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 2gzx_1_B DATA FIRST_RESID 2 DATA SEQUENCE LIDTHVHLND EQYDDDLSEV ITRAREAGVD RXFVVGFNKS TIERAXKLID DATA SEQUENCE EYDFLYGIIG WHPVDAIDFT EEHLEWIESL AQHPKVIGIG EXGLDYHWDK DATA SEQUENCE SPADVQKEVF RKQIALAKRL KLPIIIHNRE ATQDCIDILL EEHAEEVGGI DATA SEQUENCE XHSFSGSPEI ADIVTNKLNF YISLGGPVTF KNAKQPKEVA KHVSXERLLV DATA SEQUENCE ETDAPYLSPH PYRGKRNEPA RVTLVAEQIA ELKGLSYEEV CEQTTKNAEK DATA SEQUENCE LFN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.800 176.870 -0.116 0.000 1.165 2 L CA 0.000 54.776 54.840 -0.106 0.000 0.813 2 L CB 0.000 42.005 42.059 -0.090 0.000 0.961 3 I N 3.229 123.708 120.570 -0.152 0.000 2.465 3 I HA 0.361 4.537 4.170 0.010 0.000 0.291 3 I C -0.893 175.062 176.117 -0.270 0.000 1.014 3 I CA -0.653 60.499 61.300 -0.247 0.000 1.093 3 I CB 2.001 39.792 38.000 -0.348 0.000 1.267 3 I HN 0.532 nan 8.210 nan 0.000 0.431 4 D N 4.630 124.863 120.400 -0.278 0.000 2.422 4 D HA 0.102 4.748 4.640 0.010 0.000 0.227 4 D C 0.970 177.075 176.300 -0.324 0.000 1.190 4 D CA 0.052 53.933 54.000 -0.198 0.000 0.905 4 D CB 1.171 41.905 40.800 -0.111 0.000 1.034 4 D HN 0.474 nan 8.370 nan 0.000 0.507 5 T N 2.555 116.959 114.554 -0.251 0.000 3.025 5 T HA -0.163 4.193 4.350 0.010 0.000 0.270 5 T C 0.319 175.122 174.700 0.173 0.000 1.126 5 T CA 1.034 63.050 62.100 -0.140 0.000 1.105 5 T CB -0.239 68.672 68.868 0.073 0.000 0.884 5 T HN 0.508 nan 8.240 nan 0.000 0.522 6 H N -0.445 118.640 119.070 0.025 0.000 3.287 6 H HA 0.544 5.106 4.556 0.009 0.000 0.329 6 H C -1.676 173.653 175.328 0.002 0.000 1.130 6 H CA -0.512 55.561 56.048 0.041 0.000 1.593 6 H CB 0.874 30.725 29.762 0.148 0.000 1.916 6 H HN 0.003 nan 8.280 nan 0.000 0.503 7 V N 5.388 125.226 119.914 -0.127 0.000 2.888 7 V HA 0.311 4.437 4.120 0.010 0.000 0.309 7 V C -1.097 174.889 176.094 -0.181 0.000 1.114 7 V CA -0.550 61.728 62.300 -0.036 0.000 0.940 7 V CB 2.121 33.941 31.823 -0.005 0.000 1.021 7 V HN 0.885 nan 8.190 nan 0.000 0.426 8 H N 7.462 126.641 119.070 0.181 0.000 2.508 8 H HA 0.337 4.898 4.556 0.009 0.000 0.224 8 H C 0.978 176.432 175.328 0.209 0.000 1.723 8 H CA -0.075 56.094 56.048 0.201 0.000 1.251 8 H CB 0.804 30.761 29.762 0.324 0.000 1.627 8 H HN 0.534 nan 8.280 nan 0.000 0.543 9 L N 0.886 122.173 121.223 0.106 0.000 2.456 9 L HA -0.165 4.181 4.340 0.010 0.000 0.224 9 L C 1.561 178.502 176.870 0.120 0.000 1.148 9 L CA 0.574 55.395 54.840 -0.032 0.000 0.825 9 L CB -0.107 41.859 42.059 -0.155 0.000 0.937 9 L HN 0.374 nan 8.230 nan 0.000 0.450 10 N N -1.640 117.157 118.700 0.160 0.000 2.370 10 N HA -0.041 4.704 4.740 0.010 0.000 0.198 10 N C 0.149 175.753 175.510 0.156 0.000 1.156 10 N CA 0.018 53.142 53.050 0.124 0.000 0.839 10 N CB -0.338 38.184 38.487 0.058 0.000 0.989 10 N HN 0.163 nan 8.380 nan 0.000 0.468 11 D N 0.392 120.952 120.400 0.267 0.000 2.283 11 D HA 0.256 4.902 4.640 0.010 0.000 0.248 11 D C 1.049 177.407 176.300 0.096 0.000 1.072 11 D CA 0.094 54.195 54.000 0.169 0.000 0.929 11 D CB 1.304 42.198 40.800 0.157 0.000 1.182 11 D HN 0.303 nan 8.370 nan 0.000 0.433 12 E N 1.882 122.083 120.200 0.002 0.000 2.268 12 E HA -0.169 4.187 4.350 0.010 0.000 0.195 12 E C 1.514 178.069 176.600 -0.075 0.000 0.995 12 E CA 1.206 57.594 56.400 -0.019 0.000 0.836 12 E CB -0.853 28.828 29.700 -0.031 0.000 0.763 12 E HN 0.706 nan 8.360 nan 0.000 0.491 13 Q N -1.319 118.353 119.800 -0.213 0.000 2.452 13 Q HA 0.014 4.360 4.340 0.010 0.000 0.214 13 Q C 0.139 175.934 176.000 -0.341 0.000 0.966 13 Q CA 0.479 56.103 55.803 -0.299 0.000 0.964 13 Q CB -0.314 28.187 28.738 -0.394 0.000 0.992 13 Q HN 0.659 nan 8.270 nan 0.000 0.517 14 Y N -0.048 120.244 120.300 -0.013 0.000 2.588 14 Y HA 0.192 4.748 4.550 0.009 0.000 0.247 14 Y C 1.908 177.809 175.900 0.001 0.000 1.157 14 Y CA -0.201 57.895 58.100 -0.007 0.000 1.215 14 Y CB 0.026 38.486 38.460 0.001 0.000 1.245 14 Y HN 0.356 nan 8.280 nan 0.000 0.534 15 D N 0.491 120.958 120.400 0.112 0.000 2.178 15 D HA -0.175 4.471 4.640 0.010 0.000 0.201 15 D C 1.497 177.834 176.300 0.062 0.000 0.980 15 D CA 1.806 55.850 54.000 0.073 0.000 0.842 15 D CB -0.221 40.600 40.800 0.035 0.000 0.948 15 D HN 0.498 nan 8.370 nan 0.000 0.472 16 D N -1.641 118.794 120.400 0.058 0.000 2.355 16 D HA -0.014 4.632 4.640 0.010 0.000 0.206 16 D C 0.647 176.983 176.300 0.060 0.000 1.010 16 D CA 0.551 54.579 54.000 0.046 0.000 0.875 16 D CB 0.152 40.969 40.800 0.029 0.000 0.966 16 D HN 0.257 nan 8.370 nan 0.000 0.512 17 D N -0.367 120.089 120.400 0.093 0.000 2.454 17 D HA 0.056 4.701 4.640 0.010 0.000 0.214 17 D C 2.006 178.352 176.300 0.078 0.000 1.088 17 D CA -0.289 53.769 54.000 0.098 0.000 0.855 17 D CB 0.380 41.265 40.800 0.142 0.000 1.025 17 D HN -0.037 nan 8.370 nan 0.000 0.502 18 L N 1.185 122.458 121.223 0.085 0.000 2.056 18 L HA -0.334 4.012 4.340 0.010 0.000 0.237 18 L C 2.306 179.159 176.870 -0.027 0.000 1.106 18 L CA 2.279 57.121 54.840 0.003 0.000 0.829 18 L CB -1.450 40.632 42.059 0.037 0.000 0.924 18 L HN 0.049 nan 8.230 nan 0.000 0.447 19 S N -1.430 114.290 115.700 0.034 0.000 2.368 19 S HA -0.304 4.171 4.470 0.010 0.000 0.226 19 S C 2.112 176.717 174.600 0.008 0.000 1.044 19 S CA 2.480 60.709 58.200 0.050 0.000 1.062 19 S CB -0.555 62.696 63.200 0.086 0.000 0.931 19 S HN 0.676 nan 8.310 nan 0.000 0.440 20 E N 0.388 120.593 120.200 0.009 0.000 2.058 20 E HA -0.091 4.264 4.350 0.010 0.000 0.194 20 E C 2.226 178.806 176.600 -0.034 0.000 0.997 20 E CA 1.691 58.090 56.400 -0.003 0.000 0.801 20 E CB -1.424 28.282 29.700 0.011 0.000 0.746 20 E HN 0.546 nan 8.360 nan 0.000 0.450 21 V N 0.935 120.818 119.914 -0.052 0.000 2.287 21 V HA -0.254 3.872 4.120 0.010 0.000 0.248 21 V C 2.686 178.695 176.094 -0.140 0.000 1.053 21 V CA 1.957 64.196 62.300 -0.102 0.000 1.027 21 V CB -0.522 31.195 31.823 -0.177 0.000 0.646 21 V HN 0.586 nan 8.190 nan 0.000 0.447 22 I N 0.022 120.495 120.570 -0.161 0.000 2.163 22 I HA -0.255 3.921 4.170 0.010 0.000 0.243 22 I C 2.574 178.617 176.117 -0.123 0.000 1.085 22 I CA 1.970 63.170 61.300 -0.166 0.000 1.347 22 I CB -0.730 37.126 38.000 -0.241 0.000 1.044 22 I HN 0.327 nan 8.210 nan 0.000 0.408 23 T N 0.081 114.588 114.554 -0.079 0.000 2.720 23 T HA -0.208 4.148 4.350 0.010 0.000 0.268 23 T C 2.036 176.689 174.700 -0.079 0.000 1.037 23 T CA 1.365 63.427 62.100 -0.064 0.000 1.144 23 T CB -0.235 68.619 68.868 -0.022 0.000 0.864 23 T HN 0.166 nan 8.240 nan 0.000 0.444 24 R N 1.118 121.575 120.500 -0.072 0.000 2.083 24 R HA 0.029 4.375 4.340 0.010 0.000 0.237 24 R C 2.616 178.866 176.300 -0.084 0.000 1.137 24 R CA 1.542 57.602 56.100 -0.068 0.000 0.951 24 R CB -0.872 29.390 30.300 -0.063 0.000 0.851 24 R HN 0.417 nan 8.270 nan 0.000 0.434 25 A N 0.646 123.403 122.820 -0.106 0.000 1.877 25 A HA -0.167 4.159 4.320 0.010 0.000 0.216 25 A C 2.004 179.506 177.584 -0.137 0.000 1.186 25 A CA 1.410 53.379 52.037 -0.113 0.000 0.620 25 A CB -0.396 18.529 19.000 -0.125 0.000 0.822 25 A HN 0.135 nan 8.150 nan 0.000 0.443 26 R N -0.204 120.181 120.500 -0.192 0.000 2.091 26 R HA -0.112 4.233 4.340 0.010 0.000 0.238 26 R C 1.869 178.079 176.300 -0.150 0.000 1.136 26 R CA 1.410 57.364 56.100 -0.243 0.000 0.959 26 R CB -0.659 29.437 30.300 -0.340 0.000 0.856 26 R HN 0.572 nan 8.270 nan 0.000 0.437 27 E N 0.478 120.614 120.200 -0.107 0.000 2.150 27 E HA -0.075 4.281 4.350 0.010 0.000 0.193 27 E C 1.682 178.252 176.600 -0.051 0.000 0.985 27 E CA 1.085 57.444 56.400 -0.068 0.000 0.814 27 E CB -0.094 29.576 29.700 -0.050 0.000 0.752 27 E HN 0.274 nan 8.360 nan 0.000 0.466 28 A N -0.249 122.541 122.820 -0.051 0.000 2.235 28 A HA 0.254 4.580 4.320 0.010 0.000 0.208 28 A C 1.665 179.244 177.584 -0.007 0.000 1.172 28 A CA 1.222 53.244 52.037 -0.026 0.000 0.786 28 A CB -0.088 18.897 19.000 -0.025 0.000 0.804 28 A HN 0.303 nan 8.150 nan 0.000 0.479 29 G N -2.184 106.597 108.800 -0.031 0.000 2.211 29 G HA2 -0.183 3.783 3.960 0.010 0.000 0.201 29 G HA3 -0.183 3.783 3.960 0.010 0.000 0.201 29 G C 0.166 175.036 174.900 -0.049 0.000 0.997 29 G CA -0.063 45.026 45.100 -0.018 0.000 0.652 29 G HN 0.705 nan 8.290 nan 0.000 0.500 30 V N 2.526 122.395 119.914 -0.077 0.000 2.341 30 V HA 0.288 4.413 4.120 0.010 0.000 0.248 30 V C 1.556 177.553 176.094 -0.160 0.000 1.107 30 V CA 0.904 63.142 62.300 -0.104 0.000 