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 1puo_1_A DATA FIRST_RESID 5 DATA SEQUENCE ETcPIFYDVF FAVANGNELL LDLSLTKVNA TEPERTAMKK IQDcYVENGL DATA SEQUENCE ISRVLDGLVM TTISSSKDcX XXXXXXXXXX XXXXXXXXEI cPAVKRDVDL DATA SEQUENCE FLTGTPDEYV EQVAQYKALP VVLENARILK NcVDAKMTEE DKENALSLLD DATA SEQUENCE KIYTSPLcLE 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.632 176.600 0.053 0.000 1.382 5 E CA 0.000 56.410 56.400 0.016 0.000 0.976 5 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 6 T N 1.754 116.344 114.554 0.060 0.000 2.901 6 T HA 0.206 4.556 4.350 -0.000 0.000 0.301 6 T C 0.643 175.497 174.700 0.257 0.000 1.012 6 T CA 0.894 63.067 62.100 0.123 0.000 1.135 6 T CB -0.011 68.923 68.868 0.110 0.000 0.936 6 T HN 0.572 nan 8.240 nan 0.000 0.539 7 c N 8.413 127.125 118.600 0.187 0.000 2.769 7 c HA -0.076 4.494 4.570 -0.000 0.000 0.222 7 c C -1.217 173.053 174.090 0.300 0.000 1.371 7 c CA -0.635 55.813 56.329 0.199 0.000 2.390 7 c CB -1.657 40.930 42.510 0.129 0.000 1.523 7 c HN 0.847 nan 8.230 nan 0.000 0.394 8 P HA -0.145 nan 4.420 nan 0.000 0.216 8 P C 1.568 179.001 177.300 0.222 0.000 1.153 8 P CA 1.398 64.652 63.100 0.255 0.000 0.858 8 P CB 0.012 31.794 31.700 0.137 0.000 0.789 9 I N -1.510 119.152 120.570 0.153 0.000 2.361 9 I HA -0.191 3.978 4.170 -0.000 0.000 0.251 9 I C 2.024 178.191 176.117 0.083 0.000 1.133 9 I CA 1.023 62.381 61.300 0.096 0.000 1.413 9 I CB -0.997 37.041 38.000 0.064 0.000 1.073 9 I HN -0.176 nan 8.210 nan 0.000 0.424 10 F N 0.382 120.299 119.950 -0.056 0.000 2.095 10 F HA -0.309 4.218 4.527 -0.001 0.000 0.298 10 F C 2.021 177.701 175.800 -0.201 0.000 1.104 10 F CA 1.884 59.771 58.000 -0.187 0.000 1.232 10 F CB -0.618 38.189 39.000 -0.322 0.000 0.987 10 F HN 0.144 nan 8.300 nan 0.000 0.475 11 Y N 0.611 121.059 120.300 0.247 0.000 2.314 11 Y HA -0.153 4.397 4.550 -0.001 0.000 0.293 11 Y C 2.316 178.297 175.900 0.136 0.000 1.129 11 Y CA 1.193 59.414 58.100 0.202 0.000 1.201 11 Y CB -0.980 37.626 38.460 0.242 0.000 0.999 11 Y HN 0.084 nan 8.280 nan 0.000 0.541 12 D N -0.402 120.101 120.400 0.172 0.000 2.097 12 D HA -0.153 4.486 4.640 -0.000 0.000 0.195 12 D C 2.342 178.670 176.300 0.047 0.000 0.989 12 D CA 1.375 55.425 54.000 0.083 0.000 0.827 12 D CB -0.441 40.379 40.800 0.034 0.000 0.966 12 D HN 0.172 nan 8.370 nan 0.000 0.456 13 V N 0.815 120.699 119.914 -0.049 0.000 2.379 13 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 13 V C 2.134 178.129 176.094 -0.165 0.000 1.044 13 V CA 0.993 63.222 62.300 -0.118 0.000 1.036 13 V CB -0.517 31.197 31.823 -0.181 0.000 0.664 13 V HN 0.064 nan 8.190 nan 0.000 0.453 14 F N 0.600 120.322 119.950 -0.380 0.000 2.126 14 F HA -0.238 4.288 4.527 -0.001 0.000 0.299 14 F C 2.078 177.753 175.800 -0.209 0.000 1.096 14 F CA 1.770 59.541 58.000 -0.383 0.000 1.255 14 F CB -0.563 38.185 39.000 -0.420 0.000 0.997 14 F HN 0.214 nan 8.300 nan 0.000 0.479 15 F N 0.818 120.599 119.950 -0.282 0.000 2.102 