 0.816 32 G N 0.320 109.332 108.800 0.352 0.000 2.189 32 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.267 32 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.267 32 G C -0.215 174.780 174.900 0.158 0.000 0.975 32 G CA 0.657 45.903 45.100 0.243 0.000 0.644 32 G HN 0.146 nan 8.290 nan 0.000 0.537 33 F N -0.564 119.474 119.950 0.146 0.000 2.629 33 F HA 0.814 5.340 4.527 -0.002 0.000 0.316 33 F C -0.184 175.567 175.800 -0.082 0.000 1.081 33 F CA -1.037 56.987 58.000 0.040 0.000 0.954 33 F CB 2.030 41.194 39.000 0.273 0.000 1.337 33 F HN 0.396 nan 8.300 nan 0.000 0.474 34 F N -0.505 119.466 119.950 0.035 0.000 2.704 34 F HA 0.467 4.994 4.527 -0.001 0.000 0.312 34 F C -1.514 174.325 175.800 0.066 0.000 1.108 34 F CA -1.137 56.723 58.000 -0.233 0.000 1.005 34 F CB 1.062 39.900 39.000 -0.269 0.000 1.277 34 F HN 0.483 nan 8.300 nan 0.000 0.445 35 E N 2.899 123.340 120.200 0.401 0.000 2.197 35 E HA 0.604 4.953 4.350 -0.002 0.000 0.281 35 E C -1.809 174.993 176.600 0.337 0.000 0.995 35 E CA -0.841 55.792 56.400 0.389 0.000 0.808 35 E CB 1.285 31.260 29.700 0.458 0.000 1.093 35 E HN 0.695 nan 8.360 nan 0.000 0.394 36 L N 4.960 126.366 121.223 0.306 0.000 2.325 36 L HA 0.503 4.842 4.340 -0.002 0.000 0.278 36 L C -0.874 176.201 176.870 0.342 0.000 1.023 36 L CA -0.732 54.294 54.840 0.310 0.000 0.811 36 L CB 1.707 43.962 42.059 0.326 0.000 1.249 36 L HN 0.465 nan 8.230 nan 0.000 0.431 37 V N 0.109 120.151 119.914 0.213 0.000 3.049 37 V HA 0.592 4.711 4.120 -0.002 0.000 0.309 37 V C -0.287 175.731 176.094 -0.127 0.000 1.148 37 V CA -1.212 61.122 62.300 0.057 0.000 0.990 37 V CB 1.961 33.815 31.823 0.051 0.000 1.039 37 V HN 0.716 nan 8.190 nan 0.000 0.430 38 N N 1.486 119.967 118.700 -0.365 0.000 2.740 38 N HA -0.217 4.522 4.740 -0.002 0.000 0.248 38 N C 0.519 175.893 175.510 -0.226 0.000 1.062 38 N CA 1.452 54.328 53.050 -0.290 0.000 0.704 38 N CB -1.231 37.176 38.487 -0.134 0.000 0.968 38 N HN 1.264 nan 8.380 nan 0.000 0.547 39 H N -2.604 116.468 119.070 0.003 0.000 2.539 39 H HA 0.417 4.972 4.556 -0.002 0.000 0.267 39 H C 1.726 177.035 175.328 -0.033 0.000 0.982 39 H CA 0.790 56.834 56.048 -0.007 0.000 1.146 39 H CB 0.136 29.904 29.762 0.010 0.000 1.382 39 H HN 0.393 nan 8.280 nan 0.000 0.577 40 G N 0.414 109.240 108.800 0.044 0.000 2.232 40 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.226 40 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.226 40 G C 0.140 175.092 174.900 0.088 0.000 0.996 40 G CA 0.005 45.135 45.100 0.050 0.000 0.626 40 G HN 0.378 nan 8.290 nan 0.000 0.509 41 I N 3.123 123.844 120.570 0.251 0.000 2.322 41 I HA 0.269 4.438 4.170 -0.002 0.000 0.292 41 I C -1.853 174.336 176.117 0.119 0.000 1.060 41 I CA -1.927 59.461 61.300 0.147 0.000 1.309 41 I CB 1.033 39.082 38.000 0.082 0.000 1.415 41 I HN -0.114 nan 8.210 nan 0.000 0.492 42 P HA -0.014 nan 4.420 nan 0.000 0.260 42 P C 0.466 177.763 177.300 -0.005 0.000 1.172 42 P CA 0.144 63.248 63.100 0.006 0.000 0.760 42 P CB 0.376 32.083 31.700 0.013 0.000 0.773 43 R N 2.055 122.497 120.500 -0.096 0.000 2.261 43 R HA -0.213 4.126 4.340 -0.002 0.000 0.236 43 R C 1.629 177.881 176.300 -0.080 0.000 1.141 43 R CA 1.092 57.054 56.100 -0.231 0.000 1.001 43 R CB -0.112 29.892 30.300 -0.493 0.000 0.866 43 R HN 0.497 nan 8.270 nan 0.000 0.468 44 E N 0.583 120.764 120.200 -0.032 0.000 2.028 44 E HA -0.062 4.286 4.350 -0.002 0.000 0.191 44 E C 0.642 177.266 176.600 0.040 0.000 0.988 44 E CA 0.652 57.058 56.400 0.011 0.000 0.799 44 E CB -0.045 29.660 29.700 0.008 0.000 0.755 44 E HN -0.051 nan 8.360 nan 0.000 0.447 48 T N 0.399 115.004 114.554 0.085 0.000 2.821 48 T HA -0.074 4.275 4.350 -0.002 0.000 0.267 48 T C 1.984 176.733 174.700 0.081 0.000 1.046 48 T CA 1.206 63.350 62.100 0.073 0.000 1.139 48 T CB -0.122 68.784 68.868 0.063 0.000 0.871 48 T HN -0.028 nan 8.240 nan 0.000 0.454 49 V N 1.353 121.285 119.914 0.030 0.000 2.427 49 V HA -0.143 3.976 4.120 -0.002 0.000 0.248 49 V C 2.518 178.683 176.094 0.118 0.000 1.051 49 V CA 1.687 63.989 62.300 0.005 0.000 1.048 49 V CB -0.488 31.108 31.823 -0.379 0.000 0.666 49 V HN 0.544 nan 8.190 nan 0.000 0.456 50 E N 0.136 120.421 120.200 0.143 0.000 2.072 50 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 50 E C 1.586 178.214 176.600 0.046 0.000 0.985 50 E CA 0.657 57.111 56.400 0.090 0.000 0.801 50 E CB 0.119 29.881 29.700 0.104 0.000 0.750 50 E HN 0.406 nan 8.360 nan 0.000 0.452 54 K N 1.484 121.902 120.400 0.031 0.000 2.209 54 K HA 0.034 4.352 4.320 -0.002 0.000 0.204 54 K C 2.267 178.926 176.600 0.099 0.000 1.048 54 K CA 1.463 57.788 56.287 0.064 0.000 0.940 54 K CB -0.256 32.249 32.500 0.009 0.000 0.729 54 K HN 0.405 nan 8.250 nan 0.000 0.451 55 G N 0.436 109.248 108.800 0.020 0.000 2.394 55 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.214 55 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.214 55 G C 1.292 176.211 174.900 0.032 0.000 1.176 55 G CA 0.777 45.879 45.100 0.002 0.000 0.786 55 G HN 0.438 nan 8.290 nan 0.000 0.533 56 H N -1.180 117.806 119.070 -0.139 0.000 2.319 56 H HA -0.200 4.354 4.556 -0.002 0.000 0.299 56 H C 2.194 177.538 175.328 0.027 0.000 1.092 56 H CA 1.451 57.431 56.048 -0.114 0.000 1.302 56 H CB -0.196 29.443 29.762 -0.206 0.000 1.373 56 H HN 0.415 nan 8.280 nan 0.000 0.497 57 Y N 1.664 121.892 120.300 -0.120 0.000 2.097 57 Y HA -0.279 4.270 4.550 -0.002 0.000 0.282 57 Y C 2.834 178.710 175.900 -0.040 0.000 1.152 57 Y CA 2.181 60.203 58.100 -0.130 0.000 1.136 57 Y CB -0.194 38.232 38.460 -0.057 0.000 0.975 57 Y HN 0.095 nan 8.280 nan 0.000 0.498 58 K N 0.602 120.925 120.400 -0.128 0.000 2.103 58 K HA -0.249 4.070 4.320 -0.002 0.000 0.207 58 K C 2.276 178.791 176.600 -0.141 0.000 1.048 58 K CA 1.704 57.875 56.287 -0.194 0.000 0.930 58 K CB -0.193 32.281 32.500 -0.044 0.000 0.716 58 K HN 0.305 nan 8.250 nan 0.000 0.444 59 K N 0.320 120.681 120.400 -0.065 0.000 2.057 59 K HA -0.069 4.250 4.320 -0.002 0.000 0.206 59 K C 0.732 177.304 176.600 -0.047 0.000 1.050 59 K CA 0.834 57.106 56.287 -0.025 0.000 0.935 59 K CB -0.002 32.518 32.500 0.034 0.000 0.715 59 K HN 0.219 nan 8.250 nan 0.000 0.439 63 Q N 2.416 122.211 119.800 -0.009 0.000 2.167 63 Q HA -0.003 4.336 4.340 -0.002 0.000 0.202 63 Q C 1.922 177.909 176.000 -0.021 0.000 0.970 63 Q CA 1.929 57.727 55.803 -0.009 0.000 0.855 63 Q CB -0.014 28.716 28.738 -0.014 0.000 0.911 63 Q HN 0.163 nan 8.270 nan 0.000 0.438 64 R N -1.208 119.269 120.500 -0.039 0.000 2.092 64 R HA -0.108 4.231 4.340 -0.002 0.000 0.231 64 R C 1.889 178.162 176.300 -0.045 0.000 1.119 64 R CA 1.273 57.337 56.100 -0.060 0.000 0.970 64 R CB -0.403 29.837 30.300 -0.101 0.000 0.864 64 R HN 0.375 nan 8.270 nan 0.000 0.440 65 F N 1.555 121.405 119.950 -0.166 0.000 2.206 65 F HA -0.036 4.490 4.527 -0.002 0.000 0.298 65 F C 1.802 177.544 175.800 -0.096 0.000 1.090 65 F CA 1.391 59.300 58.000 -0.152 0.000 1.323 65 F CB 0.019 38.934 39.000 -0.142 0.000 1.028 65 F HN -0.104 nan 8.300 nan 0.000 0.492 66 K N 0.305 120.672 120.400 -0.055 0.000 2.032 66 K HA -0.220 4.099 4.320 -0.002 0.000 0.209 66 K C 1.966 178.456 176.600 -0.183 0.000 1.048 66 K CA 2.166 58.380 56.287 -0.120 0.000 0.927 66 K CB -0.324 32.157 32.500 -0.032 0.000 0.712 66 K HN 0.403 nan 8.250 nan 0.000 0.441 67 E N 0.779 120.898 120.200 -0.136 0.000 2.077 67 E HA -0.213 4.135 4.350 -0.002 0.000 0.193 67 E C 2.067 178.562 176.600 -0.175 0.000 0.989 67 E CA 0.897 57.221 56.400 -0.126 0.000 0.800 67 E CB -0.177 29.471 29.700 -0.086 0.000 0.746 67 E HN 0.118 nan 8.360 nan 0.000 0.452 68 L N 1.191 122.275 121.223 -0.232 0.000 2.012 68 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 68 L C 2.287 178.966 176.870 -0.320 0.000 1.073 68 L CA 1.530 56.213 54.840 -0.262 0.000 0.748 68 L CB -0.454 41.430 42.059 -0.291 0.000 0.891 68 L HN -0.053 nan 8.230 nan 0.000 0.431 69 V N 0.177 119.793 119.914 -0.496 0.000 2.287 69 V HA -0.330 3.788 4.120 -0.002 0.000 0.248 69 V C 2.814 178.772 176.094 -0.227 0.000 1.053 69 V CA 1.831 63.882 62.300 -0.414 0.000 1.027 69 V CB -1.530 29.999 31.823 -0.490 0.000 0.646 69 V HN 0.646 nan 8.190 nan 0.000 0.447 70 A N 0.794 123.498 122.820 -0.192 0.000 1.877 70 A HA -0.219 4.100 4.320 -0.002 0.000 