1.069 30 V CB 0.794 32.555 31.823 -0.102 0.000 1.177 30 V HN 0.479 nan 8.190 nan 0.000 0.492 31 D N 4.909 125.229 120.400 -0.134 0.000 2.075 31 D HA -0.069 4.577 4.640 0.010 0.000 0.196 31 D C 1.225 177.466 176.300 -0.097 0.000 0.985 31 D CA 1.510 55.424 54.000 -0.142 0.000 0.834 31 D CB 0.410 41.170 40.800 -0.067 0.000 0.987 31 D HN 0.553 nan 8.370 nan 0.000 0.452 35 V N 3.869 123.790 119.914 0.012 0.000 2.508 35 V HA 0.403 4.529 4.120 0.010 0.000 0.281 35 V C 0.112 176.101 176.094 -0.176 0.000 1.041 35 V CA -0.481 61.758 62.300 -0.103 0.000 1.016 35 V CB 1.305 33.082 31.823 -0.076 0.000 0.984 35 V HN 0.404 nan 8.190 nan 0.000 0.478 36 V N 4.431 124.171 119.914 -0.290 0.000 2.370 36 V HA 0.663 4.789 4.120 0.010 0.000 0.283 36 V C 0.709 176.807 176.094 0.007 0.000 1.023 36 V CA -0.307 61.844 62.300 -0.249 0.000 0.857 36 V CB 1.459 32.947 31.823 -0.558 0.000 0.985 36 V HN 0.960 nan 8.190 nan 0.000 0.443 37 G N 3.474 112.257 108.800 -0.027 0.000 2.370 37 G HA2 0.594 4.559 3.960 0.010 0.000 0.317 37 G HA3 0.594 4.559 3.960 0.010 0.000 0.317 37 G C -0.386 174.471 174.900 -0.073 0.000 1.162 37 G CA -0.395 44.635 45.100 -0.118 0.000 0.922 37 G HN 0.827 nan 8.290 nan 0.000 0.454 38 F N -0.201 119.687 119.950 -0.104 0.000 2.781 38 F HA 0.482 5.014 4.527 0.009 0.000 0.322 38 F C -0.023 175.424 175.800 -0.588 0.000 1.108 38 F CA -1.236 56.646 58.000 -0.197 0.000 1.179 38 F CB 0.028 38.999 39.000 -0.048 0.000 1.072 38 F HN 0.350 nan 8.300 nan 0.000 0.545 39 N N 0.460 118.567 118.700 -0.987 0.000 2.525 39 N HA 0.199 4.945 4.740 0.010 0.000 0.270 39 N C 0.277 175.454 175.510 -0.556 0.000 1.321 39 N CA -0.852 51.570 53.050 -1.047 0.000 0.797 39 N CB 2.470 40.443 38.487 -0.857 0.000 1.529 39 N HN -0.081 nan 8.380 nan 0.000 0.491 40 K N 0.306 120.510 120.400 -0.326 0.000 1.991 40 K HA -0.156 4.170 4.320 0.010 0.000 0.212 40 K C 1.876 178.510 176.600 0.057 0.000 1.049 40 K CA 2.249 58.590 56.287 0.092 0.000 0.932 40 K CB -0.252 32.288 32.500 0.066 0.000 0.717 40 K HN 0.616 nan 8.250 nan 0.000 0.441 41 S N -0.063 115.593 115.700 -0.073 0.000 2.383 41 S HA -0.131 4.345 4.470 0.010 0.000 0.227 41 S C 2.110 176.643 174.600 -0.112 0.000 1.026 41 S CA 1.782 59.944 58.200 -0.064 0.000 0.981 41 S CB -0.883 62.268 63.200 -0.082 0.000 0.818 41 S HN 0.528 nan 8.310 nan 0.000 0.472 42 T N 0.306 114.700 114.554 -0.266 0.000 2.904 42 T HA 0.182 4.538 4.350 0.010 0.000 0.267 42 T C 1.813 176.386 174.700 -0.213 0.000 1.059 42 T CA 0.858 62.770 62.100 -0.312 0.000 1.137 42 T CB -0.696 67.757 68.868 -0.692 0.000 0.879 42 T HN 0.431 nan 8.240 nan 0.000 0.467 43 I N 0.993 121.460 120.570 -0.173 0.000 2.353 43 I HA -0.030 4.146 4.170 0.010 0.000 0.248 43 I C 2.893 178.995 176.117 -0.026 0.000 1.119 43 I CA 1.299 62.536 61.300 -0.105 0.000 1.417 43 I CB -0.279 37.673 38.000 -0.081 0.000 1.078 43 I HN 0.301 nan 8.210 nan 0.000 0.421 44 E N 0.734 120.998 120.200 0.106 0.000 2.110 44 E HA -0.280 4.076 4.350 0.010 0.000 0.193 44 E C 2.215 178.838 176.600 0.039 0.000 0.988 44 E CA 1.059 57.544 56.400 0.141 0.000 0.804 44 E CB 0.112 29.921 29.700 0.182 0.000 0.745 44 E HN 0.169 nan 8.360 nan 0.000 0.458 45 R N 0.743 121.243 120.500 0.000 0.000 2.090 45 R HA 0.053 4.399 4.340 0.010 0.000 0.228 45 R C 0.629 176.912 176.300 -0.028 0.000 1.110 45 R CA 1.063 57.156 56.100 -0.011 0.000 0.973 45 R CB -0.373 29.916 30.300 -0.017 0.000 0.869 45 R HN 0.127 nan 8.270 nan 0.000 0.440 49 L N 2.282 123.483 121.223 -0.037 0.000 2.072 49 L HA -0.024 4.322 4.340 0.010 0.000 0.205 49 L C 2.312 179.163 176.870 -0.033 0.000 1.079 49 L CA 1.579 56.429 54.840 0.016 0.000 0.752 49 L CB -0.381 41.693 42.059 0.025 0.000 0.906 49 L HN 0.273 nan 8.230 nan 0.000 0.436 50 I N -3.905 116.591 120.570 -0.124 0.000 3.083 50 I HA -0.168 4.008 4.170 0.010 0.000 0.273 50 I C 1.725 177.738 176.117 -0.173 0.000 1.297 50 I CA 1.169 62.347 61.300 -0.204 0.000 1.452 50 I CB -0.384 37.429 38.000 -0.311 0.000 1.078 50 I HN 0.259 nan 8.210 nan 0.000 0.484 51 D N 1.377 121.705 120.400 -0.121 0.000 2.262 51 D HA -0.129 4.516 4.640 0.010 0.000 0.212 51 D C 1.939 178.137 176.300 -0.170 0.000 0.964 51 D CA 0.682 54.633 54.000 -0.082 0.000 0.875 51 D CB 0.380 41.160 40.800 -0.032 0.000 0.996 51 D HN 0.535 nan 8.370 nan 0.000 0.497 52 E N -1.090 118.965 120.200 -0.241 0.000 2.285 52 E HA -0.096 4.260 4.350 0.010 0.000 0.194 52 E C -0.420 175.715 176.600 -0.775 0.000 0.997 52 E CA 0.405 56.519 56.400 -0.476 0.000 0.845 52 E CB 0.337 29.716 29.700 -0.535 0.000 0.782 52 E HN 0.168 nan 8.360 nan 0.000 0.491 53 Y N -0.082 120.027 120.300 -0.317 0.000 2.361 53 Y HA 0.138 4.693 4.550 0.009 0.000 0.337 53 Y C 0.412 175.943 175.900 -0.616 0.000 0.965 53 Y CA -0.958 56.805 58.100 -0.562 0.000 1.091 53 Y CB 1.657 39.615 38.460 -0.836 0.000 1.182 53 Y HN -0.106 nan 8.280 nan 0.000 0.450 54 D N 2.482 122.655 120.400 -0.378 0.000 2.116 54 D HA -0.253 4.392 4.640 0.010 0.000 0.193 54 D C 1.416 177.561 176.300 -0.258 0.000 0.998 54 D CA 1.979 55.841 54.000 -0.230 0.000 0.836 54 D CB -0.034 40.754 40.800 -0.019 0.000 0.951 54 D HN 0.540 nan 8.370 nan 0.000 0.449 55 F N -1.009 118.934 119.950 -0.012 0.000 2.804 55 F HA 0.316 4.849 4.527 0.010 0.000 0.303 55 F C -0.140 175.649 175.800 -0.018 0.000 1.154 55 F CA -0.576 57.433 58.000 0.016 0.000 1.401 55 F CB -0.365 38.667 39.000 0.054 0.000 1.106 55 F HN -0.162 nan 8.300 nan 0.000 0.568 56 L N 1.152 122.154 121.223 -0.369 0.000 2.282 56 L HA 0.422 4.768 4.340 0.010 0.000 0.288 56 L C -0.859 175.781 176.870 -0.384 0.000 1.033 56 L CA -1.139 53.579 54.840 -0.203 0.000 0.807 56 L CB 0.687 42.606 42.059 -0.232 0.000 1.209 56 L HN 0.069 nan 8.230 nan 0.000 0.423 57 Y N 1.092 121.410 120.300 0.031 0.000 2.549 57 Y HA 0.751 5.307 4.550 0.009 0.000 0.339 57 Y C 0.747 176.535 175.900 -0.187 0.000 1.053 57 Y CA -0.805 57.231 58.100 -0.107 0.000 1.105 57 Y CB 2.050 40.382 38.460 -0.213 0.000 1.258 57 Y HN 0.588 nan 8.280 nan 0.000 0.478 58 G N 1.528 110.246 108.800 -0.136 0.000 2.416 58 G HA2 0.695 4.660 3.960 0.010 0.000 0.329 58 G HA3 0.695 4.660 3.960 0.010 0.000 0.329 58 G C -1.474 173.286 174.900 -0.234 0.000 1.173 58 G CA -0.655 44.329 45.100 -0.193 0.000 0.929 58 G HN 0.535 nan 8.290 nan 0.000 0.475 59 I N 2.415 122.860 120.570 -0.207 0.000 2.447 59 I HA 0.409 4.585 4.170 0.010 0.000 0.287 59 I C -0.211 175.837 176.117 -0.116 0.000 1.023 59 I CA -0.721 60.471 61.300 -0.181 0.000 1.083 59 I CB 1.793 39.677 38.000 -0.194 0.000 1.245 59 I HN 0.477 nan 8.210 nan 0.000 0.434 60 I N 2.668 123.190 120.570 -0.080 0.000 2.689 60 I HA 1.060 5.235 4.170 0.010 0.000 0.299 60 I C -0.031 176.108 176.117 0.036 0.000 1.059 60 I CA -0.371 60.900 61.300 -0.049 0.000 1.055 60 I CB 2.258 40.185 38.000 -0.121 0.000 1.243 60 I HN 0.643 nan 8.210 nan 0.000 0.425 61 G N 3.104 111.969 108.800 0.107 0.000 2.393 61 G HA2 0.217 4.182 3.960 0.010 0.000 0.264 61 G HA3 0.217 4.182 3.960 0.010 0.000 0.264 61 G C -2.642 172.474 174.900 0.360 0.000 1.221 61 G CA -0.610 44.626 45.100 0.226 0.000 0.912 61 G HN 0.738 nan 8.290 nan 0.000 0.483 62 W N 1.916 123.309 121.300 0.154 0.000 2.587 62 W HA 0.414 5.082 4.660 0.013 0.000 0.324 62 W C -0.556 176.075 176.519 0.185 0.000 1.008 62 W CA -0.527 56.934 57.345 0.194 0.000 1.265 62 W CB 1.266 30.840 29.460 0.190 0.000 1.328 62 W HN 0.629 nan 8.180 nan 0.000 0.432 63 H N 7.441 126.517 119.070 0.011 0.000 3.034 63 H HA -0.031 4.531 4.556 0.009 0.000 0.324 63 H C -1.265 174.078 175.328 0.024 0.000 1.015 63 H CA 0.079 56.086 56.048 -0.068 0.000 1.429 63 H CB 1.428 31.055 29.762 -0.225 0.000 1.429 63 H HN 0.185 nan 8.280 nan 0.000 0.585 64 P HA -0.186 nan 4.420 nan 0.000 0.216 64 P C 1.671 179.124 177.300 0.255 0.000 1.150 64 P CA 0.906 64.076 63.100 0.116 0.000 0.843 64 P CB 0.264 31.955 31.700 -0.015 0.000 0.787 65 V N 1.107 121.246 119.914 0.376 0.000 2.469 65 V HA -0.163 3.963 4.120 0.010 0.000 0.251 65 V C 1.477 177.677 176.094 0.177 0.000 1.064 65 V CA 2.058 64.499 62.300 0.236 0.000 1.066 65 V CB -1.150 30.688 31.823 0.024 0.000 0.667 65 V HN 0.107 nan 8.190 nan 0.000 0.461 66 D N -0.466 120.060 120.400 0.210 0.000 2.427 66 D HA 0.334 4.980 4.640 0.010 0.000 0.224 66 D C 1.749 178.395 176.300 0.577 0.000 1.157 66 D CA 0.715 54.889 54.000 0.290 0.000 0.828 66 D CB 0.675 