15 F HA -0.076 4.452 4.527 0.001 0.000 0.298 15 F C 2.318 177.918 175.800 -0.334 0.000 1.105 15 F CA 1.642 59.461 58.000 -0.302 0.000 1.239 15 F CB -1.023 37.926 39.000 -0.086 0.000 0.991 15 F HN 0.010 nan 8.300 nan 0.000 0.474 16 A N 0.003 122.828 122.820 0.009 0.000 1.883 16 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 16 A C 2.326 179.752 177.584 -0.263 0.000 1.186 16 A CA 2.164 54.160 52.037 -0.067 0.000 0.624 16 A CB -1.429 17.561 19.000 -0.016 0.000 0.822 16 A HN 0.277 nan 8.150 nan 0.000 0.444 17 V N -0.185 119.516 119.914 -0.355 0.000 2.233 17 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 17 V C 3.054 178.717 176.094 -0.718 0.000 1.050 17 V CA 2.197 64.232 62.300 -0.440 0.000 1.010 17 V CB -1.263 30.302 31.823 -0.430 0.000 0.637 17 V HN 0.623 nan 8.190 nan 0.000 0.444 18 A N -0.348 121.809 122.820 -1.106 0.000 2.015 18 A HA -0.154 4.165 4.320 -0.000 0.000 0.219 18 A C 1.944 179.135 177.584 -0.654 0.000 1.163 18 A CA 1.627 52.921 52.037 -1.239 0.000 0.646 18 A CB -0.493 17.653 19.000 -1.424 0.000 0.806 18 A HN 0.638 nan 8.150 nan 0.000 0.448 19 N N -1.087 117.233 118.700 -0.633 0.000 2.299 19 N HA 0.103 4.843 4.740 -0.000 0.000 0.187 19 N C 1.030 176.385 175.510 -0.259 0.000 1.099 19 N CA 0.851 53.621 53.050 -0.467 0.000 0.867 19 N CB 0.436 38.511 38.487 -0.687 0.000 0.974 19 N HN 0.580 nan 8.380 nan 0.000 0.477 20 G N 1.785 110.448 108.800 -0.228 0.000 2.147 20 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 20 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 20 G C -0.098 174.752 174.900 -0.083 0.000 1.005 20 G CA -0.196 44.834 45.100 -0.116 0.000 0.713 20 G HN 0.384 nan 8.290 nan 0.000 0.515 21 N N 0.367 119.014 118.700 -0.088 0.000 2.414 21 N HA 0.255 4.995 4.740 -0.000 0.000 0.256 21 N C 1.122 176.616 175.510 -0.028 0.000 1.029 21 N CA 0.224 53.252 53.050 -0.036 0.000 0.948 21 N CB 0.973 39.462 38.487 0.004 0.000 1.102 21 N HN 0.492 nan 8.380 nan 0.000 0.496 22 E N 3.283 123.471 120.200 -0.020 0.000 2.106 22 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 22 E C 1.682 178.275 176.600 -0.012 0.000 0.984 22 E CA 0.764 57.154 56.400 -0.017 0.000 0.806 22 E CB 0.114 29.806 29.700 -0.013 0.000 0.750 22 E HN 0.597 nan 8.360 nan 0.000 0.458 23 L N 0.693 121.913 121.223 -0.005 0.000 1.994 23 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 23 L C 2.063 178.933 176.870 -0.001 0.000 1.071 23 L CA 1.673 56.512 54.840 -0.003 0.000 0.745 23 L CB -0.575 41.485 42.059 0.001 0.000 0.892 23 L HN 0.261 nan 8.230 nan 0.000 0.431 24 L N -1.253 119.975 121.223 0.008 0.000 2.079 24 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 24 L C 2.496 179.366 176.870 0.000 0.000 1.081 24 L CA 0.969 55.818 54.840 0.015 0.000 0.752 24 L CB -0.670 41.424 42.059 0.058 0.000 0.896 24 L HN 0.365 nan 8.230 nan 0.000 0.433 25 L N -0.151 121.065 121.223 -0.012 0.000 2.017 25 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 25 L C 2.095 178.951 