0.216 70 A C 2.558 180.081 177.584 -0.102 0.000 1.186 70 A CA 2.472 54.435 52.037 -0.123 0.000 0.620 70 A CB -0.844 18.095 19.000 -0.102 0.000 0.822 70 A HN 0.694 nan 8.150 nan 0.000 0.443 71 S N -0.194 115.441 115.700 -0.109 0.000 2.356 71 S HA -0.170 4.299 4.470 -0.002 0.000 0.223 71 S C 1.905 176.458 174.600 -0.078 0.000 1.032 71 S CA 1.365 59.514 58.200 -0.084 0.000 1.005 71 S CB -0.320 62.830 63.200 -0.083 0.000 0.867 71 S HN 0.425 nan 8.310 nan 0.000 0.449 72 K N 2.042 122.384 120.400 -0.096 0.000 2.097 72 K HA 0.161 4.479 4.320 -0.002 0.000 0.206 72 K C 2.523 179.085 176.600 -0.065 0.000 1.049 72 K CA 1.298 57.538 56.287 -0.079 0.000 0.933 72 K CB -1.129 31.316 32.500 -0.092 0.000 0.717 72 K HN 0.510 nan 8.250 nan 0.000 0.442 73 A N 1.281 124.057 122.820 -0.074 0.000 1.940 73 A HA -0.165 4.154 4.320 -0.002 0.000 0.219 73 A C 2.218 179.775 177.584 -0.045 0.000 1.176 73 A CA 1.177 53.179 52.037 -0.057 0.000 0.631 73 A CB -0.571 18.391 19.000 -0.063 0.000 0.814 73 A HN 0.189 nan 8.150 nan 0.000 0.446 74 L N 0.317 121.512 121.223 -0.047 0.000 2.081 74 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 74 L C 1.788 178.640 176.870 -0.031 0.000 1.080 74 L CA 2.214 57.031 54.840 -0.037 0.000 0.754 74 L CB -0.402 41.634 42.059 -0.039 0.000 0.893 74 L HN 0.560 nan 8.230 nan 0.000 0.433 75 E N -1.104 119.076 120.200 -0.033 0.000 2.403 75 E HA 0.234 4.582 4.350 -0.002 0.000 0.188 75 E C 1.133 177.718 176.600 -0.024 0.000 1.056 75 E CA 0.466 56.850 56.400 -0.027 0.000 0.892 75 E CB -0.163 29.521 29.700 -0.027 0.000 1.049 75 E HN 0.460 nan 8.360 nan 0.000 0.465 76 G N 1.239 110.024 108.800 -0.025 0.000 2.225 76 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.267 76 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.267 76 G C 0.207 175.095 174.900 -0.021 0.000 1.024 76 G CA 0.364 45.451 45.100 -0.021 0.000 0.784 76 G HN 0.229 nan 8.290 nan 0.000 0.507 77 V N -0.443 119.456 119.914 -0.026 0.000 2.769 77 V HA 0.648 4.767 4.120 -0.002 0.000 0.312 77 V C 0.292 176.368 176.094 -0.030 0.000 1.058 77 V CA -0.790 61.495 62.300 -0.024 0.000 0.952 77 V CB 1.974 33.781 31.823 -0.026 0.000 1.019 77 V HN 0.363 nan 8.190 nan 0.000 0.445 78 Q N 2.710 122.498 119.800 -0.020 0.000 2.368 78 Q HA 0.611 4.950 4.340 -0.002 0.000 0.256 78 Q C -0.283 175.709 176.000 -0.014 0.000 0.980 78 Q CA -0.219 55.574 55.803 -0.017 0.000 0.887 78 Q CB 1.184 29.923 28.738 0.000 0.000 1.221 78 Q HN 0.925 nan 8.270 nan 0.000 0.458 79 A N 4.743 127.535 122.820 -0.047 0.000 2.409 79 A HA 0.426 4.745 4.320 -0.002 0.000 0.267 79 A C -0.283 177.342 177.584 0.068 0.000 1.127 79 A CA -0.306 51.702 52.037 -0.048 0.000 0.795 79 A CB 0.256 19.133 19.000 -0.205 0.000 1.061 79 A HN 0.717 nan 8.150 nan 0.000 0.502 80 E N 1.728 122.008 120.200 0.133 0.000 2.232 80 E HA 0.300 4.649 4.350 -0.002 0.000 0.264 80 E C 1.085 177.870 176.600 0.308 0.000 0.973 80 E CA -0.789 55.734 56.400 0.204 0.000 0.849 80 E CB 1.437 31.207 29.700 0.117 0.000 1.198 80 E HN 0.270 nan 8.360 nan 0.000 0.407 81 V N 0.680 120.727 119.914 0.222 0.000 2.594 81 V HA -0.202 3.917 4.120 -0.002 0.000 0.253 81 V C 2.086 178.283 176.094 0.172 0.000 1.069 81 V CA 2.340 64.701 62.300 0.101 0.000 1.082 81 V CB -1.086 30.715 31.823 -0.037 0.000 0.680 81 V HN 0.756 nan 8.190 nan 0.000 0.469 82 T N -3.202 111.448 114.554 0.159 0.000 3.160 82 T HA -0.002 4.347 4.350 -0.002 0.000 0.257 82 T C 0.539 175.312 174.700 0.122 0.000 1.147 82 T CA 0.219 62.416 62.100 0.163 0.000 1.064 82 T CB -0.252 68.685 68.868 0.115 0.000 0.949 82 T HN 0.410 nan 8.240 nan 0.000 0.526 86 W N 1.942 123.310 121.300 0.113 0.000 3.256 86 W HA 0.188 4.847 4.660 -0.002 0.000 0.269 86 W C 1.136 177.807 176.519 0.253 0.000 1.310 86 W CA -0.419 57.033 57.345 0.177 0.000 1.673 86 W CB 0.431 29.989 29.460 0.163 0.000 1.115 86 W HN 0.279 nan 8.180 nan 0.000 0.686 87 E N 1.583 121.988 120.200 0.343 0.000 2.259 87 E HA 0.200 4.549 4.350 -0.002 0.000 0.281 87 E C -0.810 175.943 176.600 0.254 0.000 1.027 87 E CA 0.162 56.732 56.400 0.283 0.000 0.838 87 E CB 1.575 31.399 29.700 0.206 0.000 1.066 87 E HN -0.171 nan 8.360 nan 0.000 0.401 88 S N 3.035 118.891 115.700 0.260 0.000 2.668 88 S HA 0.497 4.965 4.470 -0.002 0.000 0.277 88 S C -1.434 173.290 174.600 0.206 0.000 1.170 88 S CA -0.483 57.868 58.200 0.251 0.000 0.994 88 S CB 1.108 64.515 63.200 0.345 0.000 1.051 88 S HN 0.422 nan 8.310 nan 0.000 0.484 89 T N 5.045 119.723 114.554 0.207 0.000 2.916 89 T HA 0.730 5.079 4.350 -0.002 0.000 0.298 89 T C -1.193 173.660 174.700 0.254 0.000 1.031 89 T CA -0.538 61.633 62.100 0.119 0.000 0.993 89 T CB 0.886 69.782 68.868 0.045 0.000 1.045 89 T HN 0.604 nan 8.240 nan 0.000 0.454 90 F N 0.350 120.328 119.950 0.045 0.000 2.613 90 F HA 0.876 5.402 4.527 -0.002 0.000 0.310 90 F C -1.855 173.975 175.800 0.050 0.000 1.085 90 F CA -1.809 56.289 58.000 0.163 0.000 0.945 90 F CB 0.988 40.100 39.000 0.186 0.000 1.298 90 F HN 0.436 nan 8.300 nan 0.000 0.455 91 F N 1.692 121.753 119.950 0.185 0.000 2.483 91 F HA 0.762 5.288 4.527 -0.002 0.000 0.329 91 F C -0.470 175.401 175.800 0.117 0.000 1.064 91 F CA -1.119 56.915 58.000 0.056 0.000 0.986 91 F CB 1.981 40.999 39.000 0.030 0.000 1.218 91 F HN 0.328 nan 8.300 nan 0.000 0.484 92 L N 2.722 124.033 121.223 0.146 0.000 2.406 92 L HA 0.429 4.767 4.340 -0.002 0.000 0.272 92 L C -0.581 176.131 176.870 -0.264 0.000 0.980 92 L CA -1.031 53.817 54.840 0.012 0.000 0.831 92 L CB 1.728 43.797 42.059 0.016 0.000 1.253 92 L HN 0.408 nan 8.230 nan 0.000 0.406 93 K N 2.151 122.467 120.400 -0.141 0.000 2.172 93 K HA 0.323 4.642 4.320 -0.002 0.000 0.276 93 K C 0.082 176.598 176.600 -0.140 0.000 1.013 93 K CA -0.332 55.859 56.287 -0.161 0.000 0.913 93 K CB 1.191 33.681 32.500 -0.017 0.000 1.055 93 K HN 0.523 nan 8.250 nan 0.000 0.461 94 H N 1.329 120.458 119.070 0.098 0.000 2.426 94 H HA 0.210 4.764 4.556 -0.002 0.000 0.286 94 H C -0.158 175.270 175.328 0.167 0.000 0.990 94 H CA 0.199 56.343 56.048 0.159 0.000 1.237 94 H CB 0.551 30.478 29.762 0.274 0.000 1.466 94 H HN 0.188 nan 8.280 nan 0.000 0.525 95 L N 2.101 123.503 121.223 0.299 0.000 2.370 95 L HA 0.327 4.665 4.340 -0.002 0.000 0.266 95 L C -1.719 175.198 176.870 0.079 0.000 1.002 95 L CA -1.879 53.063 54.840 0.171 0.000 0.818 95 L CB 2.443 44.601 42.059 0.165 0.000 1.325 95 L HN -0.103 nan 8.230 nan 0.000 0.418 96 P HA 0.092 nan 4.420 nan 0.000 0.241 96 P C -0.024 177.306 177.300 0.050 0.000 1.191 96 P CA 0.918 64.026 63.100 0.014 0.000 0.771 96 P CB 0.771 32.447 31.700 -0.039 0.000 0.929 97 I N -0.214 120.393 120.570 0.060 0.000 2.468 97 I HA 0.155 4.324 4.170 -0.002 0.000 0.284 97 I C 0.155 176.322 176.117 0.084 0.000 1.038 97 I CA -0.882 60.458 61.300 0.066 0.000 1.083 97 I CB 2.120 40.147 38.000 0.044 0.000 1.223 97 I HN -0.243 nan 8.210 nan 0.000 0.443 98 S N 5.168 120.934 115.700 0.111 0.000 2.429 98 S HA 0.075 4.543 4.470 -0.002 0.000 0.292 98 S C 1.096 175.756 174.600 0.100 0.000 1.183 98 S CA -0.413 57.869 58.200 0.136 0.000 1.088 98 S CB -0.261 63.041 63.200 0.170 0.000 1.018 98 S HN 0.797 nan 8.310 nan 0.000 0.511 99 N N 5.265 124.016 118.700 0.086 0.000 2.370 99 N HA 0.068 4.806 4.740 -0.002 0.000 0.198 99 N C 1.269 176.830 175.510 0.085 0.000 1.156 99 N CA -0.169 52.925 53.050 0.073 0.000 0.839 99 N CB -0.068 38.456 38.487 0.062 0.000 0.989 99 N HN 0.617 nan 8.380 nan 0.000 0.468 100 I N 1.386 122.021 120.570 0.108 0.000 2.315 100 I HA -0.283 3.885 4.170 -0.002 0.000 0.251 100 I C 2.096 178.256 176.117 0.072 0.000 1.125 100 I CA 1.318 62.684 61.300 0.109 0.000 1.392 100 I CB -0.319 37.765 38.000 0.141 0.000 1.065 100 I HN 0.368 nan 8.210 nan 0.000 0.424 101 S N -0.162 115.577 115.700 0.065 0.000 2.561 101 S HA -0.051 4.418 4.470 -0.002 0.000 0.225 101 S C 1.228 175.852 174.600 0.040 0.000 0.977 101 S CA 0.499 58.728 58.200 0.048 0.000 0.926 101 S CB -0.264 62.964 63.200 0.047 0.000 0.769 101 S HN 0.580 nan 8.310 nan 0.000 0.533 102 E N 0.542 120.769 120.200 0.046 0.000 2.630 102 E HA 0.248 4.597 4.350 -0.002 0.000 0.218 102 E C -0.847 175.777 176.600 0.039 0.000 0.977 102 E CA -0.218 56.205 56.400 0.038 0.000 1.038 102 E CB 1.028 30.751 29.700 0.038 0.000 1.051 102 E HN 0.241 nan 