41.561 40.800 0.143 0.000 0.974 66 D HN 0.378 nan 8.370 nan 0.000 0.498 67 A N 1.060 124.140 122.820 0.433 0.000 1.908 67 A HA -0.167 4.158 4.320 0.010 0.000 0.218 67 A C 2.048 179.841 177.584 0.349 0.000 1.181 67 A CA 0.564 52.807 52.037 0.343 0.000 0.627 67 A CB -0.388 18.678 19.000 0.112 0.000 0.818 67 A HN 0.255 nan 8.150 nan 0.000 0.445 68 I N 0.498 121.268 120.570 0.333 0.000 2.399 68 I HA -0.203 3.973 4.170 0.010 0.000 0.254 68 I C 0.627 176.999 176.117 0.425 0.000 1.146 68 I CA 1.757 63.273 61.300 0.361 0.000 1.412 68 I CB -0.827 37.318 38.000 0.242 0.000 1.076 68 I HN 0.276 nan 8.210 nan 0.000 0.432 69 D N 0.344 121.021 120.400 0.460 0.000 2.349 69 D HA -0.052 4.594 4.640 0.010 0.000 0.224 69 D C 0.624 177.085 176.300 0.268 0.000 1.029 69 D CA -0.043 54.206 54.000 0.415 0.000 0.879 69 D CB -0.336 40.794 40.800 0.551 0.000 0.906 69 D HN 0.315 nan 8.370 nan 0.000 0.528 70 F N 2.175 122.056 119.950 -0.115 0.000 2.543 70 F HA 0.353 4.883 4.527 0.005 0.000 0.375 70 F C 0.468 176.166 175.800 -0.170 0.000 1.075 70 F CA -1.157 56.588 58.000 -0.426 0.000 1.225 70 F CB 0.028 38.831 39.000 -0.328 0.000 1.099 70 F HN -0.253 nan 8.300 nan 0.000 0.561 71 T N 1.029 115.352 114.554 -0.384 0.000 2.916 71 T HA 0.352 4.707 4.350 0.010 0.000 0.292 71 T C 0.516 175.006 174.700 -0.349 0.000 1.064 71 T CA -0.794 61.000 62.100 -0.509 0.000 1.011 71 T CB 1.748 70.312 68.868 -0.505 0.000 1.152 71 T HN 0.585 nan 8.240 nan 0.000 0.510 72 E N 0.474 120.498 120.200 -0.293 0.000 2.204 72 E HA -0.130 4.226 4.350 0.010 0.000 0.195 72 E C 1.677 178.214 176.600 -0.106 0.000 0.990 72 E CA 0.995 57.308 56.400 -0.145 0.000 0.821 72 E CB -0.050 29.579 29.700 -0.118 0.000 0.750 72 E HN 0.896 nan 8.360 nan 0.000 0.477 73 E N 0.243 120.326 120.200 -0.194 0.000 2.047 73 E HA -0.186 4.170 4.350 0.010 0.000 0.191 73 E C 1.690 178.260 176.600 -0.050 0.000 0.987 73 E CA 0.867 57.167 56.400 -0.167 0.000 0.799 73 E CB -0.057 29.462 29.700 -0.301 0.000 0.752 73 E HN 0.478 nan 8.360 nan 0.000 0.449 74 H N 0.266 119.313 119.070 -0.038 0.000 2.387 74 H HA -0.085 4.476 4.556 0.010 0.000 0.299 74 H C 2.277 177.712 175.328 0.179 0.000 1.090 74 H CA 1.103 57.205 56.048 0.089 0.000 1.332 74 H CB 0.105 29.712 29.762 -0.259 0.000 1.386 74 H HN 0.177 nan 8.280 nan 0.000 0.516 75 L N 0.736 122.062 121.223 0.172 0.000 2.027 75 L HA -0.164 4.181 4.340 0.010 0.000 0.206 75 L C 2.088 179.054 176.870 0.159 0.000 1.074 75 L CA 1.356 56.288 54.840 0.154 0.000 0.745 75 L CB -0.002 42.119 42.059 0.103 0.000 0.898 75 L HN 0.247 nan 8.230 nan 0.000 0.433 76 E N -0.443 119.841 120.200 0.140 0.000 2.077 76 E HA -0.275 4.080 4.350 0.010 0.000 0.193 76 E C 1.672 178.398 176.600 0.211 0.000 0.989 76 E CA 1.496 57.977 56.400 0.135 0.000 0.800 76 E CB -0.514 29.243 29.700 0.095 0.000 0.746 76 E HN 0.677 nan 8.360 nan 0.000 0.452 77 W N 1.881 123.216 121.300 0.058 0.000 2.332 77 W HA -0.156 4.509 4.660 0.008 0.000 0.321 77 W C 2.099 178.675 176.519 0.096 0.000 1.219 77 W CA 1.463 58.858 57.345 0.083 0.000 1.277 77 W CB -0.736 28.800 29.460 0.126 0.000 1.161 77 W HN -0.058 nan 8.180 nan 0.000 0.476 78 I N 0.571 121.181 120.570 0.067 0.000 2.264 78 I HA -0.343 3.832 4.170 0.010 0.000 0.248 78 I C 2.357 178.427 176.117 -0.078 0.000 1.111 78 I CA 1.917 63.133 61.300 -0.139 0.000 1.382 78 I CB -0.740 37.284 38.000 0.041 0.000 1.060 78 I HN 0.109 nan 8.210 nan 0.000 0.418 79 E N 0.207 120.419 120.200 0.020 0.000 2.085 79 E HA -0.252 4.104 4.350 0.010 0.000 0.194 79 E C 2.295 178.895 176.600 0.001 0.000 0.994 79 E CA 1.721 58.135 56.400 0.024 0.000 0.801 79 E CB -0.144 29.588 29.700 0.053 0.000 0.743 79 E HN 0.368 nan 8.360 nan 0.000 0.453 80 S N 0.454 116.158 115.700 0.006 0.000 2.343 80 S HA -0.125 4.350 4.470 0.010 0.000 0.219 80 S C 1.964 176.538 174.600 -0.044 0.000 1.033 80 S CA 0.738 58.943 58.200 0.008 0.000 1.014 80 S CB -0.102 63.141 63.200 0.071 0.000 0.915 80 S HN 0.128 nan 8.310 nan 0.000 0.435 81 L N 1.701 122.830 121.223 -0.157 0.000 2.127 81 L HA -0.046 4.300 4.340 0.010 0.000 0.211 81 L C 2.868 179.685 176.870 -0.089 0.000 1.089 81 L CA 1.801 56.535 54.840 -0.178 0.000 0.757 81 L CB -2.046 39.765 42.059 -0.413 0.000 0.899 81 L HN 0.463 nan 8.230 nan 0.000 0.434 82 A N -1.022 121.748 122.820 -0.083 0.000 2.139 82 A HA -0.217 4.109 4.320 0.010 0.000 0.221 82 A C 2.077 179.663 177.584 0.004 0.000 1.159 82 A CA 1.101 53.115 52.037 -0.039 0.000 0.662 82 A CB -0.333 18.654 19.000 -0.023 0.000 0.796 82 A HN 0.433 nan 8.150 nan 0.000 0.463 83 Q N -0.377 119.431 119.800 0.012 0.000 2.436 83 Q HA -0.078 4.268 4.340 0.010 0.000 0.209 83 Q C 0.410 176.437 176.000 0.045 0.000 0.965 83 Q CA 0.259 56.075 55.803 0.021 0.000 0.910 83 Q CB -0.374 28.369 28.738 0.008 0.000 0.980 83 Q HN 0.826 nan 8.270 nan 0.000 0.491 84 H N 1.726 120.766 119.070 -0.049 0.000 3.034 84 H HA -0.012 4.550 4.556 0.009 0.000 0.324 84 H C -1.683 173.623 175.328 -0.037 0.000 1.015 84 H CA -1.345 54.674 56.048 -0.050 0.000 1.429 84 H CB 1.171 30.891 29.762 -0.071 0.000 1.429 84 H HN -0.130 nan 8.280 nan 0.000 0.585 85 P HA -0.109 nan 4.420 nan 0.000 0.221 85 P C 0.932 178.362 177.300 0.217 0.000 1.145 85 P CA 1.481 64.651 63.100 0.117 0.000 0.795 85 P CB 0.328 32.036 31.700 0.013 0.000 0.775 86 K N -1.385 119.254 120.400 0.399 0.000 2.379 86 K HA 0.098 4.423 4.320 0.010 0.000 0.194 86 K C 0.005 176.614 176.600 0.015 0.000 1.031 86 K CA 0.091 56.471 56.287 0.155 0.000 1.037 86 K CB 0.104 32.563 32.500 -0.068 0.000 0.824 86 K HN -0.120 nan 8.250 nan 0.000 0.516 87 V N 3.425 123.318 119.914 -0.036 0.000 2.415 87 V HA 0.029 4.154 4.120 0.010 0.000 0.267 87 V C 1.030 177.079 176.094 -0.075 0.000 1.042 87 V CA 0.231 62.466 62.300 -0.109 0.000 1.000 87 V CB 0.423 32.186 31.823 -0.100 0.000 1.015 87 V HN 0.270 nan 8.190 nan 0.000 0.478 88 I N 2.360 122.828 120.570 -0.171 0.000 3.968 88 I HA 0.624 4.800 4.170 0.010 0.000 0.328 88 I C 0.731 176.814 176.117 -0.056 0.000 1.290 88 I CA 0.180 61.379 61.300 -0.168 0.000 1.163 88 I CB 0.505 38.239 38.000 -0.443 0.000 1.024 88 I HN 0.568 nan 8.210 nan 0.000 0.413 89 G N 1.506 110.249 108.800 -0.095 0.000 2.677 89 G HA2 0.546 4.512 3.960 0.010 0.000 0.291 89 G HA3 0.546 4.512 3.960 0.010 0.000 0.291 89 G C -1.485 173.420 174.900 0.009 0.000 1.435 89 G CA -0.485 44.641 45.100 0.042 0.000 0.826 89 G HN -0.008 nan 8.290 nan 0.000 0.491 90 I N 1.486 122.092 120.570 0.060 0.000 2.330 90 I HA 0.685 4.860 4.170 0.010 0.000 0.289 90 I C 0.685 176.862 176.117 0.100 0.000 1.001 90 I CA -0.362 60.981 61.300 0.071 0.000 1.193 90 I CB 0.395 38.450 38.000 0.091 0.000 1.345 90 I HN 0.792 nan 8.210 nan 0.000 0.461 91 G N 3.845 112.696 108.800 0.084 0.000 2.645 91 G HA2 0.533 4.499 3.960 0.010 0.000 0.292 91 G HA3 0.533 4.499 3.960 0.010 0.000 0.292 91 G C -0.790 174.168 174.900 0.096 0.000 1.415 91 G CA -0.437 44.717 45.100 0.091 0.000 0.785 91 G HN 0.550 nan 8.290 nan 0.000 0.483 95 L N 0.852 121.831 121.223 -0.407 0.000 2.371 95 L HA 0.792 5.138 4.340 0.010 0.000 0.262 95 L C -1.440 175.307 176.870 -0.205 0.000 1.006 95 L CA -0.975 53.710 54.840 -0.258 0.000 0.818 95 L CB 2.014 43.855 42.059 -0.364 0.000 1.354 95 L HN 0.641 nan 8.230 nan 0.000 0.415 96 D N 0.828 121.174 120.400 -0.090 0.000 2.478 96 D HA 0.195 4.840 4.640 0.010 0.000 0.240 96 D C -0.811 175.635 176.300 0.244 0.000 1.364 96 D CA -0.156 53.897 54.000 0.087 0.000 0.987 96 D CB 0.918 41.939 40.800 0.369 0.000 1.328 96 D HN 0.295 nan 8.370 nan 0.000 0.584 97 Y N 1.715 122.080 120.300 0.110 0.000 2.532 97 Y HA 0.125 4.680 4.550 0.009 0.000 0.283 97 Y C 1.667 177.574 175.900 0.011 0.000 1.181 97 Y CA -0.203 57.936 58.100 0.066 0.000 1.256 97 Y CB -0.440 38.040 38.460 0.033 0.000 1.112 97 Y HN 0.571 nan 8.280 nan 0.000 0.521 98 H N -1.577 117.497 119.070 0.006 0.000 2.448 98 H HA 0.060 4.621 4.556 0.009 0.000 0.292 98 H C -0.267 174.799 175.328 -0.438 0.000 1.035 98 H CA 0.584 56.439 56.048 -0.322 0.000 1.349 98 H CB 0.264 29.663 29.762 -0.606 0.000 1.425 98 H HN 0.096 nan 8.280 nan 0.000 0.539 99 W N -0.073 121.299 121.300 0.120 0.000 2.576 99 W HA 0.336 5.001 4.660 0.008 0.000 0.360 99 W C 0.150 176.705 176.519 0.060 0.000 1.109 99 W CA -0.793 56.584 57.345 0.052 0.000 1.237 99 W CB 0.905 30.421 29.460 0.093 0.000 1.369 99 W HN -0.065 nan 