176.870 -0.024 0.000 1.073 25 L CA 1.912 56.734 54.840 -0.029 0.000 0.745 25 L CB -0.729 41.306 42.059 -0.041 0.000 0.894 25 L HN 0.194 nan 8.230 nan 0.000 0.432 26 D N -0.732 119.657 120.400 -0.017 0.000 2.144 26 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 26 D C 2.342 178.634 176.300 -0.014 0.000 0.978 26 D CA 1.324 55.315 54.000 -0.015 0.000 0.833 26 D CB -0.068 40.725 40.800 -0.012 0.000 0.961 26 D HN 0.345 nan 8.370 nan 0.000 0.470 27 L N 0.372 121.588 121.223 -0.011 0.000 2.083 27 L HA -0.156 4.183 4.340 -0.000 0.000 0.209 27 L C 2.526 179.389 176.870 -0.013 0.000 1.083 27 L CA 0.873 55.706 54.840 -0.011 0.000 0.752 27 L CB -0.267 41.786 42.059 -0.010 0.000 0.899 27 L HN -0.078 nan 8.230 nan 0.000 0.433 28 S N -0.395 115.296 115.700 -0.015 0.000 2.377 28 S HA 0.001 4.471 4.470 -0.000 0.000 0.223 28 S C 1.941 176.529 174.600 -0.021 0.000 1.030 28 S CA 0.769 58.959 58.200 -0.017 0.000 0.970 28 S CB -0.098 63.090 63.200 -0.021 0.000 0.830 28 S HN 0.269 nan 8.310 nan 0.000 0.473 29 L N 1.044 122.252 121.223 -0.024 0.000 2.083 29 L HA -0.112 4.227 4.340 -0.000 0.000 0.209 29 L C 2.553 179.412 176.870 -0.019 0.000 1.083 29 L CA 1.110 55.934 54.840 -0.026 0.000 0.752 29 L CB -1.206 40.837 42.059 -0.026 0.000 0.899 29 L HN 0.309 nan 8.230 nan 0.000 0.433 30 T N -0.195 114.350 114.554 -0.015 0.000 2.720 30 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 30 T C 1.886 176.580 174.700 -0.009 0.000 1.037 30 T CA 1.372 63.466 62.100 -0.011 0.000 1.144 30 T CB -0.102 68.761 68.868 -0.009 0.000 0.864 30 T HN 0.316 nan 8.240 nan 0.000 0.444 31 K N 1.031 121.425 120.400 -0.009 0.000 2.209 31 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 31 K C 1.836 178.433 176.600 -0.006 0.000 1.048 31 K CA 1.016 57.300 56.287 -0.006 0.000 0.940 31 K CB -0.109 32.388 32.500 -0.004 0.000 0.729 31 K HN 0.391 nan 8.250 nan 0.000 0.451 32 V N -1.016 118.892 119.914 -0.011 0.000 3.170 32 V HA 0.166 4.286 4.120 -0.000 0.000 0.354 32 V C -0.528 175.557 176.094 -0.014 0.000 1.350 32 V CA -0.626 61.667 62.300 -0.013 0.000 1.244 32 V CB -0.935 30.875 31.823 -0.023 0.000 1.222 32 V HN 0.306 nan 8.190 nan 0.000 0.478 33 N N 0.160 118.854 118.700 -0.010 0.000 2.735 33 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 33 N C 0.474 175.977 175.510 -0.012 0.000 1.083 33 N CA 1.086 54.130 53.050 -0.009 0.000 0.703 33 N CB -1.463 37.021 38.487 -0.006 0.000 1.005 33 N HN 1.112 nan 8.380 nan 0.000 0.550 34 A N 0.500 123.311 122.820 -0.015 0.000 2.498 34 A HA 0.389 4.709 4.320 -0.000 0.000 0.239 34 A C 1.292 178.869 177.584 -0.012 0.000 1.068 34 A CA 0.645 52.672 52.037 -0.016 0.000 0.766 34 A CB 0.293 19.281 19.000 -0.020 0.000 1.003 34 A HN 0.451 nan 8.150 nan 0.000 0.497 35 T N -0.201 114.346 114.554 -0.011 0.000 2.824 35 T HA 0.311 4.661 4.350 -0.000 0.000 0.277 35 T C 0.822 175.517 174.700 -0.008 0.000 0.975 35 T CA -0.206 61.890 62.100 -0.008 0.000 0.966 35 T CB 0.717 69.582 