8.360 nan 0.000 0.487 103 V N 3.665 123.607 119.914 0.047 0.000 2.555 103 V HA 0.120 4.239 4.120 -0.002 0.000 0.286 103 V C -1.981 174.114 176.094 0.003 0.000 1.044 103 V CA -1.540 60.789 62.300 0.048 0.000 1.026 103 V CB 0.403 32.278 31.823 0.087 0.000 0.981 103 V HN 0.010 nan 8.190 nan 0.000 0.480 104 P HA 0.017 nan 4.420 nan 0.000 0.269 104 P C 0.053 177.312 177.300 -0.070 0.000 1.211 104 P CA -0.024 63.062 63.100 -0.023 0.000 0.781 104 P CB 0.183 31.881 31.700 -0.004 0.000 0.877 105 D N -0.081 120.285 120.400 -0.057 0.000 2.781 105 D HA -0.198 4.441 4.640 -0.002 0.000 0.221 105 D C -0.469 175.690 176.300 -0.235 0.000 1.224 105 D CA 1.192 55.139 54.000 -0.087 0.000 0.625 105 D CB -0.939 39.848 40.800 -0.021 0.000 0.987 105 D HN 0.260 nan 8.370 nan 0.000 0.402 106 L N 0.410 121.530 121.223 -0.173 0.000 2.362 106 L HA 0.323 4.662 4.340 -0.002 0.000 0.271 106 L C 0.675 177.534 176.870 -0.018 0.000 1.002 106 L CA -1.082 53.668 54.840 -0.149 0.000 0.818 106 L CB 1.942 43.981 42.059 -0.033 0.000 1.298 106 L HN -0.235 nan 8.230 nan 0.000 0.420 107 D N 1.510 121.935 120.400 0.041 0.000 2.399 107 D HA -0.014 4.625 4.640 -0.002 0.000 0.241 107 D C 0.817 177.178 176.300 0.102 0.000 1.133 107 D CA -0.071 53.966 54.000 0.062 0.000 0.890 107 D CB 1.627 42.467 40.800 0.066 0.000 1.201 107 D HN 0.491 nan 8.370 nan 0.000 0.432 108 E N 1.347 121.585 120.200 0.064 0.000 2.150 108 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 108 E C 1.685 178.331 176.600 0.076 0.000 0.985 108 E CA 0.820 57.255 56.400 0.058 0.000 0.814 108 E CB 0.147 29.871 29.700 0.040 0.000 0.752 108 E HN 0.674 nan 8.360 nan 0.000 0.466 109 E N -0.980 119.274 120.200 0.091 0.000 2.204 109 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 109 E C 1.967 178.664 176.600 0.162 0.000 0.989 109 E CA 0.862 57.323 56.400 0.101 0.000 0.824 109 E CB -0.531 29.221 29.700 0.086 0.000 0.756 109 E HN 0.199 nan 8.360 nan 0.000 0.477 110 Y N 1.987 122.301 120.300 0.023 0.000 2.243 110 Y HA 0.091 4.639 4.550 -0.002 0.000 0.293 110 Y C 1.985 177.921 175.900 0.059 0.000 1.124 110 Y CA 1.076 59.198 58.100 0.036 0.000 1.159 110 Y CB 0.019 38.487 38.460 0.013 0.000 1.008 110 Y HN -0.143 nan 8.280 nan 0.000 0.527 111 R N 0.495 120.992 120.500 -0.005 0.000 2.120 111 R HA -0.157 4.182 4.340 -0.002 0.000 0.234 111 R C 2.195 178.481 176.300 -0.022 0.000 1.123 111 R CA 1.682 57.743 56.100 -0.065 0.000 0.975 111 R CB -0.391 29.913 30.300 0.006 0.000 0.866 111 R HN 0.635 nan 8.270 nan 0.000 0.446 112 E N 0.595 120.806 120.200 0.019 0.000 2.158 112 E HA -0.023 4.325 4.350 -0.002 0.000 0.191 112 E C 0.710 177.332 176.600 0.037 0.000 0.982 112 E CA 0.426 56.847 56.400 0.034 0.000 0.823 112 E CB -0.046 29.681 29.700 0.045 0.000 0.766 112 E HN -0.038 nan 8.360 nan 0.000 0.468 116 D N 0.464 120.897 120.400 0.055 0.000 2.123 116 D HA -0.111 4.527 4.640 -0.002 0.000 0.200 116 D C 1.548 177.901 176.300 0.089 0.000 0.976 116 D CA 1.032 55.069 54.000 0.062 0.000 0.831 116 D CB 0.044 40.888 40.800 0.072 0.000 0.974 116 D HN 0.102 nan 8.370 nan 0.000 0.469 117 F N 1.070 120.993 119.950 -0.045 0.000 2.171 117 F HA -0.004 4.522 4.527 -0.002 0.000 0.300 117 F C 2.175 177.942 175.800 -0.055 0.000 1.090 117 F CA 1.425 59.396 58.000 -0.047 0.000 1.293 117 F CB -0.608 38.375 39.000 -0.029 0.000 1.013 117 F HN 0.061 nan 8.300 nan 0.000 0.486 118 A N -0.067 122.721 122.820 -0.053 0.000 1.972 118 A HA -0.191 4.127 4.320 -0.002 0.000 0.219 118 A C 2.259 179.797 177.584 -0.076 0.000 1.169 118 A CA 1.747 53.607 52.037 -0.294 0.000 0.635 118 A CB -0.563 17.819 19.000 -1.031 0.000 0.810 118 A HN 0.445 nan 8.150 nan 0.000 0.446 119 K N -0.706 119.648 120.400 -0.076 0.000 2.076 119 K HA -0.045 4.274 4.320 -0.002 0.000 0.204 119 K C 2.266 178.805 176.600 -0.101 0.000 1.051 119 K CA 1.167 57.420 56.287 -0.056 0.000 0.949 119 K CB -0.143 32.342 32.500 -0.026 0.000 0.726 119 K HN 0.383 nan 8.250 nan 0.000 0.443 120 R N 0.857 121.281 120.500 -0.126 0.000 2.081 120 R HA -0.046 4.293 4.340 -0.002 0.000 0.235 120 R C 2.299 178.458 176.300 -0.235 0.000 1.131 120 R CA 1.062 57.064 56.100 -0.163 0.000 0.960 120 R CB -0.334 29.867 30.300 -0.164 0.000 0.856 120 R HN 0.123 nan 8.270 nan 0.000 0.436 121 L N 0.455 121.496 121.223 -0.303 0.000 2.141 121 L HA -0.127 4.212 4.340 -0.002 0.000 0.209 121 L C 2.615 179.312 176.870 -0.288 0.000 1.094 121 L CA 1.138 55.825 54.840 -0.256 0.000 0.763 121 L CB -0.386 41.599 42.059 -0.123 0.000 0.908 121 L HN 0.301 nan 8.230 nan 0.000 0.437 122 E N 0.910 120.880 120.200 -0.382 0.000 2.106 122 E HA -0.283 4.066 4.350 -0.002 0.000 0.192 122 E C 2.201 178.567 176.600 -0.390 0.000 0.984 122 E CA 1.239 57.267 56.400 -0.619 0.000 0.806 122 E CB 0.126 29.578 29.700 -0.413 0.000 0.750 122 E HN 0.346 nan 8.360 nan 0.000 0.458 123 K N 0.412 120.660 120.400 -0.253 0.000 2.057 123 K HA -0.167 4.151 4.320 -0.002 0.000 0.206 123 K C 2.330 178.808 176.600 -0.203 0.000 1.050 123 K CA 1.088 57.261 56.287 -0.190 0.000 0.935 123 K CB -0.172 32.250 32.500 -0.129 0.000 0.715 123 K HN 0.160 nan 8.250 nan 0.000 0.439 124 L N 1.151 122.250 121.223 -0.206 0.000 2.093 124 L HA -0.027 4.312 4.340 -0.002 0.000 0.208 124 L C 2.187 178.926 176.870 -0.219 0.000 1.085 124 L CA 1.999 56.735 54.840 -0.173 0.000 0.755 124 L CB -0.726 41.236 42.059 -0.162 0.000 0.904 124 L HN 0.239 nan 8.230 nan 0.000 0.435 125 A N -0.635 121.986 122.820 -0.332 0.000 1.902 125 A HA -0.198 4.120 4.320 -0.002 0.000 0.217 125 A C 2.141 179.404 177.584 -0.536 0.000 1.181 125 A CA 1.806 53.560 52.037 -0.470 0.000 0.623 125 A CB -0.558 18.003 19.000 -0.733 0.000 0.818 125 A HN 0.638 nan 8.150 nan 0.000 0.443 126 E N -0.792 119.116 120.200 -0.487 0.000 2.216 126 E HA -0.127 4.221 4.350 -0.002 0.000 0.192 126 E C 1.942 178.403 176.600 -0.231 0.000 0.988 126 E CA 0.791 56.965 56.400 -0.377 0.000 0.834 126 E CB -0.051 29.483 29.700 -0.277 0.000 0.772 126 E HN 0.822 nan 8.360 nan 0.000 0.479 127 E N 1.259 121.347 120.200 -0.187 0.000 2.046 127 E HA -0.145 4.204 4.350 -0.002 0.000 0.190 127 E C 2.127 178.661 176.600 -0.109 0.000 0.982 127 E CA 0.488 56.813 56.400 -0.124 0.000 0.800 127 E CB 0.084 29.726 29.700 -0.096 0.000 0.756 127 E HN 0.189 nan 8.360 nan 0.000 0.449 128 L N 0.827 121.983 121.223 -0.111 0.000 2.042 128 L HA -0.214 4.124 4.340 -0.002 0.000 0.210 128 L C 2.648 179.469 176.870 -0.083 0.000 1.076 128 L CA 0.889 55.694 54.840 -0.058 0.000 0.749 128 L CB -0.439 41.612 42.059 -0.012 0.000 0.893 128 L HN 0.260 nan 8.230 nan 0.000 0.432 129 L N -0.563 120.561 121.223 -0.165 0.000 2.046 129 L HA -0.241 4.098 4.340 -0.002 0.000 0.208 129 L C 2.310 179.113 176.870 -0.111 0.000 1.077 129 L CA 1.197 55.931 54.840 -0.178 0.000 0.747 129 L CB -0.631 41.244 42.059 -0.308 0.000 0.896 129 L HN 0.326 nan 8.230 nan 0.000 0.432 130 D N 0.113 120.449 120.400 -0.107 0.000 2.117 130 D HA -0.134 4.504 4.640 -0.002 0.000 0.198 130 D C 2.390 178.658 176.300 -0.053 0.000 0.982 130 D CA 1.128 55.086 54.000 -0.071 0.000 0.828 130 D CB -0.053 40.705 40.800 -0.070 0.000 0.967 130 D HN 0.285 nan 8.370 nan 0.000 0.464 131 L N 0.179 121.368 121.223 -0.057 0.000 2.191 131 L HA -0.167 4.172 4.340 -0.002 0.000 0.212 131 L C 2.311 179.164 176.870 -0.029 0.000 1.103 131 L CA 0.274 55.083 54.840 -0.052 0.000 0.769 131 L CB -0.191 41.826 42.059 -0.070 0.000 0.908 131 L HN 0.046 nan 8.230 nan 0.000 0.438 132 L N -0.910 120.309 121.223 -0.006 0.000 2.072 132 L HA -0.165 4.174 4.340 -0.002 0.000 0.205 132 L C 2.608 179.502 176.870 0.040 0.000 1.079 132 L CA 1.452 56.332 54.840 0.067 0.000 0.752 132 L CB -0.718 41.402 42.059 0.103 0.000 0.906 132 L HN 0.288 nan 8.230 nan 0.000 0.436 133 C N -0.900 118.391 119.300 -0.016 0.000 2.413 133 C HA -0.200 4.259 4.460 -0.002 0.000 0.277 133 C C 2.742 177.700 174.990 -0.054 0.000 1.228 133 C CA 0.928 59.915 59.018 -0.052 0.000 1.731 133 C CB -0.728 26.992 27.740 -0.034 0.000 2.042 133 C HN 0.591 nan 8.230 nan 0.000 0.468 134 E N 1.007 121.185 120.200 -0.037 0.000 2.070 134 E HA -0.235 4.113 4.350 -0.002 0.000 0.197 134 E C 1.712 178.295 176.600 -0.028 0.000 1.004 134 E CA 1.399 57.777 56.400 -0.036 0.000 0.805 134 E CB -0.169 29.510 29.700 -0.035 0.000 0.744 