8.180 nan 0.000 0.609 100 D N 0.225 120.792 120.400 0.279 0.000 2.501 100 D HA -0.009 4.637 4.640 0.010 0.000 0.224 100 D C 1.564 177.964 176.300 0.165 0.000 1.202 100 D CA 0.006 54.109 54.000 0.172 0.000 0.829 100 D CB 0.343 41.200 40.800 0.095 0.000 1.023 100 D HN 0.429 nan 8.370 nan 0.000 0.499 101 K N 0.486 121.003 120.400 0.195 0.000 2.063 101 K HA -0.045 4.281 4.320 0.010 0.000 0.208 101 K C 0.122 176.811 176.600 0.149 0.000 1.048 101 K CA 0.957 57.331 56.287 0.144 0.000 0.928 101 K CB 0.286 32.853 32.500 0.113 0.000 0.713 101 K HN -0.150 nan 8.250 nan 0.000 0.442 102 S N 1.994 117.799 115.700 0.175 0.000 2.498 102 S HA 0.375 4.850 4.470 0.010 0.000 0.317 102 S C -2.616 172.077 174.600 0.155 0.000 1.090 102 S CA -1.372 56.930 58.200 0.169 0.000 1.089 102 S CB 1.998 65.312 63.200 0.190 0.000 0.997 102 S HN 0.078 nan 8.310 nan 0.000 0.470 103 P HA 0.165 nan 4.420 nan 0.000 0.269 103 P C 0.565 177.925 177.300 0.100 0.000 1.209 103 P CA -0.153 62.998 63.100 0.086 0.000 0.776 103 P CB 0.495 32.234 31.700 0.067 0.000 0.876 104 A N 3.786 126.647 122.820 0.068 0.000 1.903 104 A HA -0.271 4.055 4.320 0.010 0.000 0.219 104 A C 1.831 179.490 177.584 0.124 0.000 1.191 104 A CA 2.287 54.401 52.037 0.128 0.000 0.638 104 A CB -1.459 17.490 19.000 -0.085 0.000 0.823 104 A HN 0.731 nan 8.150 nan 0.000 0.451 105 D N -0.141 120.300 120.400 0.068 0.000 2.149 105 D HA -0.144 4.502 4.640 0.010 0.000 0.198 105 D C 1.817 178.152 176.300 0.058 0.000 0.990 105 D CA 1.883 55.922 54.000 0.064 0.000 0.839 105 D CB -0.647 40.182 40.800 0.048 0.000 0.948 105 D HN 0.306 nan 8.370 nan 0.000 0.460 106 V N 1.063 121.008 119.914 0.052 0.000 2.379 106 V HA -0.229 3.897 4.120 0.010 0.000 0.245 106 V C 2.783 178.831 176.094 -0.076 0.000 1.044 106 V CA 1.536 63.831 62.300 -0.008 0.000 1.036 106 V CB -0.691 31.158 31.823 0.044 0.000 0.664 106 V HN 0.158 nan 8.190 nan 0.000 0.453 107 Q N 0.029 119.852 119.800 0.038 0.000 2.096 107 Q HA -0.249 4.097 4.340 0.010 0.000 0.204 107 Q C 2.362 178.425 176.000 0.105 0.000 0.982 107 Q CA 1.682 57.528 55.803 0.072 0.000 0.850 107 Q CB -0.222 28.617 28.738 0.168 0.000 0.901 107 Q HN 0.603 nan 8.270 nan 0.000 0.422 108 K N 0.592 121.078 120.400 0.144 0.000 2.097 108 K HA -0.207 4.119 4.320 0.010 0.000 0.206 108 K C 2.039 178.706 176.600 0.112 0.000 1.049 108 K CA 1.323 57.721 56.287 0.185 0.000 0.933 108 K CB -0.069 32.520 32.500 0.150 0.000 0.717 108 K HN 0.251 nan 8.250 nan 0.000 0.442 109 E N 0.863 121.075 120.200 0.021 0.000 2.051 109 E HA -0.170 4.186 4.350 0.010 0.000 0.192 109 E C 1.847 178.416 176.600 -0.052 0.000 0.991 109 E CA 1.188 57.578 56.400 -0.016 0.000 0.799 109 E CB 0.168 29.845 29.700 -0.039 0.000 0.748 109 E HN 0.024 nan 8.360 nan 0.000 0.449 110 V N 1.216 121.006 119.914 -0.206 0.000 2.515 110 V HA -0.188 3.937 4.120 0.010 0.000 0.250 110 V C 2.144 178.316 176.094 0.130 0.000 1.058 110 V CA 1.401 63.591 62.300 -0.184 0.000 1.064 110 V CB -0.709 30.888 31.823 -0.376 0.000 0.675 110 V HN 0.368 nan 8.190 nan 0.000 0.461 111 F N 1.909 121.849 119.950 -0.016 0.000 2.102 111 F HA -0.108 4.425 4.527 0.010 0.000 0.298 111 F C 2.522 178.352 175.800 0.049 0.000 1.105 111 F CA 1.629 59.653 58.000 0.039 0.000 1.239 111 F CB -0.626 38.396 39.000 0.037 0.000 0.991 111 F HN 0.079 nan 8.300 nan 0.000 0.474 112 R N 0.328 120.874 120.500 0.077 0.000 2.092 112 R HA -0.129 4.217 4.340 0.010 0.000 0.231 112 R C 2.207 178.535 176.300 0.046 0.000 1.119 112 R CA 1.420 57.494 56.100 -0.043 0.000 0.970 112 R CB -0.347 29.928 30.300 -0.042 0.000 0.864 112 R HN 0.275 nan 8.270 nan 0.000 0.440 113 K N 0.825 121.282 120.400 0.095 0.000 2.063 113 K HA -0.195 4.131 4.320 0.010 0.000 0.208 113 K C 2.189 178.869 176.600 0.134 0.000 1.048 113 K CA 1.484 57.841 56.287 0.117 0.000 0.928 113 K CB -0.039 32.554 32.500 0.156 0.000 0.713 113 K HN 0.292 nan 8.250 nan 0.000 0.442 114 Q N 0.405 120.311 119.800 0.177 0.000 2.172 114 Q HA -0.062 4.284 4.340 0.010 0.000 0.200 114 Q C 2.143 178.244 176.000 0.168 0.000 0.964 114 Q CA 0.948 56.868 55.803 0.196 0.000 0.855 114 Q CB -0.029 28.866 28.738 0.262 0.000 0.918 114 Q HN 0.345 nan 8.270 nan 0.000 0.444 115 I N 0.699 121.357 120.570 0.146 0.000 2.226 115 I HA -0.278 3.897 4.170 0.010 0.000 0.245 115 I C 2.407 178.572 176.117 0.081 0.000 1.100 115 I CA 0.940 62.301 61.300 0.102 0.000 1.374 115 I CB -0.380 37.620 38.000 -0.000 0.000 1.057 115 I HN 0.162 nan 8.210 nan 0.000 0.413 116 A N 0.764 123.625 122.820 0.069 0.000 1.902 116 A HA -0.225 4.101 4.320 0.010 0.000 0.217 116 A C 2.238 179.863 177.584 0.069 0.000 1.181 116 A CA 1.547 53.621 52.037 0.062 0.000 0.623 116 A CB -0.763 18.272 19.000 0.058 0.000 0.818 116 A HN 0.394 nan 8.150 nan 0.000 0.443 117 L N -0.019 121.255 121.223 0.085 0.000 1.994 117 L HA -0.069 4.277 4.340 0.010 0.000 0.208 117 L C 2.610 179.525 176.870 0.073 0.000 1.071 117 L CA 2.432 57.322 54.840 0.083 0.000 0.745 117 L CB -1.099 41.021 42.059 0.103 0.000 0.892 117 L HN 0.328 nan 8.230 nan 0.000 0.431 118 A N -0.679 122.192 122.820 0.085 0.000 1.978 118 A HA -0.252 4.073 4.320 0.010 0.000 0.220 118 A C 2.337 179.955 177.584 0.057 0.000 1.170 118 A CA 2.058 54.139 52.037 0.074 0.000 0.636 118 A CB -0.580 18.476 19.000 0.094 0.000 0.810 118 A HN 0.575 nan 8.150 nan 0.000 0.448 119 K N -0.823 119.612 120.400 0.058 0.000 2.148 119 K HA -0.053 4.273 4.320 0.010 0.000 0.204 119 K C 2.230 178.851 176.600 0.036 0.000 1.050 119 K CA 1.112 57.427 56.287 0.046 0.000 0.942 119 K CB -0.123 32.405 32.500 0.047 0.000 0.724 119 K HN 0.406 nan 8.250 nan 0.000 0.446 120 R N 0.410 120.933 120.500 0.039 0.000 2.115 120 R HA 0.009 4.354 4.340 0.010 0.000 0.226 120 R C 2.005 178.321 176.300 0.028 0.000 1.100 120 R CA 0.829 56.949 56.100 0.032 0.000 0.980 120 R CB -0.056 30.265 30.300 0.036 0.000 0.875 120 R HN 0.162 nan 8.270 nan 0.000 0.445 121 L N 0.186 121.428 121.223 0.031 0.000 2.446 121 L HA 0.080 4.426 4.340 0.010 0.000 0.219 121 L C 0.168 177.050 176.870 0.020 0.000 1.116 121 L CA 0.219 55.074 54.840 0.026 0.000 0.844 121 L CB 0.022 42.098 42.059 0.028 0.000 0.970 121 L HN 0.016 nan 8.230 nan 0.000 0.457 122 K N 0.761 121.173 120.400 0.021 0.000 3.162 122 K HA -0.142 4.183 4.320 0.010 0.000 0.268 122 K C -0.822 175.782 176.600 0.006 0.000 1.062 122 K CA 0.431 56.725 56.287 0.012 0.000 0.769 122 K CB -1.627 30.877 32.500 0.008 0.000 1.274 122 K HN 0.200 nan 8.250 nan 0.000 0.478 123 L N 0.456 121.687 121.223 0.013 0.000 2.354 123 L HA 0.578 4.924 4.340 0.010 0.000 0.269 123 L C -1.946 174.923 176.870 -0.001 0.000 1.005 123 L CA -2.458 52.390 54.840 0.012 0.000 0.819 123 L CB 1.753 43.830 42.059 0.031 0.000 1.311 123 L HN -0.109 nan 8.230 nan 0.000 0.423 124 P HA 0.186 nan 4.420 nan 0.000 0.272 124 P C -1.080 176.212 177.300 -0.013 0.000 1.230 124 P CA -0.119 62.909 63.100 -0.119 0.000 0.788 124 P CB 0.920 32.434 31.700 -0.310 0.000 0.949 125 I N -1.289 119.254 120.570 -0.044 0.000 2.493 125 I HA 0.544 4.719 4.170 0.010 0.000 0.298 125 I C -0.553 175.635 176.117 0.118 0.000 0.998 125 I CA -1.416 59.942 61.300 0.097 0.000 1.137 125 I CB 1.479 39.610 38.000 0.218 0.000 1.310 125 I HN -0.011 nan 8.210 nan 0.000 0.445 126 I N 6.686 127.360 120.570 0.173 0.000 2.339 126 I HA 0.399 4.575 4.170 0.010 0.000 0.290 126 I C 0.088 176.327 176.117 0.203 0.000 0.994 126 I CA -0.484 60.937 61.300 0.201 0.000 1.191 126 I CB 1.463 39.573 38.000 0.183 0.000 1.343 126 I HN 0.487 nan 8.210 nan 0.000 0.458 127 I N 2.652 123.374 120.570 0.253 0.000 2.441 127 I HA 0.553 4.729 4.170 0.010 0.000 0.295 127 I C -0.761 175.481 176.117 0.209 0.000 0.994 127 I CA -0.760 60.650 61.300 0.185 0.000 1.144 127 I CB 1.698 39.834 38.000 0.227 0.000 1.314 127 I HN 0.556 nan 8.210 nan 0.000 0.445 128 H N 4.842 123.894 119.070 -0.030 0.000 2.488 128 H HA 0.505 5.067 4.556 0.009 0.000 0.322 128 H C -1.128 174.128 175.328 -0.119 0.000 1.078 128 H CA -0.267 55.776 56.048 -0.007 0.000 1.260 128 H CB 1.229 30.858 29.762 -0.223 0.000 1.425 128 H HN 0.784 nan 8.280 nan 0.000 0.471 129 N N 3.743 122.173 118.700 -0.450 0.000 2.480 129 N HA 0.231 4.976 4.740 0.010 0.000 0.289 129 N C -1.754 173.500 175.510 -0.427 0.000 1.073 129 N CA -0.831 52.008 53.050 -0.351 0.000 0.885 129 N CB 1.076 39.473 38.487 -0.150 0.000 1.421 129 