68.868 -0.006 0.000 1.054 35 T HN 0.608 nan 8.240 nan 0.000 0.533 36 E N 0.802 120.998 120.200 -0.007 0.000 2.077 36 E HA -0.039 4.310 4.350 -0.000 0.000 0.193 36 E C -0.543 176.053 176.600 -0.006 0.000 0.989 36 E CA 1.351 57.747 56.400 -0.006 0.000 0.800 36 E CB -1.624 28.072 29.700 -0.005 0.000 0.746 36 E HN 0.582 nan 8.360 nan 0.000 0.452 37 P HA -0.103 nan 4.420 nan 0.000 0.218 37 P C 1.094 178.390 177.300 -0.006 0.000 1.149 37 P CA 1.157 64.254 63.100 -0.005 0.000 0.817 37 P CB -0.011 31.686 31.700 -0.004 0.000 0.785 38 E N -0.415 119.780 120.200 -0.008 0.000 2.077 38 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 38 E C 2.175 178.768 176.600 -0.011 0.000 0.989 38 E CA 0.879 57.273 56.400 -0.010 0.000 0.800 38 E CB -0.249 29.442 29.700 -0.015 0.000 0.746 38 E HN 0.225 nan 8.360 nan 0.000 0.452 39 R N 0.168 120.662 120.500 -0.011 0.000 2.073 39 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 39 R C 2.512 178.807 176.300 -0.008 0.000 1.134 39 R CA 1.650 57.743 56.100 -0.012 0.000 0.952 39 R CB -0.505 29.788 30.300 -0.011 0.000 0.850 39 R HN 0.116 nan 8.270 nan 0.000 0.433 40 T N 1.095 115.645 114.554 -0.006 0.000 2.665 40 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 40 T C 1.930 176.630 174.700 -0.000 0.000 1.035 40 T CA 1.720 63.818 62.100 -0.003 0.000 1.151 40 T CB -0.322 68.544 68.868 -0.004 0.000 0.862 40 T HN 0.425 nan 8.240 nan 0.000 0.438 41 A N 1.684 124.504 122.820 -0.000 0.000 1.877 41 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 41 A C 2.304 179.896 177.584 0.014 0.000 1.186 41 A CA 1.546 53.586 52.037 0.005 0.000 0.620 41 A CB -0.543 18.459 19.000 0.003 0.000 0.822 41 A HN 0.332 nan 8.150 nan 0.000 0.443 42 M N -0.430 119.175 119.600 0.008 0.000 2.229 42 M HA -0.057 4.422 4.480 -0.000 0.000 0.264 42 M C 1.819 178.127 176.300 0.014 0.000 1.063 42 M CA 1.384 56.690 55.300 0.010 0.000 1.114 42 M CB -1.128 31.463 32.600 -0.014 0.000 1.387 42 M HN 0.393 nan 8.290 nan 0.000 0.420 43 K N 0.120 120.524 120.400 0.007 0.000 2.155 43 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 43 K C 2.053 178.667 176.600 0.023 0.000 1.052 43 K CA 0.755 57.046 56.287 0.007 0.000 0.948 43 K CB 0.099 32.599 32.500 -0.000 0.000 0.728 43 K HN 0.294 nan 8.250 nan 0.000 0.448 44 K N 0.694 121.109 120.400 0.025 0.000 2.057 44 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 44 K C 2.083 178.719 176.600 0.061 0.000 1.050 44 K CA 1.099 57.403 56.287 0.029 0.000 0.935 44 K CB -0.142 32.366 32.500 0.013 0.000 0.715 44 K HN 0.147 nan 8.250 nan 0.000 0.439 45 I N 1.438 122.064 120.570 0.093 0.000 2.179 45 I HA -0.320 3.849 4.170 -0.000 0.000 0.242 45 I C 2.909 179.187 176.117 0.270 0.000 1.088 45 I CA 1.304 62.720 61.300 0.195 0.000 1.357 45 I CB -0.358 37.785 38.000 0.239 0.000 1.051 45 I HN 0.258 nan 8.210 nan 0.000 0.409 46 Q N 0.986 120.879 119.800 0.154 0.000 2.112 46 Q HA -0.288 4.052 4.340 -0.000 0.000 0.206 46 Q C 1.730 177.812 176.000 