134 E HN 0.563 nan 8.360 nan 0.000 0.451 135 N N 0.194 118.890 118.700 -0.007 0.000 2.381 135 N HA -0.120 4.619 4.740 -0.002 0.000 0.182 135 N C 1.486 177.007 175.510 0.018 0.000 1.025 135 N CA 0.538 53.599 53.050 0.019 0.000 0.888 135 N CB -0.055 38.469 38.487 0.062 0.000 0.965 135 N HN 0.167 nan 8.380 nan 0.000 0.438 136 L N -0.256 120.953 121.223 -0.022 0.000 2.446 136 L HA 0.224 4.563 4.340 -0.002 0.000 0.219 136 L C 1.154 177.945 176.870 -0.131 0.000 1.116 136 L CA 0.638 55.408 54.840 -0.116 0.000 0.844 136 L CB -0.535 41.400 42.059 -0.206 0.000 0.970 136 L HN 0.302 nan 8.230 nan 0.000 0.457 137 G N -0.552 108.189 108.800 -0.099 0.000 2.142 137 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.225 137 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.225 137 G C 0.143 174.968 174.900 -0.126 0.000 1.015 137 G CA 0.314 45.358 45.100 -0.095 0.000 0.716 137 G HN 0.254 nan 8.290 nan 0.000 0.508 138 L N -0.350 120.780 121.223 -0.155 0.000 2.332 138 L HA 0.638 4.977 4.340 -0.002 0.000 0.269 138 L C 0.919 177.741 176.870 -0.079 0.000 1.016 138 L CA -1.084 53.637 54.840 -0.197 0.000 0.809 138 L CB 1.311 43.136 42.059 -0.390 0.000 1.280 138 L HN 0.316 nan 8.230 nan 0.000 0.447 139 E N 1.444 121.636 120.200 -0.013 0.000 2.408 139 E HA 0.019 4.367 4.350 -0.002 0.000 0.259 139 E C -0.379 176.250 176.600 0.048 0.000 1.110 139 E CA -0.486 55.934 56.400 0.033 0.000 0.929 139 E CB 0.865 30.608 29.700 0.073 0.000 0.971 139 E HN 0.364 nan 8.360 nan 0.000 0.438 140 K N 1.762 122.174 120.400 0.021 0.000 2.451 140 K HA 0.061 4.380 4.320 -0.002 0.000 0.280 140 K C 0.475 177.087 176.600 0.020 0.000 1.020 140 K CA 0.935 57.227 56.287 0.008 0.000 1.008 140 K CB 0.076 32.570 32.500 -0.010 0.000 0.917 140 K HN 0.752 nan 8.250 nan 0.000 0.478 141 G N 3.433 112.239 108.800 0.009 0.000 2.162 141 G HA2 -0.360 3.598 3.960 -0.002 0.000 0.260 141 G HA3 -0.360 3.598 3.960 -0.002 0.000 0.260 141 G C 0.406 175.320 174.900 0.022 0.000 0.976 141 G CA 0.618 45.717 45.100 -0.002 0.000 0.655 141 G HN 0.877 nan 8.290 nan 0.000 0.533 142 Y N 0.753 121.018 120.300 -0.058 0.000 2.070 142 Y HA -0.058 4.491 4.550 -0.002 0.000 0.280 142 Y C 2.730 178.593 175.900 -0.061 0.000 1.148 142 Y CA 2.442 60.513 58.100 -0.049 0.000 1.125 142 Y CB -0.332 38.095 38.460 -0.055 0.000 0.975 142 Y HN 0.286 nan 8.280 nan 0.000 0.492 143 L N 0.530 121.856 121.223 0.172 0.000 2.012 143 L HA -0.265 4.074 4.340 -0.002 0.000 0.210 143 L C 2.637 179.388 176.870 -0.198 0.000 1.073 143 L CA 2.067 56.887 54.840 -0.033 0.000 0.748 143 L CB -0.716 41.248 42.059 -0.158 0.000 0.891 143 L HN 0.223 nan 8.230 nan 0.000 0.431 144 K N 0.592 120.905 120.400 -0.144 0.000 2.103 144 K HA -0.265 4.054 4.320 -0.002 0.000 0.207 144 K C 1.900 178.557 176.600 0.094 0.000 1.048 144 K CA 2.057 58.324 56.287 -0.034 0.000 0.930 144 K CB -0.090 32.407 32.500 -0.006 0.000 0.716 144 K HN 0.224 nan 8.250 nan 0.000 0.444 145 N N 0.364 119.069 118.700 0.008 0.000 2.135 145 N HA -0.115 4.624 4.740 -0.002 0.000 0.186 145 N C 1.632 177.155 175.510 0.023 0.000 1.027 145 N CA 1.737 54.788 53.050 0.002 0.000 0.849 145 N CB -0.277 38.136 38.487 -0.123 0.000 1.002 145 N HN 0.265 nan 8.380 nan 0.000 0.425 146 A N -0.274 122.491 122.820 -0.091 0.000 1.917 146 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 146 A C 1.815 179.506 177.584 0.177 0.000 1.182 146 A CA 1.295 53.302 52.037 -0.051 0.000 0.633 146 A CB -1.127 17.811 19.000 -0.103 0.000 0.819 146 A HN 0.407 nan 8.150 nan 0.000 0.448 147 F N -2.190 117.723 119.950 -0.062 0.000 2.502 147 F HA 0.016 4.542 4.527 -0.002 0.000 0.298 147 F C 1.912 177.672 175.800 -0.067 0.000 1.111 147 F CA 0.006 57.959 58.000 -0.077 0.000 1.445 147 F CB -0.971 38.015 39.000 -0.023 0.000 1.081 147 F HN 0.413 nan 8.300 nan 0.000 0.558 148 Y N 0.385 120.750 120.300 0.109 0.000 2.224 148 Y HA 0.021 4.570 4.550 -0.002 0.000 0.289 148 Y C 2.203 178.115 175.900 0.019 0.000 1.146 148 Y CA 1.282 59.410 58.100 0.047 0.000 1.182 148 Y CB -0.537 37.939 38.460 0.027 0.000 0.983 148 Y HN 0.184 nan 8.280 nan 0.000 0.524 149 G N -0.489 108.404 108.800 0.155 0.000 2.677 149 G HA2 -0.480 3.479 3.960 -0.002 0.000 0.321 149 G HA3 -0.480 3.479 3.960 -0.002 0.000 0.321 149 G C 1.228 176.238 174.900 0.183 0.000 1.181 149 G CA 1.953 47.114 45.100 0.102 0.000 0.965 149 G HN 0.866 nan 8.290 nan 0.000 0.548 150 S N -2.030 113.749 115.700 0.132 0.000 3.019 150 S HA 0.304 4.772 4.470 -0.002 0.000 0.258 150 S C 1.590 176.297 174.600 0.179 0.000 1.082 150 S CA 1.049 59.355 58.200 0.177 0.000 0.836 150 S CB 0.322 63.581 63.200 0.097 0.000 0.834 150 S HN 0.473 nan 8.310 nan 0.000 0.457 151 K N 2.055 122.466 120.400 0.018 0.000 2.379 151 K HA 0.461 4.780 4.320 -0.002 0.000 0.194 151 K C 1.107 177.537 176.600 -0.283 0.000 1.031 151 K CA 0.839 57.105 56.287 -0.036 0.000 1.037 151 K CB 0.272 32.754 32.500 -0.029 0.000 0.824 151 K HN 0.688 nan 8.250 nan 0.000 0.516 152 G N 2.237 110.652 108.800 -0.642 0.000 2.479 152 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.686 152 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.686 152 G C -3.114 171.472 174.900 -0.523 0.000 1.295 152 G CA -1.052 43.360 45.100 -1.147 0.000 0.922 152 G HN -0.142 nan 8.290 nan 0.000 0.582 153 P HA 0.235 nan 4.420 nan 0.000 0.274 153 P C -0.715 176.447 177.300 -0.230 0.000 1.237 153 P CA -0.474 62.438 63.100 -0.314 0.000 0.793 153 P CB 0.647 32.089 31.700 -0.430 0.000 0.977 154 N N 1.609 120.209 118.700 -0.166 0.000 2.469 154 N HA 0.217 4.956 4.740 -0.002 0.000 0.239 154 N C -0.944 174.605 175.510 0.066 0.000 1.053 154 N CA 0.001 53.036 53.050 -0.026 0.000 0.937 154 N CB -0.105 38.401 38.487 0.032 0.000 1.163 154 N HN 0.370 nan 8.380 nan 0.000 0.509 155 F N 1.455 121.375 119.950 -0.050 0.000 2.444 155 F HA 0.693 5.219 4.527 -0.002 0.000 0.342 155 F C 0.290 176.175 175.800 0.142 0.000 1.121 155 F CA -0.623 57.430 58.000 0.088 0.000 0.997 155 F CB 1.239 40.329 39.000 0.150 0.000 1.130 155 F HN 0.382 nan 8.300 nan 0.000 0.454 156 G N 2.529 111.141 108.800 -0.312 0.000 2.684 156 G HA2 0.565 4.524 3.960 -0.002 0.000 0.290 156 G HA3 0.565 4.524 3.960 -0.002 0.000 0.290 156 G C -1.784 172.918 174.900 -0.329 0.000 1.425 156 G CA -0.824 44.042 45.100 -0.390 0.000 0.822 156 G HN 0.556 nan 8.290 nan 0.000 0.482 157 T N 0.554 114.945 114.554 -0.272 0.000 2.848 157 T HA 0.470 4.819 4.350 -0.002 0.000 0.285 157 T C -0.407 174.205 174.700 -0.147 0.000 0.995 157 T CA -0.582 61.458 62.100 -0.099 0.000 0.970 157 T CB 1.738 70.631 68.868 0.042 0.000 0.976 157 T HN 0.528 nan 8.240 nan 0.000 0.441 158 K N 2.978 123.254 120.400 -0.207 0.000 2.211 158 K HA 0.578 4.897 4.320 -0.002 0.000 0.275 158 K C -1.141 175.165 176.600 -0.489 0.000 1.024 158 K CA -0.552 55.329 56.287 -0.677 0.000 0.887 158 K CB 0.723 32.887 32.500 -0.560 0.000 1.084 158 K HN 0.342 nan 8.250 nan 0.000 0.463 159 V N 3.656 123.155 119.914 -0.691 0.000 2.334 159 V HA 0.268 4.386 4.120 -0.002 0.000 0.281 159 V C -0.676 175.138 176.094 -0.467 0.000 1.016 159 V CA -0.673 61.269 62.300 -0.595 0.000 0.832 159 V CB 1.278 32.529 31.823 -0.953 0.000 0.999 159 V HN 0.780 nan 8.190 nan 0.000 0.439 160 S N 4.562 120.131 115.700 -0.218 0.000 2.532 160 S HA 0.626 5.094 4.470 -0.002 0.000 0.301 160 S C -0.609 173.927 174.600 -0.105 0.000 1.083 160 S CA -0.880 57.288 58.200 -0.054 0.000 1.025 160 S CB 1.612 64.872 63.200 0.100 0.000 1.056 160 S HN 0.739 nan 8.310 nan 0.000 0.494 161 N N 1.357 119.969 118.700 -0.147 0.000 2.310 161 N HA 0.526 5.265 4.740 -0.002 0.000 0.292 161 N C -1.835 173.492 175.510 -0.305 0.000 1.049 161 N CA -0.360 52.328 53.050 -0.604 0.000 0.849 161 N CB 2.267 40.075 38.487 -1.131 0.000 1.532 161 N HN 0.745 nan 8.380 nan 0.000 0.479 162 Y N -0.684 119.484 120.300 -0.220 0.000 2.609 162 Y HA 0.674 5.223 4.550 -0.002 0.000 0.336 162 Y C -2.900 172.979 175.900 -0.036 0.000 1.129 162 Y CA -1.887 56.185 58.100 -0.047 0.000 1.040 162 Y CB 0.703 39.143 38.460 -0.035 0.000 1.310 162 Y HN 0.278 nan 8.280 nan 0.000 0.460 163 P HA 0.408 nan 4.420 nan 0.000 0.284 163 P C -2.786 174.584 177.300 0.117 0.000 1.292 163 P CA -1.766 61.372 63.100 0.062 0.000 0.800 163 P CB 1.278 33.021 31.700 0.073 0.000 1.188 164 P