N HN 0.679 nan 8.380 nan 0.000 0.503 130 R N 2.923 123.213 120.500 -0.350 0.000 2.422 130 R HA 0.256 4.601 4.340 0.010 0.000 0.307 130 R C -0.667 175.535 176.300 -0.163 0.000 1.004 130 R CA -0.200 55.760 56.100 -0.233 0.000 0.882 130 R CB 0.303 30.535 30.300 -0.115 0.000 1.164 130 R HN 0.769 nan 8.270 nan 0.000 0.489 131 E N 1.978 122.101 120.200 -0.128 0.000 2.722 131 E HA -0.268 4.087 4.350 0.010 0.000 0.265 131 E C -0.518 176.038 176.600 -0.072 0.000 1.081 131 E CA 0.901 57.270 56.400 -0.052 0.000 0.781 131 E CB -0.824 28.901 29.700 0.041 0.000 1.372 131 E HN 0.647 nan 8.360 nan 0.000 0.423 132 A N -0.563 122.125 122.820 -0.219 0.000 2.568 132 A HA 0.283 4.608 4.320 0.010 0.000 0.287 132 A C 1.369 178.876 177.584 -0.128 0.000 0.967 132 A CA 0.267 52.119 52.037 -0.309 0.000 1.004 132 A CB 0.281 18.709 19.000 -0.953 0.000 1.233 132 A HN 0.148 nan 8.150 nan 0.000 0.513 133 T N 0.275 114.788 114.554 -0.068 0.000 2.565 133 T HA -0.313 4.043 4.350 0.010 0.000 0.265 133 T C 1.966 176.678 174.700 0.021 0.000 1.082 133 T CA 2.337 64.428 62.100 -0.016 0.000 1.173 133 T CB -0.199 68.657 68.868 -0.020 0.000 0.864 133 T HN 0.519 nan 8.240 nan 0.000 0.425 134 Q N 0.924 120.740 119.800 0.027 0.000 2.170 134 Q HA -0.114 4.232 4.340 0.010 0.000 0.203 134 Q C 1.843 177.872 176.000 0.049 0.000 0.976 134 Q CA 1.521 57.345 55.803 0.036 0.000 0.858 134 Q CB -0.508 28.251 28.738 0.035 0.000 0.907 134 Q HN 0.434 nan 8.270 nan 0.000 0.433 135 D N -1.247 119.197 120.400 0.074 0.000 2.117 135 D HA -0.120 4.526 4.640 0.010 0.000 0.198 135 D C 1.755 178.123 176.300 0.112 0.000 0.982 135 D CA 1.105 55.170 54.000 0.109 0.000 0.828 135 D CB -0.418 40.493 40.800 0.186 0.000 0.967 135 D HN 0.304 nan 8.370 nan 0.000 0.464 136 C N 0.617 119.977 119.300 0.101 0.000 2.432 136 C HA -0.093 4.373 4.460 0.010 0.000 0.277 136 C C 2.653 177.718 174.990 0.125 0.000 1.249 136 C CA 0.043 59.181 59.018 0.201 0.000 1.725 136 C CB -0.702 27.109 27.740 0.118 0.000 2.028 136 C HN 0.346 nan 8.230 nan 0.000 0.477 137 I N 1.239 121.836 120.570 0.045 0.000 2.286 137 I HA -0.140 4.036 4.170 0.010 0.000 0.248 137 I C 2.097 178.184 176.117 -0.050 0.000 1.115 137 I CA 1.752 63.039 61.300 -0.021 0.000 1.392 137 I CB -1.477 36.515 38.000 -0.013 0.000 1.065 137 I HN 0.397 nan 8.210 nan 0.000 0.418 138 D N 0.796 121.183 120.400 -0.021 0.000 2.117 138 D HA -0.121 4.525 4.640 0.010 0.000 0.197 138 D C 2.376 178.627 176.300 -0.081 0.000 0.987 138 D CA 1.119 55.093 54.000 -0.042 0.000 0.829 138 D CB -0.017 40.778 40.800 -0.010 0.000 0.961 138 D HN 0.330 nan 8.370 nan 0.000 0.460 139 I N 0.491 121.014 120.570 -0.078 0.000 2.286 139 I HA -0.198 3.978 4.170 0.010 0.000 0.245 139 I C 2.389 178.341 176.117 -0.276 0.000 1.104 139 I CA 0.509 61.697 61.300 -0.186 0.000 1.397 139 I CB -0.075 37.769 38.000 -0.260 0.000 1.072 139 I HN -0.052 nan 8.210 nan 0.000 0.417 140 L N 0.155 121.231 121.223 -0.245 0.000 2.079 140 L HA -0.238 4.108 4.340 0.010 0.000 0.210 140 L C 2.467 179.193 176.870 -0.242 0.000 1.081 140 L CA 1.385 56.067 54.840 -0.263 0.000 0.752 140 L CB -0.416 41.475 42.059 -0.281 0.000 0.896 140 L HN 0.263 nan 8.230 nan 0.000 0.433 141 L N -0.913 120.177 121.223 -0.221 0.000 2.044 141 L HA -0.161 4.184 4.340 0.010 0.000 0.205 141 L C 2.526 179.200 176.870 -0.327 0.000 1.075 141 L CA 1.141 55.837 54.840 -0.239 0.000 0.747 141 L CB -0.398 41.552 42.059 -0.182 0.000 0.903 141 L HN 0.212 nan 8.230 nan 0.000 0.435 142 E N -0.102 119.948 120.200 -0.250 0.000 2.085 142 E HA -0.203 4.153 4.350 0.010 0.000 0.194 142 E C 1.538 177.999 176.600 -0.231 0.000 0.994 142 E CA 0.986 57.245 56.400 -0.234 0.000 0.801 142 E CB 0.064 29.680 29.700 -0.140 0.000 0.743 142 E HN 0.348 nan 8.360 nan 0.000 0.453 143 E N 0.209 120.298 120.200 -0.185 0.000 2.445 143 E HA -0.031 4.324 4.350 0.010 0.000 0.189 143 E C -0.532 176.078 176.600 0.016 0.000 1.069 143 E CA 0.085 56.435 56.400 -0.084 0.000 0.871 143 E CB -0.110 29.516 29.700 -0.124 0.000 0.991 143 E HN 0.293 nan 8.360 nan 0.000 0.481 144 H N -0.443 118.596 119.070 -0.053 0.000 2.592 144 H HA -0.199 4.362 4.556 0.008 0.000 0.323 144 H C 1.100 176.430 175.328 0.003 0.000 1.117 144 H CA 0.692 56.724 56.048 -0.026 0.000 1.120 144 H CB -1.488 28.267 29.762 -0.012 0.000 1.561 144 H HN 0.278 nan 8.280 nan 0.000 0.409 145 A N 1.167 124.020 122.820 0.055 0.000 2.121 145 A HA -0.156 4.170 4.320 0.010 0.000 0.218 145 A C 2.214 179.971 177.584 0.288 0.000 1.154 145 A CA 1.151 53.276 52.037 0.148 0.000 0.679 145 A CB -0.088 18.957 19.000 0.075 0.000 0.795 145 A HN 0.677 nan 8.150 nan 0.000 0.458 146 E N 0.692 121.012 120.200 0.199 0.000 2.331 146 E HA -0.262 4.093 4.350 0.010 0.000 0.199 146 E C 1.498 178.200 176.600 0.170 0.000 1.008 146 E CA 1.416 57.950 56.400 0.223 0.000 0.843 146 E CB -0.473 29.306 29.700 0.132 0.000 0.761 146 E HN 0.816 nan 8.360 nan 0.000 0.507 147 E N 1.119 121.405 120.200 0.144 0.000 2.274 147 E HA -0.112 4.244 4.350 0.010 0.000 0.194 147 E C 1.959 178.600 176.600 0.069 0.000 0.996 147 E CA 1.359 57.811 56.400 0.086 0.000 0.840 147 E CB 0.285 30.025 29.700 0.067 0.000 0.772 147 E HN 0.320 nan 8.360 nan 0.000 0.491 148 V N -3.461 116.510 119.914 0.096 0.000 3.307 148 V HA 0.425 4.550 4.120 0.010 0.000 0.244 148 V C 0.998 177.062 176.094 -0.049 0.000 1.196 148 V CA 0.161 62.482 62.300 0.035 0.000 1.132 148 V CB -0.055 31.801 31.823 0.055 0.000 0.875 148 V HN 0.262 nan 8.190 nan 0.000 0.468 149 G N -0.535 108.249 108.800 -0.027 0.000 2.814 149 G HA2 0.427 4.392 3.960 0.010 0.000 0.677 149 G HA3 0.427 4.392 3.960 0.010 0.000 0.677 149 G C 0.039 174.320 174.900 -1.032 0.000 1.429 149 G CA -0.382 44.495 45.100 -0.371 0.000 0.868 149 G HN 1.961 nan 8.290 nan 0.000 0.553 150 G N -1.357 106.494 108.800 -1.582 0.000 2.335 150 G HA2 0.642 4.608 3.960 0.010 0.000 0.291 150 G HA3 0.642 4.608 3.960 0.010 0.000 0.291 150 G C -0.812 173.696 174.900 -0.652 0.000 1.261 150 G CA -0.103 44.285 45.100 -1.185 0.000 0.871 150 G HN 1.340 nan 8.290 nan 0.000 0.491 154 S N 3.299 118.745 115.700 -0.423 0.000 3.521 154 S HA -0.265 4.211 4.470 0.010 0.000 0.362 154 S C 0.166 174.646 174.600 -0.199 0.000 1.044 154 S CA 0.619 58.569 58.200 -0.417 0.000 1.091 154 S CB -1.791 60.953 63.200 -0.761 0.000 0.908 154 S HN 0.666 nan 8.310 nan 0.000 0.473 155 F N 2.033 121.862 119.950 -0.202 0.000 2.460 155 F HA -0.009 4.523 4.527 0.009 0.000 0.413 155 F C 1.172 176.890 175.800 -0.137 0.000 0.967 155 F CA 0.956 58.878 58.000 -0.130 0.000 1.122 155 F CB 0.330 39.299 39.000 -0.051 0.000 0.927 155 F HN 0.439 nan 8.300 nan 0.000 0.527 156 S N 3.828 119.284 115.700 -0.407 0.000 2.588 156 S HA 0.383 4.859 4.470 0.010 0.000 0.245 156 S C 0.569 174.784 174.600 -0.642 0.000 1.021 156 S CA -0.166 57.759 58.200 -0.458 0.000 1.006 156 S CB 0.332 63.364 63.200 -0.280 0.000 0.830 156 S HN 0.778 nan 8.310 nan 0.000 0.468 157 G N 0.986 108.965 108.800 -1.368 0.000 2.543 157 G HA2 0.628 4.594 3.960 0.010 0.000 0.267 157 G HA3 0.628 4.594 3.960 0.010 0.000 0.267 157 G C -0.515 173.967 174.900 -0.696 0.000 1.406 157 G CA -0.667 43.830 45.100 -1.004 0.000 1.048 157 G HN 0.386 nan 8.290 nan 0.000 0.548 158 S N -0.207 115.302 115.700 -0.317 0.000 2.704 158 S HA 0.452 4.928 4.470 0.010 0.000 0.305 158 S C -1.730 172.851 174.600 -0.031 0.000 1.107 158 S CA -0.885 57.221 58.200 -0.157 0.000 0.993 158 S CB 2.344 65.482 63.200 -0.103 0.000 1.110 158 S HN 0.269 nan 8.310 nan 0.000 0.534 159 P HA -0.149 nan 4.420 nan 0.000 0.216 159 P C 1.150 178.375 177.300 -0.125 0.000 1.153 159 P CA 1.189 64.182 63.100 -0.179 0.000 0.858 159 P CB 0.145 31.596 31.700 -0.414 0.000 0.789 160 E N -0.505 119.642 120.200 -0.089 0.000 2.031 160 E HA -0.143 4.213 4.350 0.010 0.000 0.193 160 E C 2.089 178.713 176.600 0.040 0.000 0.994 160 E CA 1.067 57.448 56.400 -0.031 0.000 0.800 160 E CB -1.094 28.587 29.700 -0.032 0.000 0.752 160 E HN 0.227 nan 8.360 nan 0.000 0.447 161 I N 1.420 122.041 120.570 0.085 0.000 2.264 161 I HA -0.215 3.961 4.170 0.010 0.000 0.248 161 I C 2.421 178.657 176.117 0.199 0.000 1.111 161 I CA 1.102 62.497 61.300 0.159 0.000 1.382 161 I CB -1.487 36.663 38.000 0.250 0.000 1.060 161 I HN -0.037 nan 8.210 nan 0.000 0.418 162 A N 0.815 123.815 122.820 0.301 0.000 1.917 162 A HA -0.243 4.083 4.320 0.010 