0.136 0.000 0.987 46 Q CA 2.198 58.069 55.803 0.113 0.000 0.858 46 Q CB -0.018 28.721 28.738 0.002 0.000 0.905 46 Q HN 0.446 nan 8.270 nan 0.000 0.420 47 D N -0.245 120.206 120.400 0.085 0.000 2.149 47 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 47 D C 1.933 178.267 176.300 0.056 0.000 0.990 47 D CA 1.182 55.215 54.000 0.055 0.000 0.839 47 D CB -0.537 40.281 40.800 0.029 0.000 0.948 47 D HN 0.355 nan 8.370 nan 0.000 0.460 48 c N 0.203 118.841 118.600 0.063 0.000 2.413 48 c HA -0.172 4.398 4.570 -0.000 0.000 0.276 48 c C 2.542 176.594 174.090 -0.062 0.000 1.248 48 c CA 0.252 56.575 56.329 -0.010 0.000 1.742 48 c CB -1.240 41.246 42.510 -0.039 0.000 2.017 48 c HN 0.369 nan 8.230 nan 0.000 0.481 49 Y N 0.465 120.769 120.300 0.006 0.000 2.145 49 Y HA -0.177 4.375 4.550 0.003 0.000 0.286 49 Y C 2.553 178.429 175.900 -0.040 0.000 1.145 49 Y CA 1.658 59.742 58.100 -0.027 0.000 1.148 49 Y CB -0.922 37.489 38.460 -0.082 0.000 0.981 49 Y HN 0.095 nan 8.280 nan 0.000 0.507 50 V N 0.227 120.212 119.914 0.118 0.000 2.287 50 V HA -0.316 3.803 4.120 -0.000 0.000 0.248 50 V C 1.954 178.062 176.094 0.023 0.000 1.053 50 V CA 2.240 64.567 62.300 0.045 0.000 1.027 50 V CB -0.594 31.244 31.823 0.025 0.000 0.646 50 V HN 0.438 nan 8.190 nan 0.000 0.447 51 E N -0.053 120.156 120.200 0.015 0.000 2.268 51 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 51 E C 1.577 178.173 176.600 -0.007 0.000 0.995 51 E CA 0.796 57.196 56.400 0.000 0.000 0.836 51 E CB -0.116 29.580 29.700 -0.006 0.000 0.763 51 E HN 0.588 nan 8.360 nan 0.000 0.491 52 N N -0.042 118.650 118.700 -0.012 0.000 2.236 52 N HA 0.070 4.810 4.740 -0.000 0.000 0.196 52 N C 0.402 175.910 175.510 -0.003 0.000 1.114 52 N CA 0.723 53.762 53.050 -0.017 0.000 0.859 52 N CB 1.392 39.851 38.487 -0.047 0.000 0.982 52 N HN 0.122 nan 8.380 nan 0.000 0.493 53 G N 0.984 109.788 108.800 0.006 0.000 2.756 53 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.678 53 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.678 53 G C 0.416 175.323 174.900 0.012 0.000 1.349 53 G CA -0.320 44.784 45.100 0.007 0.000 0.847 53 G HN 0.159 nan 8.290 nan 0.000 0.548 54 L N 0.272 121.498 121.223 0.004 0.000 2.056 54 L HA 0.199 4.539 4.340 -0.000 0.000 0.207 54 L C 2.594 179.469 176.870 0.008 0.000 1.078 54 L CA 2.782 57.622 54.840 -0.001 0.000 0.749 54 L CB -0.721 41.334 42.059 -0.006 0.000 0.901 54 L HN 0.801 nan 8.230 nan 0.000 0.433 55 I N -1.341 119.236 120.570 0.013 0.000 2.315 55 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 55 I C 2.659 178.795 176.117 0.031 0.000 1.117 55 I CA 1.472 62.783 61.300 0.020 0.000 1.404 55 I CB -0.259 37.751 38.000 0.017 0.000 1.071 55 I HN 0.417 nan 8.210 nan 0.000 0.419 56 S N 0.554 116.273 115.700 0.031 0.000 2.370 56 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 56 S C 2.269 176.914 174.600 0.075 0.000 1.033 56 S CA 1.437 59.661 58.200 0.039 0.000 1.011 56 S CB -0.313 62.896 63.200 