HA 0.084 nan 4.420 nan 0.000 0.278 164 P C -0.199 177.124 177.300 0.038 0.000 1.258 164 P CA -0.385 62.743 63.100 0.046 0.000 0.811 164 P CB 0.535 32.232 31.700 -0.004 0.000 1.063 165 C N 4.197 123.508 119.300 0.017 0.000 2.633 165 C HA 0.100 4.558 4.460 -0.002 0.000 0.415 165 C C -0.205 174.787 174.990 0.003 0.000 1.393 165 C CA -1.200 57.820 59.018 0.004 0.000 1.700 165 C CB -0.895 26.830 27.740 -0.026 0.000 2.541 165 C HN 0.498 nan 8.230 nan 0.000 0.603 166 P HA -0.128 nan 4.420 nan 0.000 0.217 166 P C -0.142 177.158 177.300 -0.000 0.000 1.148 166 P CA 1.549 64.657 63.100 0.012 0.000 0.828 166 P CB 0.131 31.846 31.700 0.024 0.000 0.783 167 K N -1.481 118.915 120.400 -0.007 0.000 2.587 167 K HA 0.243 4.561 4.320 -0.002 0.000 0.256 167 K C -2.611 173.976 176.600 -0.023 0.000 0.974 167 K CA -1.590 54.689 56.287 -0.013 0.000 0.855 167 K CB 2.066 34.561 32.500 -0.008 0.000 1.292 167 K HN -0.384 nan 8.250 nan 0.000 0.444 168 P HA -0.220 nan 4.420 nan 0.000 0.218 168 P C 0.558 177.831 177.300 -0.045 0.000 1.152 168 P CA 1.570 64.643 63.100 -0.045 0.000 0.857 168 P CB 0.197 31.870 31.700 -0.044 0.000 0.787 169 D N -1.030 119.352 120.400 -0.030 0.000 2.265 169 D HA -0.143 4.496 4.640 -0.002 0.000 0.208 169 D C 1.629 177.915 176.300 -0.023 0.000 0.977 169 D CA 0.742 54.728 54.000 -0.024 0.000 0.871 169 D CB -0.638 40.154 40.800 -0.013 0.000 0.925 169 D HN 0.098 nan 8.370 nan 0.000 0.485 170 L N 0.091 121.299 121.223 -0.024 0.000 2.201 170 L HA -0.052 4.287 4.340 -0.002 0.000 0.212 170 L C 1.281 178.132 176.870 -0.031 0.000 1.105 170 L CA 0.276 55.103 54.840 -0.021 0.000 0.775 170 L CB -0.235 41.815 42.059 -0.016 0.000 0.913 170 L HN 0.200 nan 8.230 nan 0.000 0.440 171 I N 0.170 120.709 120.570 -0.051 0.000 3.688 171 I HA -0.060 4.109 4.170 -0.002 0.000 0.307 171 I C 1.710 177.786 176.117 -0.068 0.000 1.287 171 I CA 0.542 61.797 61.300 -0.075 0.000 1.192 171 I CB -1.231 36.696 38.000 -0.121 0.000 1.043 171 I HN 0.295 nan 8.210 nan 0.000 0.442 172 K N 2.191 122.569 120.400 -0.035 0.000 1.987 172 K HA -0.064 4.254 4.320 -0.002 0.000 0.222 172 K C 1.858 178.462 176.600 0.007 0.000 1.029 172 K CA 1.517 57.796 56.287 -0.013 0.000 1.011 172 K CB -0.363 32.136 32.500 -0.001 0.000 0.769 172 K HN 0.331 nan 8.250 nan 0.000 0.444 173 G N 1.410 110.219 108.800 0.015 0.000 2.807 173 G HA2 0.015 3.974 3.960 -0.002 0.000 0.207 173 G HA3 0.015 3.974 3.960 -0.002 0.000 0.207 173 G C 0.288 175.208 174.900 0.033 0.000 1.151 173 G CA -0.126 44.993 45.100 0.031 0.000 0.800 173 G HN 0.205 nan 8.290 nan 0.000 0.523 174 L N 1.859 123.091 121.223 0.015 0.000 2.654 174 L HA 0.081 4.420 4.340 -0.002 0.000 0.271 174 L C 0.823 177.726 176.870 0.055 0.000 1.169 174 L CA -0.373 54.475 54.840 0.014 0.000 0.947 174 L CB 0.103 42.147 42.059 -0.026 0.000 1.232 174 L HN 0.137 nan 8.230 nan 0.000 0.486 175 R N 2.267 122.807 120.500 0.068 0.000 2.697 175 R HA 0.242 4.581 4.340 -0.002 0.000 0.265 175 R C 0.143 176.538 176.300 0.157 0.000 1.009 175 R CA 0.172 56.337 56.100 0.108 0.000 1.099 175 R CB 0.592 30.942 30.300 0.083 0.000 0.965 175 R HN 0.747 nan 8.270 nan 0.000 0.428 176 A N 2.313 125.259 122.820 0.210 0.000 2.373 176 A HA 0.734 5.053 4.320 -0.002 0.000 0.291 176 A C -0.337 177.386 177.584 0.232 0.000 1.171 176 A CA -0.326 51.852 52.037 0.235 0.000 0.922 176 A CB 1.189 20.413 19.000 0.373 0.000 1.400 176 A HN 0.997 nan 8.150 nan 0.000 0.474 177 H N -2.102 116.989 119.070 0.036 0.000 2.887 177 H HA 0.605 5.160 4.556 -0.002 0.000 0.290 177 H C -1.301 174.073 175.328 0.075 0.000 1.429 177 H CA 0.031 56.115 56.048 0.060 0.000 1.137 177 H CB 0.444 30.244 29.762 0.064 0.000 1.824 177 H HN 0.923 nan 8.280 nan 0.000 0.520 178 T N -0.846 113.869 114.554 0.269 0.000 2.924 178 T HA 0.332 4.681 4.350 -0.002 0.000 0.291 178 T C -0.601 174.425 174.700 0.543 0.000 1.045 178 T CA -0.957 61.355 62.100 0.354 0.000 1.015 178 T CB 1.960 71.015 68.868 0.311 0.000 1.103 178 T HN 0.473 nan 8.240 nan 0.000 0.496 179 D N 1.118 121.847 120.400 0.547 0.000 2.312 179 D HA 0.393 5.031 4.640 -0.002 0.000 0.252 179 D C 1.040 177.583 176.300 0.404 0.000 1.150 179 D CA -0.269 54.054 54.000 0.537 0.000 0.870 179 D CB 1.689 42.792 40.800 0.506 0.000 1.153 179 D HN 0.757 nan 8.370 nan 0.000 0.457 180 A N 3.064 126.123 122.820 0.397 0.000 2.119 180 A HA 0.123 4.441 4.320 -0.002 0.000 0.217 180 A C 1.361 179.156 177.584 0.353 0.000 1.153 180 A CA 0.946 53.185 52.037 0.338 0.000 0.692 180 A CB -0.159 18.917 19.000 0.127 0.000 0.799 180 A HN 0.574 nan 8.150 nan 0.000 0.458 181 G N -1.357 107.646 108.800 0.338 0.000 2.514 181 G HA2 0.401 4.360 3.960 -0.002 0.000 0.245 181 G HA3 0.401 4.360 3.960 -0.002 0.000 0.245 181 G C 0.977 175.931 174.900 0.091 0.000 1.488 181 G CA 0.220 45.449 45.100 0.215 0.000 1.063 181 G HN 0.425 nan 8.290 nan 0.000 0.557 182 G N -1.057 107.805 108.800 0.103 0.000 2.682 182 G HA2 0.347 4.306 3.960 -0.002 0.000 0.221 182 G HA3 0.347 4.306 3.960 -0.002 0.000 0.221 182 G C 0.153 175.261 174.900 0.346 0.000 1.386 182 G CA 0.101 45.406 45.100 0.341 0.000 0.909 182 G HN 0.559 nan 8.290 nan 0.000 0.558 183 I N 0.362 121.155 120.570 0.372 0.000 2.545 183 I HA 0.524 4.693 4.170 -0.002 0.000 0.292 183 I C -1.557 174.654 176.117 0.157 0.000 1.040 183 I CA -1.066 60.333 61.300 0.165 0.000 1.068 183 I CB 2.167 40.195 38.000 0.046 0.000 1.251 183 I HN 0.024 nan 8.210 nan 0.000 0.424 184 I N 7.609 128.175 120.570 -0.008 0.000 2.404 184 I HA 0.391 4.560 4.170 -0.002 0.000 0.293 184 I C -0.740 175.271 176.117 -0.177 0.000 0.992 184 I CA -0.250 60.985 61.300 -0.109 0.000 1.149 184 I CB 1.673 39.555 38.000 -0.195 0.000 1.315 184 I HN 0.323 nan 8.210 nan 0.000 0.446 185 L N 6.587 127.727 121.223 -0.138 0.000 2.316 185 L HA 0.546 4.885 4.340 -0.002 0.000 0.280 185 L C -0.971 175.844 176.870 -0.091 0.000 1.006 185 L CA -0.700 54.075 54.840 -0.108 0.000 0.836 185 L CB 1.553 43.588 42.059 -0.041 0.000 1.221 185 L HN 0.401 nan 8.230 nan 0.000 0.418 186 L N 4.257 125.445 121.223 -0.059 0.000 2.296 186 L HA 0.605 4.944 4.340 -0.002 0.000 0.286 186 L C -1.160 175.798 176.870 0.146 0.000 1.023 186 L CA -0.107 54.738 54.840 0.008 0.000 0.812 186 L CB 1.444 43.494 42.059 -0.016 0.000 1.223 186 L HN 0.350 nan 8.230 nan 0.000 0.421 187 F N 4.661 124.626 119.950 0.025 0.000 2.467 187 F HA 0.659 5.185 4.527 -0.002 0.000 0.336 187 F C -0.636 175.185 175.800 0.036 0.000 1.123 187 F CA -0.310 57.731 58.000 0.070 0.000 0.964 187 F CB 1.380 40.506 39.000 0.209 0.000 1.136 187 F HN 0.662 nan 8.300 nan 0.000 0.447 188 Q N 3.450 122.976 119.800 -0.458 0.000 2.552 188 Q HA 0.332 4.671 4.340 -0.002 0.000 0.289 188 Q C -1.090 174.501 176.000 -0.682 0.000 1.097 188 Q CA -1.164 54.304 55.803 -0.559 0.000 0.812 188 Q CB 2.414 31.033 28.738 -0.199 0.000 1.460 188 Q HN 0.731 nan 8.270 nan 0.000 0.452 189 D N -0.391 119.725 120.400 -0.474 0.000 2.529 189 D HA 0.228 4.866 4.640 -0.002 0.000 0.273 189 D C 0.141 176.318 176.300 -0.205 0.000 1.197 189 D CA -0.176 53.623 54.000 -0.336 0.000 1.070 189 D CB 0.519 41.143 40.800 -0.293 0.000 1.134 189 D HN 0.658 nan 8.370 nan 0.000 0.590 190 D N -0.896 119.409 120.400 -0.158 0.000 3.555 190 D HA -0.291 4.347 4.640 -0.002 0.000 0.255 190 D C 0.398 176.641 176.300 -0.095 0.000 1.942 190 D CA 2.213 56.145 54.000 -0.114 0.000 1.112 190 D CB -0.083 40.655 40.800 -0.103 0.000 0.856 190 D HN 0.533 nan 8.370 nan 0.000 1.027 191 K N -1.471 118.888 120.400 -0.067 0.000 2.380 191 K HA 0.274 4.593 4.320 -0.002 0.000 0.200 191 K C -0.359 176.214 176.600 -0.044 0.000 1.201 191 K CA 0.179 56.439 56.287 -0.045 0.000 0.916 191 K CB 0.658 33.139 32.500 -0.032 0.000 1.187 191 K HN 0.170 nan 8.250 nan 0.000 0.498 192 V N 3.107 122.992 119.914 -0.049 0.000 2.348 192 V HA 0.036 4.154 4.120 -0.002 0.000 0.270 192 V C 1.065 177.132 176.094 -0.046 0.000 1.037 192 V CA -0.089 62.182 62.300 -0.049 0.000 0.872 192 V CB 1.092 32.888 31.823 -0.045 0.000 1.002 192 V HN 0.413 nan 8.190 nan 0.000 0.464 193 S N 3.473 119.145 115.700 -0.047 0.000 2.348 193 S HA 0.144 4.613 4.470 -0.002 0.000 0.219 193 S C 1.584 176.167 174.600 -0.029 0.000 1.033 193 S CA 0.850 59.031 58.200 -0.031 0.000 0.974 193 S CB -0.129 63.050 63.200 -0.034 