0.000 0.219 162 A C 1.984 179.610 177.584 0.069 0.000 1.182 162 A CA 2.111 54.260 52.037 0.187 0.000 0.633 162 A CB -0.666 18.547 19.000 0.355 0.000 0.819 162 A HN 0.379 nan 8.150 nan 0.000 0.448 163 D N -0.176 120.292 120.400 0.113 0.000 2.178 163 D HA -0.105 4.541 4.640 0.010 0.000 0.201 163 D C 1.845 178.153 176.300 0.014 0.000 0.980 163 D CA 1.072 55.122 54.000 0.082 0.000 0.842 163 D CB -0.276 40.593 40.800 0.116 0.000 0.948 163 D HN 0.569 nan 8.370 nan 0.000 0.472 164 I N 0.285 120.856 120.570 0.001 0.000 2.233 164 I HA -0.200 3.976 4.170 0.010 0.000 0.243 164 I C 2.435 178.503 176.117 -0.081 0.000 1.093 164 I CA 0.495 61.774 61.300 -0.035 0.000 1.380 164 I CB -0.126 37.855 38.000 -0.032 0.000 1.067 164 I HN -0.133 nan 8.210 nan 0.000 0.413 165 V N 0.149 119.994 119.914 -0.114 0.000 2.332 165 V HA -0.323 3.802 4.120 0.010 0.000 0.248 165 V C 2.518 178.546 176.094 -0.110 0.000 1.055 165 V CA 2.564 64.755 62.300 -0.182 0.000 1.038 165 V CB -0.771 30.879 31.823 -0.289 0.000 0.651 165 V HN 0.483 nan 8.190 nan 0.000 0.450 166 T N -0.820 113.677 114.554 -0.095 0.000 2.851 166 T HA -0.089 4.267 4.350 0.010 0.000 0.262 166 T C 1.647 176.303 174.700 -0.074 0.000 1.043 166 T CA 2.015 64.060 62.100 -0.091 0.000 1.140 166 T CB -0.192 68.623 68.868 -0.088 0.000 0.872 166 T HN 0.654 nan 8.240 nan 0.000 0.446 167 N N -0.223 118.447 118.700 -0.050 0.000 2.333 167 N HA 0.116 4.862 4.740 0.010 0.000 0.183 167 N C 2.399 177.890 175.510 -0.031 0.000 1.030 167 N CA 0.875 53.902 53.050 -0.038 0.000 0.867 167 N CB -0.098 38.375 38.487 -0.024 0.000 1.027 167 N HN 0.264 nan 8.380 nan 0.000 0.435 168 K N 1.385 121.763 120.400 -0.037 0.000 2.031 168 K HA 0.087 4.413 4.320 0.010 0.000 0.205 168 K C 1.786 178.363 176.600 -0.038 0.000 1.049 168 K CA 0.903 57.168 56.287 -0.037 0.000 0.939 168 K CB -1.118 31.351 32.500 -0.051 0.000 0.717 168 K HN 0.096 nan 8.250 nan 0.000 0.438 169 L N -0.844 120.339 121.223 -0.068 0.000 2.416 169 L HA 0.116 4.462 4.340 0.010 0.000 0.216 169 L C 1.670 178.613 176.870 0.121 0.000 1.098 169 L CA 0.692 55.497 54.840 -0.059 0.000 0.840 169 L CB -0.474 41.382 42.059 -0.338 0.000 0.981 169 L HN 0.704 nan 8.230 nan 0.000 0.462 170 N N -0.365 118.374 118.700 0.065 0.000 2.754 170 N HA -0.242 4.503 4.740 0.010 0.000 0.248 170 N C -0.009 175.585 175.510 0.140 0.000 1.093 170 N CA 0.979 54.055 53.050 0.044 0.000 0.699 170 N CB -2.652 35.855 38.487 0.034 0.000 1.016 170 N HN 0.088 nan 8.380 nan 0.000 0.552 171 F N -0.908 118.966 119.950 -0.126 0.000 2.380 171 F HA 0.813 5.346 4.527 0.009 0.000 0.319 171 F C 0.967 176.683 175.800 -0.140 0.000 1.113 171 F CA -1.280 56.686 58.000 -0.057 0.000 1.056 171 F CB 0.611 39.587 39.000 -0.039 0.000 1.289 171 F HN 0.329 nan 8.300 nan 0.000 0.515 172 Y N 0.423 120.742 120.300 0.031 0.000 2.545 172 Y HA 0.599 5.154 4.550 0.009 0.000 0.324 172 Y C -0.120 175.774 175.900 -0.009 0.000 1.220 172 Y CA -0.764 57.330 58.100 -0.011 0.000 1.290 172 Y CB 0.942 39.376 38.460 -0.042 0.000 1.355 172 Y HN 0.146 nan 8.280 nan 0.000 0.516 173 I N 0.908 121.558 120.570 0.133 0.000 2.447 173 I HA 0.255 4.431 4.170 0.010 0.000 0.287 173 I C -0.654 175.533 176.117 0.116 0.000 1.023 173 I CA -0.491 60.829 61.300 0.035 0.000 1.083 173 I CB 1.779 39.736 38.000 -0.072 0.000 1.245 173 I HN 0.411 nan 8.210 nan 0.000 0.434 174 S N 6.150 121.925 115.700 0.126 0.000 2.525 174 S HA 0.747 5.223 4.470 0.010 0.000 0.290 174 S C -0.882 173.769 174.600 0.084 0.000 1.152 174 S CA -0.427 57.844 58.200 0.120 0.000 1.072 174 S CB 0.890 64.182 63.200 0.154 0.000 1.027 174 S HN 0.343 nan 8.310 nan 0.000 0.500 175 L N 3.277 124.534 121.223 0.058 0.000 2.381 175 L HA 0.800 5.146 4.340 0.010 0.000 0.268 175 L C 0.696 177.561 176.870 -0.008 0.000 0.997 175 L CA 0.002 54.852 54.840 0.017 0.000 0.818 175 L CB 1.630 43.705 42.059 0.027 0.000 1.310 175 L HN 0.859 nan 8.230 nan 0.000 0.416 176 G N 0.544 109.310 108.800 -0.057 0.000 3.212 176 G HA2 0.466 4.432 3.960 0.010 0.000 0.188 176 G HA3 0.466 4.432 3.960 0.010 0.000 0.188 176 G C 0.765 175.607 174.900 -0.098 0.000 1.254 176 G CA 0.037 45.109 45.100 -0.047 0.000 0.957 176 G HN 0.746 nan 8.290 nan 0.000 0.596 177 G N 0.541 109.286 108.800 -0.092 0.000 2.503 177 G HA2 -0.118 3.848 3.960 0.010 0.000 0.221 177 G HA3 -0.118 3.848 3.960 0.010 0.000 0.221 177 G C -0.170 174.397 174.900 -0.553 0.000 1.131 177 G CA 1.562 46.578 45.100 -0.141 0.000 0.756 177 G HN 0.461 nan 8.290 nan 0.000 0.572 178 P HA -0.064 nan 4.420 nan 0.000 0.220 178 P C 1.853 178.767 177.300 -0.644 0.000 1.144 178 P CA 0.417 62.702 63.100 -1.358 0.000 0.800 178 P CB 0.001 31.279 31.700 -0.702 0.000 0.772 179 V N -0.101 119.620 119.914 -0.321 0.000 2.970 179 V HA -0.127 3.999 4.120 0.010 0.000 0.260 179 V C 1.846 177.919 176.094 -0.035 0.000 1.100 179 V CA 2.469 64.694 62.300 -0.124 0.000 1.122 179 V CB -1.269 30.521 31.823 -0.055 0.000 0.721 179 V HN 0.278 nan 8.190 nan 0.000 0.483 180 T N -2.967 111.578 114.554 -0.015 0.000 3.086 180 T HA 0.215 4.571 4.350 0.010 0.000 0.250 180 T C 0.410 175.368 174.700 0.430 0.000 1.074 180 T CA -0.361 61.847 62.100 0.180 0.000 0.988 180 T CB -0.422 68.592 68.868 0.242 0.000 0.988 180 T HN 0.163 nan 8.240 nan 0.000 0.530 181 F N 2.583 122.625 119.950 0.153 0.000 2.459 181 F HA 0.490 5.023 4.527 0.010 0.000 0.346 181 F C 1.516 177.368 175.800 0.087 0.000 1.128 181 F CA -1.774 56.332 58.000 0.177 0.000 1.268 181 F CB 1.007 40.067 39.000 0.100 0.000 1.161 181 F HN 0.042 nan 8.300 nan 0.000 0.583 182 K N 1.573 122.119 120.400 0.243 0.000 2.020 182 K HA -0.051 4.274 4.320 0.010 0.000 0.206 182 K C 1.508 178.158 176.600 0.084 0.000 1.038 182 K CA 1.284 57.623 56.287 0.087 0.000 0.947 182 K CB -0.141 32.355 32.500 -0.006 0.000 0.744 182 K HN 0.549 nan 8.250 nan 0.000 0.442 183 N N 0.732 119.479 118.700 0.078 0.000 2.223 183 N HA -0.074 4.672 4.740 0.010 0.000 0.185 183 N C 0.153 175.703 175.510 0.067 0.000 1.016 183 N CA 0.196 53.277 53.050 0.053 0.000 0.863 183 N CB 0.056 38.560 38.487 0.028 0.000 0.983 183 N HN 0.123 nan 8.380 nan 0.000 0.429 184 A N 1.052 123.944 122.820 0.120 0.000 2.350 184 A HA 0.143 4.468 4.320 0.010 0.000 0.293 184 A C 0.727 178.353 177.584 0.070 0.000 1.231 184 A CA -0.243 51.857 52.037 0.104 0.000 0.883 184 A CB 0.418 19.524 19.000 0.177 0.000 1.133 184 A HN 0.189 nan 8.150 nan 0.000 0.533 185 K N 1.519 121.936 120.400 0.029 0.000 2.098 185 K HA -0.118 4.208 4.320 0.010 0.000 0.203 185 K C 1.739 178.332 176.600 -0.012 0.000 1.051 185 K CA 1.243 57.537 56.287 0.011 0.000 0.957 185 K CB -0.083 32.418 32.500 0.002 0.000 0.738 185 K HN 0.748 nan 8.250 nan 0.000 0.447 186 Q N 0.796 120.575 119.800 -0.035 0.000 2.084 186 Q HA -0.215 4.130 4.340 0.010 0.000 0.215 186 Q C -0.892 175.062 176.000 -0.078 0.000 1.020 186 Q CA 2.300 58.058 55.803 -0.074 0.000 0.887 186 Q CB -1.942 26.728 28.738 -0.113 0.000 0.975 186 Q HN 0.236 nan 8.270 nan 0.000 0.413 187 P HA -0.185 nan 4.420 nan 0.000 0.215 187 P C 0.703 177.987 177.300 -0.028 0.000 1.157 187 P CA 1.606 64.659 63.100 -0.079 0.000 0.874 187 P CB -0.027 31.603 31.700 -0.117 0.000 0.790 188 K N -0.558 119.835 120.400 -0.012 0.000 2.097 188 K HA -0.139 4.187 4.320 0.010 0.000 0.206 188 K C 1.993 178.607 176.600 0.023 0.000 1.049 188 K CA 1.083 57.377 56.287 0.012 0.000 0.933 188 K CB -0.366 32.145 32.500 0.019 0.000 0.717 188 K HN 0.159 nan 8.250 nan 0.000 0.442 189 E N 0.714 120.921 120.200 0.013 0.000 2.077 189 E HA -0.150 4.206 4.350 0.010 0.000 0.193 189 E C 2.200 178.837 176.600 0.062 0.000 0.989 189 E CA 0.946 57.359 56.400 0.023 0.000 0.800 189 E CB -0.423 29.270 29.700 -0.011 0.000 0.746 189 E HN 0.077 nan 8.360 nan 0.000 0.452 190 V N 1.761 121.709 119.914 0.055 0.000 2.358 190 V HA -0.223 3.903 4.120 0.010 0.000 0.246 190 V C 2.474 178.651 176.094 0.139 0.000 1.047 190 V CA 1.726 64.102 62.300 0.127 0.000 1.035 190 V CB -0.892 31.009 31.823 0.130 0.000 0.658 190 V HN 0.258 nan 8.190 nan 0.000 0.452 191 A N -0.256 122.617 122.820 0.089 0.000 1.908 191 A HA -0.262 4.064 4.320 0.010 0.000 0.218 191 A C 2.300 179.926 177.584 0.071 0.000 1.181 191 A CA 2.092 54.173 52.037 0.072 0.000 0.627 191 A CB -0.428 18.601 19.000 0.048 0.000 0.818 191 A HN 0.553 nan 8.150 nan 0.000 0.445 192 K N -1.769 118.677 120.400 0.077 