0.015 0.000 0.852 56 S HN 0.479 nan 8.310 nan 0.000 0.457 57 R N 0.074 120.623 120.500 0.082 0.000 2.115 57 R HA 0.028 4.368 4.340 -0.000 0.000 0.226 57 R C 2.283 178.625 176.300 0.069 0.000 1.100 57 R CA 1.313 57.484 56.100 0.119 0.000 0.980 57 R CB -0.595 29.740 30.300 0.058 0.000 0.875 57 R HN 0.337 nan 8.270 nan 0.000 0.445 58 V N 1.762 121.702 119.914 0.043 0.000 2.295 58 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 58 V C 2.316 178.455 176.094 0.076 0.000 1.049 58 V CA 1.674 64.001 62.300 0.045 0.000 1.024 58 V CB -0.389 31.452 31.823 0.031 0.000 0.648 58 V HN 0.264 nan 8.190 nan 0.000 0.447 59 L N -0.220 121.050 121.223 0.078 0.000 2.093 59 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 59 L C 2.298 179.237 176.870 0.116 0.000 1.085 59 L CA 2.001 56.890 54.840 0.082 0.000 0.755 59 L CB -0.578 41.521 42.059 0.067 0.000 0.904 59 L HN 0.386 nan 8.230 nan 0.000 0.435 60 D N -0.188 120.308 120.400 0.160 0.000 2.178 60 D HA -0.132 4.508 4.640 -0.000 0.000 0.202 60 D C 2.154 178.634 176.300 0.301 0.000 0.974 60 D CA 1.154 55.296 54.000 0.237 0.000 0.841 60 D CB 0.066 41.074 40.800 0.348 0.000 0.953 60 D HN 0.226 nan 8.370 nan 0.000 0.478 61 G N 0.330 109.297 108.800 0.279 0.000 2.408 61 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 61 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 61 G C 1.596 176.605 174.900 0.183 0.000 1.150 61 G CA 0.212 45.501 45.100 0.315 0.000 0.776 61 G HN 0.321 nan 8.290 nan 0.000 0.542 62 L N 0.422 121.719 121.223 0.124 0.000 2.017 62 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 62 L C 2.990 179.894 176.870 0.057 0.000 1.073 62 L CA 1.019 55.906 54.840 0.078 0.000 0.745 62 L CB -0.224 41.874 42.059 0.065 0.000 0.894 62 L HN 0.144 nan 8.230 nan 0.000 0.432 63 V N -0.408 119.545 119.914 0.064 0.000 2.295 63 V HA -0.355 3.765 4.120 -0.000 0.000 0.246 63 V C 2.425 178.501 176.094 -0.029 0.000 1.049 63 V CA 2.049 64.365 62.300 0.027 0.000 1.024 63 V CB -0.470 31.380 31.823 0.044 0.000 0.648 63 V HN 0.475 nan 8.190 nan 0.000 0.447 64 M N 0.412 119.994 119.600 -0.031 0.000 2.117 64 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 64 M C 2.074 178.334 176.300 -0.067 0.000 1.065 64 M CA 2.190 57.412 55.300 -0.131 0.000 1.114 64 M CB -0.977 31.374 32.600 -0.415 0.000 1.361 64 M HN 0.368 nan 8.290 nan 0.000 0.408 65 T N -0.591 113.953 114.554 -0.016 0.000 2.821 65 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 65 T C 1.773 176.449 174.700 -0.041 0.000 1.046 65 T CA 2.020 64.106 62.100 -0.024 0.000 1.139 65 T CB -0.721 68.155 68.868 0.013 0.000 0.871 65 T HN 0.709 nan 8.240 nan 0.000 0.454 66 T N 0.774 115.308 114.554 -0.033 0.000 2.896 66 T HA 0.105 4.455 4.350 -0.000 0.000 0.263 66 T C 2.045 176.689 174.700 -0.093 0.000 1.050 66 T CA 0.416 62.502 62.100 -0.023 0.000 1.140 66 T CB -0.570 68.314 68.868 0.026 0.000 0.877 66 T HN 0.353 nan 8.240 nan 0.000 0.457 67 I N 1.540 121.971 120.570 -0.233 