0.000 0.868 193 S HN 1.788 nan 8.310 nan 0.000 0.459 194 G N 0.461 109.226 108.800 -0.058 0.000 2.163 194 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.213 194 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.213 194 G C -0.232 174.611 174.900 -0.094 0.000 0.991 194 G CA -0.008 45.047 45.100 -0.075 0.000 0.653 194 G HN 0.740 nan 8.290 nan 0.000 0.518 195 L N 1.337 122.511 121.223 -0.082 0.000 2.331 195 L HA 0.745 5.083 4.340 -0.002 0.000 0.278 195 L C 0.125 176.930 176.870 -0.109 0.000 1.106 195 L CA -0.040 54.757 54.840 -0.072 0.000 0.824 195 L CB 0.823 42.857 42.059 -0.040 0.000 1.142 195 L HN 0.345 nan 8.230 nan 0.000 0.443 196 Q N 5.473 125.229 119.800 -0.074 0.000 2.389 196 Q HA 0.669 5.008 4.340 -0.002 0.000 0.277 196 Q C -1.449 174.656 176.000 0.174 0.000 1.082 196 Q CA -0.880 54.930 55.803 0.011 0.000 0.810 196 Q CB 2.665 31.407 28.738 0.005 0.000 1.374 196 Q HN 0.734 nan 8.270 nan 0.000 0.422 197 L N -1.337 119.988 121.223 0.171 0.000 2.341 197 L HA 0.715 5.054 4.340 -0.002 0.000 0.267 197 L C -1.135 175.795 176.870 0.100 0.000 1.009 197 L CA -1.349 53.555 54.840 0.107 0.000 0.819 197 L CB 1.091 42.998 42.059 -0.254 0.000 1.323 197 L HN 0.388 nan 8.230 nan 0.000 0.425 198 L N 2.722 123.836 121.223 -0.181 0.000 2.261 198 L HA 0.464 4.803 4.340 -0.002 0.000 0.289 198 L C -0.311 176.406 176.870 -0.255 0.000 1.059 198 L CA 0.166 54.697 54.840 -0.515 0.000 0.816 198 L CB 0.481 42.066 42.059 -0.789 0.000 1.191 198 L HN 0.773 nan 8.230 nan 0.000 0.431 199 K N 4.603 124.866 120.400 -0.228 0.000 2.483 199 K HA 0.334 4.653 4.320 -0.002 0.000 0.256 199 K C -0.877 175.593 176.600 -0.217 0.000 0.961 199 K CA -0.353 55.797 56.287 -0.228 0.000 0.873 199 K CB 0.590 32.905 32.500 -0.309 0.000 1.107 199 K HN 0.629 nan 8.250 nan 0.000 0.432 200 D N 3.718 124.002 120.400 -0.193 0.000 2.775 200 D HA -0.157 4.481 4.640 -0.002 0.000 0.235 200 D C 0.599 176.811 176.300 -0.147 0.000 1.120 200 D CA 1.500 55.410 54.000 -0.151 0.000 0.708 200 D CB -1.281 39.435 40.800 -0.139 0.000 1.084 200 D HN 1.102 nan 8.370 nan 0.000 0.434 201 G N -0.298 108.390 108.800 -0.186 0.000 2.189 201 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.267 201 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.267 201 G C 0.192 174.948 174.900 -0.239 0.000 0.975 201 G CA 0.916 45.898 45.100 -0.197 0.000 0.644 201 G HN 0.520 nan 8.290 nan 0.000 0.537 202 Q N -1.496 118.154 119.800 -0.249 0.000 2.375 202 Q HA 0.509 4.847 4.340 -0.002 0.000 0.271 202 Q C -0.752 175.112 176.000 -0.227 0.000 1.074 202 Q CA -1.035 54.650 55.803 -0.197 0.000 0.808 202 Q CB 1.493 30.191 28.738 -0.068 0.000 1.327 202 Q HN 0.342 nan 8.270 nan 0.000 0.441 203 W N 3.145 124.442 121.300 -0.005 0.000 2.253 203 W HA 0.346 5.004 4.660 -0.002 0.000 0.322 203 W C -0.207 176.313 176.519 0.000 0.000 1.342 203 W CA -0.099 57.241 57.345 -0.008 0.000 1.218 203 W CB 0.467 29.919 29.460 -0.013 0.000 1.205 203 W HN 0.335 nan 8.180 nan 0.000 0.551 204 I N 4.053 124.799 120.570 0.292 0.000 2.436 204 I HA 0.139 4.308 4.170 -0.002 0.000 0.289 204 I C -0.240 175.940 176.117 0.106 0.000 1.010 204 I CA -1.063 60.353 61.300 0.192 0.000 1.098 204 I CB 1.344 39.490 38.000 0.243 0.000 1.266 204 I HN 0.230 nan 8.210 nan 0.000 0.434 205 D N 5.158 125.571 120.400 0.022 0.000 2.345 205 D HA 0.166 4.805 4.640 -0.002 0.000 0.247 205 D C -0.224 175.905 176.300 -0.286 0.000 1.108 205 D CA -0.104 53.839 54.000 -0.095 0.000 0.894 205 D CB 2.355 43.111 40.800 -0.073 0.000 1.203 205 D HN 0.060 nan 8.370 nan 0.000 0.430 206 V N 4.277 123.955 119.914 -0.393 0.000 2.455 206 V HA 0.114 4.233 4.120 -0.002 0.000 0.273 206 V C -1.925 173.907 176.094 -0.437 0.000 1.045 206 V CA -1.369 60.499 62.300 -0.718 0.000 0.976 206 V CB 0.752 32.275 31.823 -0.500 0.000 0.993 206 V HN 0.380 nan 8.190 nan 0.000 0.475 207 P HA 0.063 nan 4.420 nan 0.000 0.260 207 P C -2.192 175.051 177.300 -0.094 0.000 1.172 207 P CA -0.458 62.543 63.100 -0.165 0.000 0.760 207 P CB -0.115 31.548 31.700 -0.062 0.000 0.773 211 H N -0.335 118.853 119.070 0.197 0.000 2.713 211 H HA -0.180 4.374 4.556 -0.002 0.000 0.311 211 H C -0.491 175.051 175.328 0.358 0.000 1.175 211 H CA 1.558 57.775 56.048 0.281 0.000 1.143 211 H CB -1.185 28.695 29.762 0.198 0.000 1.434 211 H HN 0.616 nan 8.280 nan 0.000 0.418 212 S N -0.405 115.512 115.700 0.362 0.000 2.713 212 S HA 0.714 5.183 4.470 -0.002 0.000 0.283 212 S C 0.115 174.883 174.600 0.280 0.000 1.161 212 S CA -1.081 57.325 58.200 0.345 0.000 0.999 212 S CB 2.382 65.721 63.200 0.232 0.000 1.039 212 S HN 0.230 nan 8.310 nan 0.000 0.548 213 I N 2.239 122.915 120.570 0.177 0.000 2.439 213 I HA 0.296 4.465 4.170 -0.002 0.000 0.283 213 I C -0.730 175.428 176.117 0.068 0.000 1.023 213 I CA -0.724 60.604 61.300 0.047 0.000 1.100 213 I CB 1.511 39.395 38.000 -0.193 0.000 1.238 213 I HN 0.493 nan 8.210 nan 0.000 0.445 214 V N 7.388 127.345 119.914 0.071 0.000 2.455 214 V HA 0.260 4.379 4.120 -0.002 0.000 0.273 214 V C 0.352 176.387 176.094 -0.099 0.000 1.045 214 V CA -0.442 61.895 62.300 0.061 0.000 0.976 214 V CB 1.567 33.469 31.823 0.132 0.000 0.993 214 V HN 0.396 nan 8.190 nan 0.000 0.475 215 V N 6.361 126.086 119.914 -0.315 0.000 2.435 215 V HA 0.584 4.703 4.120 -0.002 0.000 0.290 215 V C -0.056 175.588 176.094 -0.750 0.000 1.030 215 V CA -0.634 61.302 62.300 -0.606 0.000 0.881 215 V CB 1.767 32.955 31.823 -1.058 0.000 0.983 215 V HN 1.052 nan 8.190 nan 0.000 0.445 216 N N 4.684 122.973 118.700 -0.684 0.000 2.308 216 N HA 0.461 5.200 4.740 -0.002 0.000 0.283 216 N C -1.568 173.654 175.510 -0.480 0.000 1.105 216 N CA -0.734 51.767 53.050 -0.916 0.000 0.840 216 N CB 2.203 39.563 38.487 -1.878 0.000 1.633 216 N HN 0.488 nan 8.380 nan 0.000 0.476 217 L N 0.969 121.989 121.223 -0.339 0.000 2.350 217 L HA 0.567 4.906 4.340 -0.002 0.000 0.275 217 L C 1.379 178.255 176.870 0.011 0.000 1.099 217 L CA -0.759 54.028 54.840 -0.089 0.000 0.808 217 L CB 1.054 43.108 42.059 -0.008 0.000 1.149 217 L HN 0.735 nan 8.230 nan 0.000 0.442 218 G N 0.273 109.135 108.800 0.104 0.000 2.557 218 G HA2 0.182 4.141 3.960 -0.002 0.000 0.302 218 G HA3 0.182 4.141 3.960 -0.002 0.000 0.302 218 G C 0.157 175.146 174.900 0.149 0.000 1.311 218 G CA -0.359 44.841 45.100 0.166 0.000 1.030 218 G HN 0.658 nan 8.290 nan 0.000 0.509 219 D N -0.391 120.104 120.400 0.159 0.000 2.178 219 D HA -0.100 4.539 4.640 -0.002 0.000 0.201 219 D C 2.494 178.812 176.300 0.030 0.000 0.980 219 D CA 0.845 54.915 54.000 0.116 0.000 0.842 219 D CB 0.120 40.998 40.800 0.130 0.000 0.948 219 D HN 0.253 nan 8.370 nan 0.000 0.472 220 Q N 0.288 120.080 119.800 -0.013 0.000 2.124 220 Q HA -0.043 4.296 4.340 -0.002 0.000 0.202 220 Q C 2.564 178.566 176.000 0.003 0.000 0.977 220 Q CA 0.549 56.306 55.803 -0.077 0.000 0.850 220 Q CB -0.438 28.140 28.738 -0.265 0.000 0.901 220 Q HN 0.398 nan 8.270 nan 0.000 0.429 221 L N 0.455 121.733 121.223 0.092 0.000 2.217 221 L HA -0.112 4.227 4.340 -0.002 0.000 0.211 221 L C 2.422 179.298 176.870 0.010 0.000 1.107 221 L CA 0.786 55.689 54.840 0.105 0.000 0.783 221 L CB -0.249 41.911 42.059 0.168 0.000 0.919 221 L HN 0.293 nan 8.230 nan 0.000 0.442 222 E N 0.099 120.296 120.200 -0.004 0.000 2.072 222 E HA -0.163 4.186 4.350 -0.002 0.000 0.190 222 E C 2.194 178.558 176.600 -0.394 0.000 0.982 222 E CA 1.053 57.383 56.400 -0.116 0.000 0.803 222 E CB 0.249 29.948 29.700 -0.001 0.000 0.755 222 E HN 0.231 nan 8.360 nan 0.000 0.453 223 V N 1.434 121.218 119.914 -0.216 0.000 2.244 223 V HA -0.271 3.848 4.120 -0.002 0.000 0.244 223 V C 2.407 178.371 176.094 -0.217 0.000 1.042 223 V CA 1.765 63.955 62.300 -0.183 0.000 1.006 223 V CB -0.433 31.446 31.823 0.093 0.000 0.641 223 V HN 0.358 nan 8.190 nan 0.000 0.446 224 I N 1.230 121.705 120.570 -0.159 0.000 2.399 224 I HA -0.228 3.940 4.170 -0.002 0.000 0.254 224 I C 2.235 178.243 176.117 -0.182 0.000 1.146 224 I CA 2.057 63.269 61.300 -0.147 0.000 1.412 224 I CB -0.609 37.361 38.000 -0.050 0.000 1.076 224 I HN 0.541 nan 8.210 nan 0.000 0.432 225 T N -3.171 111.233 114.554 -0.250 0.000 3.122 225 T HA 0.128 4.477 4.350 -0.002 0.000 0.250 225 T C 0.794 175.307 174.700 -0.311 0.000 1.067 225 T CA -0.088 61.819 62.100 -0.322 0.000 0.966 