0.000 2.057 192 K HA -0.148 4.178 4.320 0.010 0.000 0.206 192 K C 2.146 178.801 176.600 0.092 0.000 1.050 192 K CA 1.573 57.903 56.287 0.072 0.000 0.935 192 K CB -0.308 32.234 32.500 0.069 0.000 0.715 192 K HN 0.713 nan 8.250 nan 0.000 0.439 193 H N 0.926 120.011 119.070 0.026 0.000 2.276 193 H HA -0.000 4.561 4.556 0.009 0.000 0.301 193 H C 0.052 175.394 175.328 0.024 0.000 1.073 193 H CA 0.805 56.869 56.048 0.026 0.000 1.311 193 H CB -0.110 29.672 29.762 0.034 0.000 1.379 193 H HN -0.197 nan 8.280 nan 0.000 0.494 194 V N 1.844 121.775 119.914 0.028 0.000 2.673 194 V HA -0.031 4.095 4.120 0.010 0.000 0.303 194 V C 0.879 176.931 176.094 -0.070 0.000 1.046 194 V CA 0.292 62.567 62.300 -0.042 0.000 1.126 194 V CB 1.069 32.925 31.823 0.055 0.000 0.934 194 V HN 0.459 nan 8.190 nan 0.000 0.487 198 R N 0.460 120.950 120.500 -0.017 0.000 2.437 198 R HA 0.314 4.659 4.340 0.010 0.000 0.257 198 R C 0.051 176.439 176.300 0.147 0.000 0.927 198 R CA -0.109 55.923 56.100 -0.113 0.000 1.078 198 R CB 0.561 30.732 30.300 -0.215 0.000 1.161 198 R HN -0.021 nan 8.270 nan 0.000 0.529 199 L N 0.974 122.290 121.223 0.155 0.000 2.343 199 L HA 0.522 4.868 4.340 0.010 0.000 0.275 199 L C -0.239 176.716 176.870 0.143 0.000 1.056 199 L CA -0.505 54.418 54.840 0.138 0.000 0.804 199 L CB 1.158 43.263 42.059 0.076 0.000 1.203 199 L HN -0.094 nan 8.230 nan 0.000 0.440 200 L N 2.763 124.056 121.223 0.115 0.000 2.424 200 L HA 0.734 5.080 4.340 0.010 0.000 0.258 200 L C -0.902 176.004 176.870 0.060 0.000 0.995 200 L CA -1.087 53.799 54.840 0.076 0.000 0.821 200 L CB 2.391 44.505 42.059 0.092 0.000 1.383 200 L HN 0.362 nan 8.230 nan 0.000 0.410 201 V N -0.981 118.950 119.914 0.028 0.000 2.769 201 V HA 0.910 5.036 4.120 0.010 0.000 0.312 201 V C -0.739 175.372 176.094 0.028 0.000 1.058 201 V CA -0.380 61.935 62.300 0.024 0.000 0.952 201 V CB 1.677 33.502 31.823 0.003 0.000 1.019 201 V HN 0.960 nan 8.190 nan 0.000 0.445 202 E N 1.436 121.663 120.200 0.046 0.000 2.447 202 E HA 0.741 5.097 4.350 0.010 0.000 0.279 202 E C -1.151 175.496 176.600 0.078 0.000 1.053 202 E CA -0.721 55.725 56.400 0.077 0.000 0.840 202 E CB 2.060 31.854 29.700 0.155 0.000 1.409 202 E HN 0.994 nan 8.360 nan 0.000 0.461 203 T N -2.001 112.622 114.554 0.116 0.000 2.906 203 T HA 0.405 4.761 4.350 0.010 0.000 0.295 203 T C -0.683 174.147 174.700 0.217 0.000 1.061 203 T CA -0.771 61.406 62.100 0.129 0.000 1.000 203 T CB 1.574 70.510 68.868 0.114 0.000 1.103 203 T HN 0.491 nan 8.240 nan 0.000 0.486 204 D N 1.406 121.957 120.400 0.253 0.000 2.722 204 D HA 0.426 5.072 4.640 0.010 0.000 0.239 204 D C 0.929 177.521 176.300 0.485 0.000 1.249 204 D CA -0.423 53.821 54.000 0.406 0.000 0.830 204 D CB -0.472 40.533 40.800 0.342 0.000 1.025 204 D HN 0.957 nan 8.370 nan 0.000 0.486 205 A N 1.545 124.582 122.820 0.362 0.000 2.603 205 A HA 0.063 4.389 4.320 0.010 0.000 0.235 205 A C -1.155 176.715 177.584 0.476 0.000 1.035 205 A CA -0.499 51.750 52.037 0.353 0.000 0.755 205 A CB 0.250 19.422 19.000 0.287 0.000 0.954 205 A HN 0.304 nan 8.150 nan 0.000 0.511 206 P HA -0.018 nan 4.420 nan 0.000 0.245 206 P C -0.309 176.921 177.300 -0.117 0.000 1.212 206 P CA 0.697 63.784 63.100 -0.021 0.000 0.774 206 P CB -0.024 31.420 31.700 -0.427 0.000 0.999 207 Y N -0.495 119.895 120.300 0.149 0.000 2.334 207 Y HA 0.397 4.953 4.550 0.010 0.000 0.325 207 Y C 1.984 177.966 175.900 0.137 0.000 1.308 207 Y CA -0.410 57.766 58.100 0.127 0.000 1.389 207 Y CB -0.398 38.142 38.460 0.134 0.000 1.328 207 Y HN -0.199 nan 8.280 nan 0.000 0.532 208 L N -0.249 121.162 121.223 0.314 0.000 3.739 208 L HA -0.261 4.085 4.340 0.010 0.000 0.442 208 L C 0.336 177.344 176.870 0.230 0.000 1.241 208 L CA 0.773 55.769 54.840 0.260 0.000 0.819 208 L CB -2.949 39.225 42.059 0.190 0.000 1.679 208 L HN 0.594 nan 8.230 nan 0.000 0.889 209 S N 1.407 117.228 115.700 0.202 0.000 2.558 209 S HA 0.467 4.942 4.470 0.010 0.000 0.291 209 S C -1.023 173.732 174.600 0.259 0.000 1.306 209 S CA 0.244 58.557 58.200 0.189 0.000 1.056 209 S CB 0.729 64.026 63.200 0.162 0.000 0.836 209 S HN 0.966 nan 8.310 nan 0.000 0.504 210 P HA 0.284 nan 4.420 nan 0.000 0.281 210 P C -0.690 176.774 177.300 0.272 0.000 1.281 210 P CA -0.602 62.676 63.100 0.296 0.000 0.811 210 P CB 0.481 32.306 31.700 0.208 0.000 1.154 211 H N 0.677 119.905 119.070 0.264 0.000 2.790 211 H HA 0.092 4.653 4.556 0.010 0.000 0.358 211 H C -1.205 174.191 175.328 0.114 0.000 1.103 211 H CA -0.358 55.775 56.048 0.141 0.000 1.426 211 H CB 0.077 29.902 29.762 0.105 0.000 1.424 211 H HN 0.319 nan 8.280 nan 0.000 0.599 212 P HA 0.028 nan 4.420 nan 0.000 0.249 212 P C -0.599 176.516 177.300 -0.309 0.000 1.583 212 P CA 0.375 63.436 63.100 -0.065 0.000 0.988 212 P CB 0.117 31.721 31.700 -0.160 0.000 1.530 213 Y N -0.430 119.883 120.300 0.021 0.000 2.524 213 Y HA 0.283 4.839 4.550 0.010 0.000 0.266 213 Y C 1.425 177.300 175.900 -0.043 0.000 1.180 213 Y CA -0.806 57.294 58.100 -0.000 0.000 1.244 213 Y CB -0.085 38.392 38.460 0.029 0.000 1.125 213 Y HN -0.114 nan 8.280 nan 0.000 0.524 214 R N 0.839 121.308 120.500 -0.053 0.000 2.619 214 R HA 0.200 4.546 4.340 0.010 0.000 0.268 214 R C 1.407 177.666 176.300 -0.069 0.000 0.990 214 R CA 1.492 57.512 56.100 -0.134 0.000 1.092 214 R CB -0.204 29.826 30.300 -0.450 0.000 0.935 214 R HN 0.572 nan 8.270 nan 0.000 0.415 215 G N 0.296 109.074 108.800 -0.037 0.000 2.205 215 G HA2 -0.283 3.683 3.960 0.010 0.000 0.261 215 G HA3 -0.283 3.683 3.960 0.010 0.000 0.261 215 G C 0.026 174.932 174.900 0.010 0.000 0.980 215 G CA 0.698 45.786 45.100 -0.020 0.000 0.632 215 G HN 0.891 nan 8.290 nan 0.000 0.533 216 K N 0.251 120.676 120.400 0.041 0.000 2.238 216 K HA 0.864 5.189 4.320 0.010 0.000 0.239 216 K C 0.530 177.143 176.600 0.022 0.000 0.987 216 K CA -0.343 55.971 56.287 0.044 0.000 0.857 216 K CB 0.685 33.246 32.500 0.103 0.000 1.154 216 K HN 0.550 nan 8.250 nan 0.000 0.439 217 R N 2.144 122.634 120.500 -0.017 0.000 2.486 217 R HA -0.034 4.311 4.340 0.010 0.000 0.303 217 R C -0.395 175.897 176.300 -0.012 0.000 0.958 217 R CA 0.165 56.226 56.100 -0.065 0.000 1.077 217 R CB -0.402 29.840 30.300 -0.098 0.000 0.921 217 R HN 0.856 nan 8.270 nan 0.000 0.406 218 N N 2.657 121.364 118.700 0.012 0.000 2.381 218 N HA 0.106 4.852 4.740 0.010 0.000 0.254 218 N C -0.933 174.659 175.510 0.136 0.000 1.264 218 N CA 0.175 53.267 53.050 0.071 0.000 0.942 218 N CB 0.783 39.341 38.487 0.118 0.000 1.190 218 N HN 0.542 nan 8.380 nan 0.000 0.495 219 E N -0.510 119.741 120.200 0.083 0.000 2.372 219 E HA 0.240 4.596 4.350 0.010 0.000 0.279 219 E C -2.060 174.544 176.600 0.007 0.000 0.946 219 E CA -1.573 54.862 56.400 0.058 0.000 0.769 219 E CB 2.327 32.015 29.700 -0.020 0.000 1.230 219 E HN 0.325 nan 8.360 nan 0.000 0.442 220 P HA -0.210 nan 4.420 nan 0.000 0.216 220 P C 0.962 178.237 177.300 -0.042 0.000 1.150 220 P CA 1.558 64.634 63.100 -0.040 0.000 0.837 220 P CB 0.177 31.825 31.700 -0.086 0.000 0.786 221 A N -0.241 122.542 122.820 -0.062 0.000 1.986 221 A HA -0.236 4.090 4.320 0.010 0.000 0.220 221 A C 2.104 179.670 177.584 -0.031 0.000 1.171 221 A CA 1.630 53.634 52.037 -0.055 0.000 0.640 221 A CB -1.079 17.875 19.000 -0.075 0.000 0.811 221 A HN 0.011 nan 8.150 nan 0.000 0.451 222 R N -0.821 119.657 120.500 -0.037 0.000 2.341 222 R HA -0.014 4.332 4.340 0.010 0.000 0.213 222 R C 1.674 178.004 176.300 0.049 0.000 1.082 222 R CA 0.839 56.939 56.100 0.000 0.000 1.017 222 R CB -1.085 29.212 30.300 -0.004 0.000 0.860 222 R HN 0.393 nan 8.270 nan 0.000 0.473 223 V N 0.672 120.608 119.914 0.036 0.000 2.759 223 V HA -0.221 3.904 4.120 0.010 0.000 0.256 223 V C 1.870 178.014 176.094 0.083 0.000 1.080 223 V CA 2.303 64.631 62.300 0.047 0.000 1.101 223 V CB -0.498 31.333 31.823 0.014 0.000 0.698 223 V HN 0.606 nan 8.190 nan 0.000 0.477 224 T N -1.720 112.896 114.554 0.103 0.000 2.833 224 T HA -0.185 4.170 4.350 0.010 0.000 0.269 224 T C 1.839 176.657 174.700 0.197 0.000 1.054 224 T CA 1.890 64.109 62.100 0.197 0.000 1.135 224 T CB -0.535 68.421 68.868 0.146 0.000 0.869 224 T HN 0.484 nan 8.240 nan 0.000 0.466 225 L N 0.632 121.935 121.223 0.134 0.000 2.093 225 L HA -0.026 4.320 4.340 0.010 0.000 0.208 225 L C 2.954 179.903 176.870 0.131 0.000 1.085 225 L CA 0.771 55.691 54.840 0.133 0.000 0.755 225 L CB -0.698 41.453 42.059 0.155 0.000 0.904 225 L HN 0.186 nan 8.230 nan 0.000 0.435 226 V N 0.207 120.188 119.914 0.112 0.000 2.307 226 V HA -0.261 3.865 4.120 0.010 0.000 0.245 226 V C 2.807 178.956 176.094 0.092 0.000 1.045 226 V CA 1.806 64.155 62.300 0.082 0.000 1.024 226 V CB -0.931 30.923 31.823 0.053 0.000 0.651 226 V HN 0.461 nan 8.190 nan 0.000 0.449 227 A N -0.374 122.514 122.820 0.114 0.000 1.908 227 A HA -0.295 4.031 4.320 0.010 0.000 0.218 227 A C 2.281 179.980 177.584 0.192 0.000 1.181 227 A CA 2.116 54.211 52.037 0.096 0.000 0.627 227 A CB -0.586 18.422 19.000 0.012 0.000 0.818 227 A HN 0.632 nan 8.150 nan 0.000 0.445 228 E N -0.817 119.572 120.200 0.315 0.000 2.049 228 E HA -0.347 4.009 4.350 0.010 0.000 0.198 228 E C 2.222 178.912 176.600 0.150 0.000 1.007 228 E CA 1.845 58.406 56.400 0.268 0.000 0.809 228 E CB -0.175 29.602 29.700 0.129 0.000 0.749 228 E HN 0.619 nan 8.360 nan 0.000 0.450 229 Q N 0.697 120.564 119.800 0.113 0.000 2.084 229 Q HA -0.140 4.206 4.340 0.010 0.000 0.202 229 Q C 2.053 178.094 176.000 0.068 0.000 0.978 229 Q CA 1.781 57.632 55.803 0.080 0.000 0.844 229 Q CB -0.256 28.526 28.738 0.073 0.000 0.898 229 Q HN 0.461 nan 8.270 nan 0.000 0.426 230 I N 0.049 120.660 120.570 0.068 0.000 2.179 230 I HA -0.288 3.888 4.170 0.010 0.000 0.242 230 I C 2.248 178.396 176.117 0.051 0.000 1.088 230 I CA 0.979 62.309 61.300 0.051 0.000 1.357 230 I CB -0.638 37.386 38.000 0.040 0.000 1.051 230 I HN 0.317 nan 8.210 nan 0.000 0.409 231 A N 0.432 123.293 122.820 0.068 0.000 1.917 231 A HA -0.303 4.023 4.320 0.010 0.000 0.219 231 A C 2.309 179.929 177.584 0.059 0.000 1.182 231 A CA 2.226 54.304 52.037 0.067 0.000 0.633 231 A CB -0.718 18.350 19.000 0.114 0.000 0.819 231 A HN 0.536 nan 8.150 nan 0.000 0.448 232 E N -0.841 119.396 120.200 0.063 0.000 2.072 232 E HA -0.166 4.189 4.350 0.010 0.000 0.191 232 E C 1.774 178.396 176.600 0.037 0.000 0.985 232 E CA 0.974 57.402 56.400 0.046 0.000 0.801 232 E CB -0.120 29.605 29.700 0.043 0.000 0.750 232 E HN 0.364 nan 8.360 nan 0.000 0.452 233 L N 1.217 122.463 121.223 0.038 0.000 2.083 233 L HA -0.129 4.217 4.340 0.010 0.000 0.209 233 L C 1.919 178.807 176.870 0.030 0.000 1.083 233 L CA 1.775 56.635 54.840 0.033 0.000 0.752 233 L CB -0.444 41.636 42.059 0.036 0.000 0.899 233 L HN 0.087 nan 8.230 nan 0.000 0.433 234 K N -0.902 119.516 120.400 0.030 0.000 2.404 234 K HA 0.269 4.595 4.320 0.010 0.000 0.194 234 K C 0.856 177.468 176.600 0.020 0.000 1.023 234 K CA 0.559 56.860 56.287 0.023 0.000 1.094 234 K CB 0.198 32.710 32.500 0.019 0.000 0.841 234 K HN 0.325 nan 8.250 nan 0.000 0.523 235 G N 2.270 111.085 108.800 0.024 0.000 2.272 235 G HA2 -0.251 3.714 3.960 0.010 0.000 0.280 235 G HA3 -0.251 3.714 3.960 0.010 0.000 0.280 235 G C -0.208 174.705 174.900 0.022 0.000 1.067 235 G CA 0.120 45.233 45.100 0.022 0.000 0.902 235 G HN 0.154 nan 8.290 nan 0.000 0.500 236 L N -0.328 120.912 121.223 0.028 0.000 2.279 236 L HA 0.786 5.132 4.340 0.010 0.000 0.262 236 L C 1.063 177.959 176.870 0.043 0.000 1.019 236 L CA -0.705 54.151 54.840 0.027 0.000 0.823 236 L CB 1.928 43.997 42.059 0.017 0.000 1.358 236 L HN 0.376 nan 8.230 nan 0.000 0.432 237 S N -1.174 114.552 115.700 0.043 0.000 2.617 237 S HA 0.133 4.609 4.470 0.010 0.000 0.269 237 S C 0.720 175.378 174.600 0.097 0.000 1.292 237 S CA -0.320 57.924 58.200 0.072 0.000 1.010 237 S CB 0.810 64.045 63.200 0.059 0.000 0.944 237 S HN 0.583 nan 8.310 nan 0.000 0.536 238 Y N 2.159 122.463 120.300 0.007 0.000 2.128 238 Y HA -0.167 4.389 4.550 0.010 0.000 0.284 238 Y C 2.454 178.356 175.900 0.004 0.000 1.154 238 Y CA 2.471 60.575 58.100 0.007 0.000 1.149 238 Y CB -0.477 37.987 38.460 0.007 0.000 0.976 238 Y HN 0.836 nan 8.280 nan 0.000 0.505 239 E N 0.269 120.500 120.200 0.052 0.000 2.118 239 E HA -0.301 4.055 4.350 0.010 0.000 0.195 239 E C 1.935 178.484 176.600 -0.085 0.000 0.992 239 E CA 1.643 58.019 56.400 -0.039 0.000 0.804 239 E CB -0.689 29.033 29.700 0.037 0.000 0.741 239 E HN 0.665 nan 8.360 nan 0.000 0.458 240 E N 1.647 121.820 120.200 -0.045 0.000 2.077 240 E HA -0.130 4.226 4.350 0.010 0.000 0.193 240 E C 2.151 178.709 176.600 -0.070 0.000 0.989 240 E CA 1.342 57.718 56.400 -0.041 0.000 0.800 240 E CB -0.142 29.551 29.700 -0.012 0.000 0.746 240 E HN 0.107 nan 8.360 nan 0.000 0.452 241 V N 0.031 119.883 119.914 -0.104 0.000 2.358 241 V HA -0.302 3.824 4.120 0.010 0.000 0.246 241 V C 2.555 178.550 176.094 -0.165 0.000 1.047 241 V CA 1.665 63.895 62.300 -0.116 0.000 1.035 241 V CB -0.550 31.203 31.823 -0.116 0.000 0.658 241 V HN 0.520 nan 8.190 nan 0.000 0.452 242 C N -0.170 118.961 119.300 -0.281 0.000 2.432 242 C HA -0.151 4.315 4.460 0.010 0.000 0.277 242 C C 2.711 177.616 174.990 -0.143 0.000 1.249 242 C CA 0.984 59.843 59.018 -0.265 0.000 1.725 242 C CB -0.950 26.566 27.740 -0.374 0.000 2.028 242 C HN 0.611 nan 8.230 nan 0.000 0.477 243 E N 0.063 120.196 120.200 -0.112 0.000 2.077 243 E HA -0.262 4.094 4.350 0.010 0.000 0.193 243 E C 2.197 178.770 176.600 -0.044 0.000 0.989 243 E CA 1.236 57.598 56.400 -0.064 0.000 0.800 243 E CB -0.233 29.440 29.700 -0.045 0.000 0.746 243 E HN 0.505 nan 8.360 nan 0.000 0.452 244 Q N 0.211 119.986 119.800 -0.042 0.000 2.083 244 Q HA -0.115 4.231 4.340 0.010 0.000 0.198 244 Q C 2.156 178.152 176.000 -0.007 0.000 0.969 244 Q CA 2.183 57.977 55.803 -0.016 0.000 0.838 244 Q CB -0.368 28.365 28.738 -0.009 0.000 0.900 244 Q HN 0.371 nan 8.270 nan 0.000 0.436 245 T N -3.608 110.930 114.554 -0.026 0.000 2.867 245 T HA -0.065 4.291 4.350 0.010 0.000 0.268 245 T C 1.833 176.513 174.700 -0.033 0.000 1.057 245 T CA 1.527 63.616 62.100 -0.018 0.000 1.136 245 T CB -0.587 68.260 68.868 -0.035 0.000 0.874 245 T HN 0.158 nan 8.240 nan 0.000 0.466 246 T N 1.594 116.120 114.554 -0.046 0.000 2.812 246 T HA 0.028 4.383 4.350 0.010 0.000 0.264 246 T C 1.872 176.559 174.700 -0.023 0.000 1.042 246 T CA 1.359 63.433 62.100 -0.042 0.000 1.140 246 T CB -0.249 68.590 68.868 -0.048 0.000 0.870 246 T HN 0.564 nan 8.240 nan 0.000 0.445 247 K N 1.320 121.710 120.400 -0.017 0.000 2.057 247 K HA -0.116 4.210 4.320 0.010 0.000 0.207 247 K C 1.920 178.512 176.600 -0.013 0.000 1.049 247 K CA 1.598 57.881 56.287 -0.006 0.000 0.931 247 K CB -0.267 32.235 32.500 0.004 0.000 0.714 247 K HN 0.408 nan 8.250 nan 0.000 0.440 248 N N 0.255 118.947 118.700 -0.012 0.000 2.084 248 N HA -0.169 4.577 4.740 0.010 0.000 0.190 248 N C 1.943 177.296 175.510 -0.263 0.000 1.030 248 N CA 1.075 54.084 53.050 -0.068 0.000 0.849 248 N CB -0.201 38.298 38.487 0.020 0.000 1.012 248 N HN 0.288 nan 8.380 nan 0.000 0.423 249 A N 1.682 124.426 122.820 -0.126 0.000 1.902 249 A HA -0.167 4.159 4.320 0.010 0.000 0.217 249 A C 1.948 179.571 177.584 0.066 0.000 1.181 249 A CA 1.317 53.365 52.037 0.019 0.000 0.623 249 A CB -0.415 18.688 19.000 0.171 0.000 0.818 249 A HN 0.297 nan 8.150 nan 0.000 0.443 250 E N -0.433 119.781 120.200 0.024 0.000 2.153 250 E HA -0.193 4.163 4.350 0.010 0.000 0.194 250 E C 2.042 178.624 176.600 -0.031 0.000 0.988 250 E CA 1.226 57.637 56.400 0.018 0.000 0.811 250 E CB -0.118 29.586 29.700 0.007 0.000 0.746 250 E HN 0.650 nan 8.360 nan 0.000 0.466 251 K N 0.875 121.232 120.400 -0.071 0.000 2.025 251 K HA -0.151 4.175 4.320 0.010 0.000 0.207 251 K C 2.250 178.757 176.600 -0.156 0.000 1.049 251 K CA 0.728 56.970 56.287 -0.075 0.000 0.933 251 K CB -0.059 32.425 32.500 -0.025 0.000 0.714 251 K HN 0.030 nan 8.250 nan 0.000 0.438 252 L N 0.193 121.214 121.223 -0.337 0.000 2.046 252 L HA -0.088 4.258 4.340 0.010 0.000 0.208 252 L C 1.585 178.082 176.870 -0.621 0.000 1.077 252 L CA 1.779 56.271 54.840 -0.580 0.000 0.747 252 L CB -0.211 41.217 42.059 -1.053 0.000 0.896 252 L HN 0.137 nan 8.230 nan 0.000 0.432 253 F N -0.350 119.491 119.950 -0.182 0.000 2.622 253 F HA 0.347 4.879 4.527 0.009 0.000 0.288 253 F C 1.472 177.170 175.800 -0.170 0.000 1.120 253 F CA 0.492 58.369 58.000 -0.205 0.000 1.423 253 F CB -1.106 37.706 39.000 -0.313 0.000 1.127 253 F HN 0.263 nan 8.300 nan 0.000 0.588 254 N N 0.000 118.717 118.700 0.028 0.000 1.763 254 N HA 0.000 4.746 4.740 0.010 0.000 0.220 254 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 254 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 254 N HN 0.000 nan 8.380 nan 0.000 0.667