0.000 2.226 67 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 67 I C 2.920 178.880 176.117 -0.261 0.000 1.100 67 I CA 1.242 62.243 61.300 -0.497 0.000 1.374 67 I CB -0.436 37.196 38.000 -0.613 0.000 1.057 67 I HN 0.285 nan 8.210 nan 0.000 0.413 68 S N 0.398 116.010 115.700 -0.148 0.000 2.399 68 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 68 S C 1.823 176.378 174.600 -0.076 0.000 1.022 68 S CA 1.651 59.803 58.200 -0.081 0.000 0.983 68 S CB -0.213 62.950 63.200 -0.061 0.000 0.803 68 S HN 0.601 nan 8.310 nan 0.000 0.480 69 S N 1.141 116.800 115.700 -0.068 0.000 2.572 69 S HA 0.240 4.710 4.470 -0.000 0.000 0.228 69 S C 0.658 175.251 174.600 -0.013 0.000 0.963 69 S CA -0.292 57.882 58.200 -0.042 0.000 0.939 69 S CB -0.173 63.003 63.200 -0.039 0.000 0.804 69 S HN 0.416 nan 8.310 nan 0.000 0.480 70 S N 1.658 117.355 115.700 -0.005 0.000 2.606 70 S HA 0.313 4.782 4.470 -0.000 0.000 0.257 70 S C 1.009 175.637 174.600 0.047 0.000 1.327 70 S CA -0.649 57.586 58.200 0.058 0.000 0.984 70 S CB 0.571 63.861 63.200 0.151 0.000 0.941 70 S HN 0.370 nan 8.310 nan 0.000 0.576 71 K N 0.624 121.062 120.400 0.064 0.000 2.057 71 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 71 K C 1.203 177.825 176.600 0.036 0.000 1.050 71 K CA 1.680 57.990 56.287 0.038 0.000 0.935 71 K CB -0.537 31.982 32.500 0.031 0.000 0.715 71 K HN 0.845 nan 8.250 nan 0.000 0.439 72 D N -0.275 120.162 120.400 0.061 0.000 2.352 72 D HA -0.026 4.613 4.640 -0.000 0.000 0.232 72 D C 0.516 176.831 176.300 0.026 0.000 1.055 72 D CA 0.076 54.104 54.000 0.047 0.000 0.891 72 D CB -0.373 40.468 40.800 0.068 0.000 0.897 72 D HN 0.007 nan 8.370 nan 0.000 0.529 94 I N 2.355 122.853 120.570 -0.120 0.000 2.710 94 I HA 0.028 4.198 4.170 -0.000 0.000 0.286 94 I C 0.243 176.219 176.117 -0.236 0.000 1.181 94 I CA 0.001 61.155 61.300 -0.242 0.000 1.430 94 I CB 0.416 38.123 38.000 -0.488 0.000 1.367 94 I HN 0.752 nan 8.210 nan 0.000 0.577 95 c N 10.124 128.608 118.600 -0.193 0.000 2.633 95 c HA 0.178 4.748 4.570 -0.000 0.000 0.415 95 c C -0.907 173.062 174.090 -0.202 0.000 1.393 95 c CA -1.052 55.186 56.329 -0.152 0.000 1.700 95 c CB -0.250 42.195 42.510 -0.108 0.000 2.541 95 c HN 0.785 nan 8.230 nan 0.000 0.603 96 P HA -0.114 nan 4.420 nan 0.000 0.216 96 P C 1.429 178.659 177.300 -0.116 0.000 1.150 96 P CA 2.535 65.547 63.100 -0.146 0.000 0.843 96 P CB -0.023 31.625 31.700 -0.087 0.000 0.787 97 A N -0.860 121.910 122.820 -0.083 0.000 1.969 97 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 97 A C 2.307 179.820 177.584 -0.119 0.000 1.169 97 A CA 1.530 53.537 52.037 -0.050 0.000 0.635 97 A CB -1.567 17.427 19.000 -0.010 0.000 0.810 97 A HN 0.049 nan 8.150 nan 0.000 0.445 98 V N 0.227 120.029 119.914 -0.187 0.000 2.307 98 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 98 V C 2.592 178.564 176.094 -0.203 0.000 1.045 98 V CA 2.076 64.238 62.300 -0.230 0.000 1.024 98 V CB -0.548 31.071 31.823 -0.340 0.000 