225 T CB -0.406 68.197 68.868 -0.442 0.000 1.002 225 T HN 0.322 nan 8.240 nan 0.000 0.542 226 N N 0.876 119.362 118.700 -0.357 0.000 2.727 226 N HA -0.185 4.554 4.740 -0.002 0.000 0.249 226 N C 1.119 176.433 175.510 -0.327 0.000 1.048 226 N CA 1.336 54.198 53.050 -0.314 0.000 0.714 226 N CB -1.386 37.084 38.487 -0.029 0.000 0.959 226 N HN 0.971 nan 8.380 nan 0.000 0.544 227 G N -1.052 107.380 108.800 -0.614 0.000 2.268 227 G HA2 -0.425 3.534 3.960 -0.002 0.000 0.240 227 G HA3 -0.425 3.534 3.960 -0.002 0.000 0.240 227 G C 0.925 175.801 174.900 -0.041 0.000 1.010 227 G CA 0.989 45.978 45.100 -0.184 0.000 0.618 227 G HN 0.606 nan 8.290 nan 0.000 0.516 228 K N -0.250 120.087 120.400 -0.104 0.000 2.059 228 K HA -0.066 4.253 4.320 -0.002 0.000 0.212 228 K C 0.364 177.096 176.600 0.219 0.000 1.050 228 K CA 1.479 57.737 56.287 -0.049 0.000 0.927 228 K CB -0.236 32.077 32.500 -0.312 0.000 0.714 228 K HN 0.431 nan 8.250 nan 0.000 0.447 229 Y N 0.979 121.257 120.300 -0.037 0.000 2.345 229 Y HA 0.391 4.939 4.550 -0.003 0.000 0.331 229 Y C -0.492 175.410 175.900 0.004 0.000 0.959 229 Y CA -1.542 56.558 58.100 -0.000 0.000 1.204 229 Y CB 1.193 39.652 38.460 -0.001 0.000 1.135 229 Y HN -0.167 nan 8.280 nan 0.000 0.477 230 K N 1.444 121.959 120.400 0.192 0.000 2.130 230 K HA 0.493 4.811 4.320 -0.002 0.000 0.268 230 K C 0.005 176.701 176.600 0.160 0.000 0.983 230 K CA -0.795 55.585 56.287 0.155 0.000 0.893 230 K CB 1.292 33.880 32.500 0.146 0.000 1.066 230 K HN 0.626 nan 8.250 nan 0.000 0.450 231 S N 1.063 116.863 115.700 0.168 0.000 2.474 231 S HA 0.226 4.695 4.470 -0.002 0.000 0.276 231 S C 0.354 175.088 174.600 0.224 0.000 1.227 231 S CA -0.914 57.396 58.200 0.183 0.000 1.050 231 S CB 0.478 63.797 63.200 0.197 0.000 0.939 231 S HN 0.271 nan 8.310 nan 0.000 0.490 235 R N 0.667 121.238 120.500 0.119 0.000 2.664 235 R HA 0.587 4.926 4.340 -0.002 0.000 0.260 235 R C -2.192 174.100 176.300 -0.014 0.000 1.062 235 R CA -0.869 55.219 56.100 -0.021 0.000 0.902 235 R CB 1.902 32.082 30.300 -0.201 0.000 1.258 235 R HN 0.424 nan 8.270 nan 0.000 0.465 236 V N 4.333 124.243 119.914 -0.007 0.000 2.495 236 V HA 0.642 4.761 4.120 -0.002 0.000 0.298 236 V C -0.946 175.064 176.094 -0.138 0.000 1.031 236 V CA -0.820 61.443 62.300 -0.061 0.000 0.871 236 V CB 1.528 33.327 31.823 -0.040 0.000 0.988 236 V HN 0.748 nan 8.190 nan 0.000 0.432 237 I N 6.774 127.254 120.570 -0.150 0.000 2.448 237 I HA 0.511 4.680 4.170 -0.002 0.000 0.281 237 I C 0.681 176.731 176.117 -0.113 0.000 1.027 237 I CA -0.709 60.500 61.300 -0.151 0.000 1.111 237 I CB 1.702 39.604 38.000 -0.163 0.000 1.236 237 I HN 0.753 nan 8.210 nan 0.000 0.452 238 A N 6.675 129.424 122.820 -0.118 0.000 2.572 238 A HA 0.012 4.330 4.320 -0.002 0.000 0.256 238 A C 0.176 177.764 177.584 0.008 0.000 1.041 238 A CA 0.298 52.337 52.037 0.003 0.000 0.790 238 A CB -0.206 18.839 19.000 0.075 0.000 0.947 238 A HN 0.618 nan 8.150 nan 0.000 0.518 239 Q N 2.048 121.858 119.800 0.017 0.000 2.274 239 Q HA 0.126 4.465 4.340 -0.002 0.000 0.256 239 Q C 1.097 177.088 176.000 -0.016 0.000 0.927 239 Q CA -0.317 55.478 55.803 -0.014 0.000 0.939 239 Q CB 1.528 30.250 28.738 -0.026 0.000 1.201 239 Q HN 0.872 nan 8.270 nan 0.000 0.426 240 K N 2.910 123.294 120.400 -0.026 0.000 2.281 240 K HA -0.224 4.095 4.320 -0.002 0.000 0.203 240 K C 1.062 177.637 176.600 -0.042 0.000 1.046 240 K CA 1.289 57.555 56.287 -0.035 0.000 0.938 240 K CB 0.290 32.769 32.500 -0.034 0.000 0.737 240 K HN 0.648 nan 8.250 nan 0.000 0.458 241 D N -0.793 119.584 120.400 -0.038 0.000 2.119 241 D HA -0.147 4.491 4.640 -0.002 0.000 0.199 241 D C 1.285 177.556 176.300 -0.050 0.000 0.987 241 D CA 2.312 56.288 54.000 -0.041 0.000 0.858 241 D CB 0.051 40.828 40.800 -0.038 0.000 1.008 241 D HN 0.355 nan 8.370 nan 0.000 0.450 242 G N -0.146 108.624 108.800 -0.050 0.000 2.736 242 G HA2 0.389 4.348 3.960 -0.002 0.000 0.152 242 G HA3 0.389 4.348 3.960 -0.002 0.000 0.152 242 G C -0.292 174.559 174.900 -0.080 0.000 1.537 242 G CA 0.572 45.630 45.100 -0.068 0.000 0.861 242 G HN 0.549 nan 8.290 nan 0.000 0.736 243 A N 1.436 124.212 122.820 -0.073 0.000 2.538 243 A HA 0.329 4.648 4.320 -0.002 0.000 0.282 243 A C 0.856 178.385 177.584 -0.092 0.000 0.945 243 A CA 1.645 53.635 52.037 -0.079 0.000 1.041 243 A CB -0.776 18.216 19.000 -0.013 0.000 0.791 243 A HN 0.976 nan 8.150 nan 0.000 0.445 247 L N 3.918 125.098 121.223 -0.072 0.000 2.353 247 L HA 0.744 5.083 4.340 -0.002 0.000 0.270 247 L C 0.234 177.114 176.870 0.017 0.000 1.003 247 L CA -0.122 54.719 54.840 0.002 0.000 0.862 247 L CB 1.340 43.501 42.059 0.170 0.000 1.221 247 L HN 0.759 nan 8.230 nan 0.000 0.430 248 A N 2.170 124.938 122.820 -0.087 0.000 2.260 248 A HA 0.730 5.049 4.320 -0.002 0.000 0.312 248 A C -0.025 177.349 177.584 -0.351 0.000 1.321 248 A CA -0.306 51.587 52.037 -0.241 0.000 0.928 248 A CB 0.279 19.118 19.000 -0.268 0.000 1.158 248 A HN 0.529 nan 8.150 nan 0.000 0.542 249 S N 1.902 117.415 115.700 -0.311 0.000 2.462 249 S HA 0.654 5.122 4.470 -0.002 0.000 0.294 249 S C -0.788 173.647 174.600 -0.274 0.000 1.144 249 S CA -0.141 57.915 58.200 -0.240 0.000 1.088 249 S CB 0.329 63.463 63.200 -0.109 0.000 1.009 249 S HN 0.477 nan 8.310 nan 0.000 0.484 250 F N 2.126 122.113 119.950 0.060 0.000 2.427 250 F HA 0.355 4.881 4.527 -0.002 0.000 0.346 250 F C -0.231 175.819 175.800 0.417 0.000 1.120 250 F CA -0.871 57.262 58.000 0.221 0.000 1.033 250 F CB 0.910 40.021 39.000 0.185 0.000 1.126 250 F HN 0.590 nan 8.300 nan 0.000 0.462 251 Y N 4.659 125.282 120.300 0.538 0.000 2.854 251 Y HA 0.419 4.968 4.550 -0.002 0.000 0.330 251 Y C -0.670 175.477 175.900 0.413 0.000 1.037 251 Y CA -0.763 57.662 58.100 0.543 0.000 1.263 251 Y CB -0.171 38.491 38.460 0.337 0.000 1.120 251 Y HN 0.517 nan 8.280 nan 0.000 0.532 252 N N 5.754 124.539 118.700 0.142 0.000 2.477 252 N HA 0.426 5.165 4.740 -0.002 0.000 0.284 252 N C -2.800 172.362 175.510 -0.578 0.000 1.182 252 N CA -2.058 50.866 53.050 -0.210 0.000 0.949 252 N CB 1.120 39.506 38.487 -0.168 0.000 1.204 252 N HN 0.302 nan 8.380 nan 0.000 0.526 253 P HA 0.055 nan 4.420 nan 0.000 0.270 253 P C 0.266 177.286 177.300 -0.467 0.000 1.227 253 P CA -0.050 62.392 63.100 -1.098 0.000 0.788 253 P CB 0.303 31.182 31.700 -1.368 0.000 0.926 254 G N 0.371 109.034 108.800 -0.227 0.000 2.594 254 G HA2 0.086 4.044 3.960 -0.002 0.000 0.243 254 G HA3 0.086 4.044 3.960 -0.002 0.000 0.243 254 G C 1.068 176.020 174.900 0.087 0.000 1.229 254 G CA -0.243 44.810 45.100 -0.079 0.000 0.843 254 G HN 0.402 nan 8.290 nan 0.000 0.578 255 S N 0.850 116.614 115.700 0.107 0.000 2.368 255 S HA -0.210 4.259 4.470 -0.002 0.000 0.226 255 S C 1.934 176.608 174.600 0.123 0.000 1.044 255 S CA 1.900 60.180 58.200 0.133 0.000 1.062 255 S CB -0.210 63.021 63.200 0.051 0.000 0.931 255 S HN 0.859 nan 8.310 nan 0.000 0.440 256 D N 1.653 122.099 120.400 0.077 0.000 2.340 256 D HA 0.252 4.891 4.640 -0.002 0.000 0.220 256 D C 0.618 176.964 176.300 0.077 0.000 1.039 256 D CA 0.301 54.344 54.000 0.072 0.000 0.866 256 D CB -0.456 40.374 40.800 0.051 0.000 0.913 256 D HN 0.353 nan 8.370 nan 0.000 0.523 257 A N 0.599 123.460 122.820 0.069 0.000 2.555 257 A HA 0.254 4.573 4.320 -0.002 0.000 0.233 257 A C 0.213 177.816 177.584 0.033 0.000 1.060 257 A CA -0.154 51.901 52.037 0.029 0.000 0.759 257 A CB 0.462 19.427 19.000 -0.058 0.000 0.995 257 A HN 0.108 nan 8.150 nan 0.000 0.506 258 V N 4.623 124.550 119.914 0.022 0.000 2.328 258 V HA 0.251 4.370 4.120 -0.002 0.000 0.278 258 V C -0.142 175.922 176.094 -0.051 0.000 1.021 258 V CA -0.536 61.782 62.300 0.031 0.000 0.838 258 V CB 0.708 32.605 31.823 0.122 0.000 0.999 258 V HN 0.621 nan 8.190 nan 0.000 0.447 259 I N 6.447 126.826 120.570 -0.320 0.000 2.440 259 I HA 0.622 4.791 4.170 -0.002 0.000 0.294 259 I C -0.299 175.573 176.117 -0.407 0.000 0.995 259 I CA -0.534 60.441 61.300 -0.543 0.000 1.306 259 I CB 0.853 38.358 38.000 -0.825 0.000 1.407 259 I HN 0.825 nan 8.210 nan 0.000 0.501 260 Y N 4.010 124.175 120.300 -0.225 0.000 2.638 260 Y HA 0.496 5.045 4.550 -0.002 0.000 0.334 260 Y C -3.197 172.702 175.900 -0.002 0.000 1.182 260 Y CA -2.419 55.629 58.100 -0.087 0.000 1.102 260 Y CB 0.606 39.040 38.460 -0.044 0.000 1.343 260 Y HN 0.371 nan 8.280 nan 0.000 0.463 261 P HA 0.158 nan 4.420 nan 0.000 0.263 261 P C 0.011 177.405 177.300 0.156 0.000 1.195 261 P CA 0.745 63.893 63.100 0.081 0.000 0.762 261 P CB 0.786 32.561 31.700 0.125 0.000 0.799 262 A N 6.420 129.253 122.820 0.022 0.000 2.566 262 A HA 0.075 4.394 4.320 -0.002 0.000 0.245 262 A C -1.025 176.614 177.584 0.092 0.000 1.056 262 A CA -0.601 51.477 52.037 0.069 0.000 0.757 262 A CB -1.061 17.787 19.000 -0.253 0.000 0.979 262 A HN 0.413 nan 8.150 nan 0.000 0.508 263 P HA -0.232 nan 4.420 nan 0.000 0.217 263 P C 1.553 178.876 177.300 0.038 0.000 1.151 263 P CA 2.370 65.537 63.100 0.112 0.000 0.849 263 P CB 0.194 31.968 31.700 0.124 0.000 0.787 264 A N -1.473 121.345 122.820 -0.004 0.000 2.066 264 A HA -0.069 4.249 4.320 -0.002 0.000 0.218 264 A C 1.748 179.291 177.584 -0.069 0.000 1.157 264 A CA 1.074 53.084 52.037 -0.045 0.000 0.670 264 A CB -1.275 17.677 19.000 -0.081 0.000 0.804 264 A HN 0.089 nan 8.150 nan 0.000 0.453 265 L N -0.321 120.847 121.223 -0.091 0.000 2.599 265 L HA 0.112 4.451 4.340 -0.002 0.000 0.230 265 L C 0.394 177.232 176.870 -0.052 0.000 1.141 265 L CA 0.604 55.380 54.840 -0.108 0.000 0.877 265 L CB -0.299 41.658 42.059 -0.170 0.000 1.009 265 L HN 0.171 nan 8.230 nan 0.000 0.447 276 V N 0.877 120.838 119.914 0.079 0.000 2.644 276 V HA 0.403 4.522 4.120 -0.002 0.000 0.295 276 V C -0.574 175.606 176.094 0.144 0.000 1.053 276 V CA -0.487 61.905 62.300 0.153 0.000 0.987 276 V CB 0.510 32.405 31.823 0.119 0.000 1.006 276 V HN 0.550 nan 8.190 nan 0.000 0.472 277 Y N 4.178 124.534 120.300 0.094 0.000 2.316 277 Y HA 0.412 4.960 4.550 -0.002 0.000 0.324 277 Y C -1.554 174.445 175.900 0.165 0.000 1.267 277 Y CA -2.006 56.170 58.100 0.127 0.000 1.311 277 Y CB 0.650 39.183 38.460 0.123 0.000 1.267 277 Y HN 0.450 nan 8.280 nan 0.000 0.516 278 P HA 0.116 nan 4.420 nan 0.000 0.274 278 P C -1.217 176.334 177.300 0.419 0.000 1.237 278 P CA -0.564 62.748 63.100 0.352 0.000 0.793 278 P CB 1.205 33.114 31.700 0.349 0.000 0.977 279 K N 1.782 122.387 120.400 0.341 0.000 2.164 279 K HA 0.598 4.916 4.320 -0.002 0.000 0.258 279 K C -0.934 175.851 176.600 0.308 0.000 0.951 279 K CA -0.554 55.862 56.287 0.215 0.000 0.844 279 K CB 0.612 33.203 32.500 0.151 0.000 1.099 279 K HN 0.572 nan 8.250 nan 0.000 0.435 280 F N -0.883 119.167 119.950 0.166 0.000 2.878 280 F HA 0.276 4.802 4.527 -0.002 0.000 0.322 280 F C -1.748 174.130 175.800 0.130 0.000 1.154 280 F CA -1.466 56.612 58.000 0.130 0.000 0.896 280 F CB 0.344 39.423 39.000 0.131 0.000 1.313 280 F HN 0.059 nan 8.300 nan 0.000 0.451 281 V N 2.839 122.964 119.914 0.352 0.000 2.583 281 V HA 0.052 4.171 4.120 -0.002 0.000 0.287 281 V C 0.925 177.279 176.094 0.433 0.000 1.051 281 V CA -0.017 62.433 62.300 0.249 0.000 1.010 281 V CB 0.927 32.850 31.823 0.167 0.000 0.988 281 V HN 0.842 nan 8.190 nan 0.000 0.478 282 F N 3.103 123.145 119.950 0.153 0.000 2.161 282 F HA -0.177 4.349 4.527 -0.002 0.000 0.300 282 F C 1.902 177.823 175.800 0.202 0.000 1.089 282 F CA 2.124 60.239 58.000 0.191 0.000 1.282 282 F CB -0.158 38.830 39.000 -0.019 0.000 1.010 282 F HN 0.692 nan 8.300 nan 0.000 0.485 283 D N 0.238 120.620 120.400 -0.030 0.000 2.178 283 D HA -0.168 4.471 4.640 -0.002 0.000 0.201 283 D C 1.792 178.017 176.300 -0.126 0.000 0.980 283 D CA 1.394 55.296 54.000 -0.163 0.000 0.842 283 D CB -0.312 40.457 40.800 -0.052 0.000 0.948 283 D HN 0.312 nan 8.370 nan 0.000 0.472 284 D N -0.967 119.429 120.400 -0.007 0.000 2.178 284 D HA -0.140 4.498 4.640 -0.002 0.000 0.202 284 D C 0.861 177.098 176.300 -0.105 0.000 0.974 284 D CA 0.392 54.370 54.000 -0.037 0.000 0.841 284 D CB -0.233 40.585 40.800 0.030 0.000 0.953 284 D HN 0.294 nan 8.370 nan 0.000 0.478 288 L N 1.246 122.360 121.223 -0.182 0.000 2.362 288 L HA 0.054 4.392 4.340 -0.002 0.000 0.219 288 L C 1.679 178.523 176.870 -0.044 0.000 1.134 288 L CA 1.497 56.239 54.840 -0.164 0.000 0.807 288 L CB -0.267 41.631 42.059 -0.268 0.000 0.927 288 L HN 0.291 nan 8.230 nan 0.000 0.447 289 Y N -0.981 119.169 120.300 -0.251 0.000 2.230 289 Y HA 0.078 4.627 4.550 -0.002 0.000 0.294 289 Y C 2.144 177.965 175.900 -0.131 0.000 1.120 289 Y CA 0.315 58.293 58.100 -0.204 0.000 1.129 289 Y CB 0.140 38.466 38.460 -0.223 0.000 1.040 289 Y HN 0.184 nan 8.280 nan 0.000 0.519 290 A N 0.179 122.994 122.820 -0.008 0.000 2.310 290 A HA 0.226 4.545 4.320 -0.002 0.000 0.230 290 A C 1.574 179.123 177.584 -0.059 0.000 1.294 290 A CA 0.743 52.733 52.037 -0.079 0.000 0.898 290 A CB -1.587 17.363 19.000 -0.083 0.000 0.917 290 A HN 0.677 nan 8.150 nan 0.000 0.491 291 G N -0.574 108.212 108.800 -0.023 0.000 2.309 291 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.286 291 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.286 291 G C 0.630 175.519 174.900 -0.018 0.000 1.002 291 G CA 0.866 45.980 45.100 0.023 0.000 0.786 291 G HN 0.628 nan 8.290 nan 0.000 0.511 292 L N -1.214 119.961 121.223 -0.081 0.000 2.591 292 L HA 0.189 4.528 4.340 -0.002 0.000 0.228 292 L C 2.182 178.941 176.870 -0.185 0.000 1.133 292 L CA 0.304 55.080 54.840 -0.106 0.000 0.880 292 L CB -0.090 41.909 42.059 -0.101 0.000 1.033 292 L HN -0.013 nan 8.230 nan 0.000 0.450 293 K N -0.098 120.116 120.400 -0.310 0.000 2.404 293 K HA 0.173 4.492 4.320 -0.002 0.000 0.194 293 K C 0.442 176.455 176.600 -0.979 0.000 1.023 293 K CA 0.557 56.462 56.287 -0.636 0.000 1.094 293 K CB 0.316 32.315 32.500 -0.836 0.000 0.841 293 K HN 0.256 nan 8.250 nan 0.000 0.523 294 F N -0.082 119.830 119.950 -0.063 0.000 2.817 294 F HA 0.200 4.726 4.527 -0.002 0.000 0.319 294 F C 1.174 176.927 175.800 -0.079 0.000 1.136 294 F CA -0.318 57.640 58.000 -0.070 0.000 1.177 294 F CB 0.635 39.596 39.000 -0.065 0.000 1.088 294 F HN -0.135 nan 8.300 nan 0.000 0.520 295 Q N 1.088 120.894 119.800 0.011 0.000 2.482 295 Q HA 0.202 4.540 4.340 -0.002 0.000 0.209 295 Q C 0.639 176.620 176.000 -0.033 0.000 0.961 295 Q CA 0.174 55.971 55.803 -0.009 0.000 0.945 295 Q CB 0.291 29.010 28.738 -0.032 0.000 1.012 295 Q HN 0.318 nan 8.270 nan 0.000 0.515 296 A N 0.565 123.362 122.820 -0.038 0.000 2.330 296 A HA 0.259 4.577 4.320 -0.002 0.000 0.327 296 A C 0.553 178.082 177.584 -0.091 0.000 1.155 296 A CA -0.668 51.331 52.037 -0.063 0.000 0.803 296 A CB 1.199 20.158 19.000 -0.067 0.000 1.208 296 A HN 0.106 nan 8.150 nan 0.000 0.477 297 K N 1.068 121.368 120.400 -0.166 0.000 2.009 297 K HA -0.190 4.129 4.320 -0.002 0.000 0.210 297 K C 1.432 177.779 176.600 -0.422 0.000 1.049 297 K CA 1.977 58.042 56.287 -0.370 0.000 0.929 297 K CB -0.095 32.192 32.500 -0.354 0.000 0.714 297 K HN 0.747 nan 8.250 nan 0.000 0.440 298 E N 0.323 120.416 120.200 -0.178 0.000 2.048 298 E HA -0.171 4.178 4.350 -0.002 0.000 0.202 298 E C -0.452 176.174 176.600 0.043 0.000 1.021 298 E CA 1.905 58.293 56.400 -0.021 0.000 0.825 298 E CB -1.391 28.321 29.700 0.020 0.000 0.756 298 E HN 0.336 nan 8.360 nan 0.000 0.454 299 P HA -0.141 nan 4.420 nan 0.000 0.215 299 P C 1.345 178.816 177.300 0.285 0.000 1.157 299 P CA 1.652 64.851 63.100 0.165 0.000 0.874 299 P CB -0.130 31.619 31.700 0.082 0.000 0.790 300 R N -1.323 119.292 120.500 0.192 0.000 2.096 300 R HA -0.140 4.199 4.340 -0.002 0.000 0.240 300 R C 2.424 178.791 176.300 0.112 0.000 1.139 300 R CA 1.560 57.688 56.100 0.047 0.000 0.952 300 R CB -1.041 29.189 30.300 -0.117 0.000 0.854 300 R HN 0.276 nan 8.270 nan 0.000 0.436 301 F N 0.664 120.639 119.950 0.042 0.000 2.269 301 F HA -0.159 4.367 4.527 -0.002 0.000 0.301 301 F C 2.539 178.353 175.800 0.023 0.000 1.082 301 F CA 0.167 58.179 58.000 0.020 0.000 1.360 301 F CB 0.102 39.115 39.000 0.022 0.000 1.041 301 F HN 0.052 nan 8.300 nan 0.000 0.512 302 E N 0.848 121.189 120.200 0.235 0.000 2.076 302 E HA 0.009 4.358 4.350 -0.002 0.000 0.190 302 E C 1.367 178.036 176.600 0.114 0.000 0.979 302 E CA 0.483 56.975 56.400 0.154 0.000 0.807 302 E CB -0.478 29.308 29.700 0.144 0.000 0.761 302 E HN 0.221 nan 8.360 nan 0.000 0.454 308 E N 0.000 120.194 120.200 -0.010 0.000 2.725 308 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 308 E CA 0.000 nan 56.400 nan 0.000 0.976 308 E CB 0.000 nan 29.700 nan 0.000 0.812 308 E HN 0.000 nan 8.360 nan 0.000 0.440