0.651 98 V HN 0.487 nan 8.190 nan 0.000 0.449 99 K N 0.389 120.620 120.400 -0.281 0.000 2.063 99 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 99 K C 2.351 178.926 176.600 -0.041 0.000 1.048 99 K CA 1.908 58.058 56.287 -0.229 0.000 0.928 99 K CB -0.302 31.949 32.500 -0.414 0.000 0.713 99 K HN 0.386 nan 8.250 nan 0.000 0.442 100 R N 0.684 121.163 120.500 -0.036 0.000 2.096 100 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 100 R C 1.865 178.231 176.300 0.109 0.000 1.127 100 R CA 2.168 58.293 56.100 0.041 0.000 0.968 100 R CB -0.324 30.001 30.300 0.042 0.000 0.861 100 R HN 0.179 nan 8.270 nan 0.000 0.440 101 D N -0.627 119.833 120.400 0.099 0.000 2.117 101 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 101 D C 1.769 178.226 176.300 0.261 0.000 0.987 101 D CA 1.376 55.491 54.000 0.192 0.000 0.829 101 D CB 0.177 41.034 40.800 0.095 0.000 0.961 101 D HN 0.116 nan 8.370 nan 0.000 0.460 102 V N 0.633 120.666 119.914 0.197 0.000 2.379 102 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 102 V C 1.887 178.131 176.094 0.250 0.000 1.044 102 V CA 1.805 64.259 62.300 0.255 0.000 1.036 102 V CB -0.548 31.459 31.823 0.307 0.000 0.664 102 V HN 0.225 nan 8.190 nan 0.000 0.453 103 D N 0.160 120.675 120.400 0.191 0.000 2.123 103 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 103 D C 2.011 178.395 176.300 0.140 0.000 0.992 103 D CA 1.121 55.211 54.000 0.149 0.000 0.833 103 D CB -0.163 40.704 40.800 0.112 0.000 0.954 103 D HN 0.212 nan 8.370 nan 0.000 0.455 104 L N 0.008 121.342 121.223 0.184 0.000 2.056 104 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 104 L C 2.167 179.125 176.870 0.148 0.000 1.078 104 L CA 0.940 55.903 54.840 0.205 0.000 0.749 104 L CB -1.245 41.002 42.059 0.314 0.000 0.901 104 L HN 0.005 nan 8.230 nan 0.000 0.433 105 F N -0.552 119.339 119.950 -0.097 0.000 2.161 105 F HA -0.257 4.270 4.527 -0.000 0.000 0.300 105 F C 2.062 177.716 175.800 -0.243 0.000 1.089 105 F CA 1.432 59.123 58.000 -0.516 0.000 1.282 105 F CB -0.010 38.714 39.000 -0.461 0.000 1.010 105 F HN 0.017 nan 8.300 nan 0.000 0.485 106 L N -0.572 120.602 121.223 -0.082 0.000 2.168 106 L HA 0.030 4.370 4.340 -0.000 0.000 0.203 106 L C 2.437 179.245 176.870 -0.103 0.000 1.078 106 L CA 2.053 56.818 54.840 -0.126 0.000 0.780 106 L CB -1.349 40.725 42.059 0.025 0.000 0.939 106 L HN 0.387 nan 8.230 nan 0.000 0.451 107 T N -4.811 109.724 114.554 -0.032 0.000 2.975 107 T HA 0.315 4.664 4.350 -0.000 0.000 0.257 107 T C 0.979 175.680 174.700 0.002 0.000 1.003 107 T CA 0.240 62.333 62.100 -0.012 0.000 0.932 107 T CB -0.012 68.866 68.868 0.018 0.000 1.087 107 T HN 0.127 nan 8.240 nan 0.000 0.512 108 G N 2.184 110.998 108.800 0.023 0.000 2.599 108 G HA2 0.456 4.416 3.960 -0.000 0.000 0.264 108 G HA3 0.456 4.416 3.960 -0.000 0.000 0.264 108 G C 0.233 175.153 174.900 0.034 0.000 1.200 108 G CA -0.067 45.065 45.100 0.053 0.000 0.896 108 G HN 0.546 nan 8.290 nan 0.000 0.536 109 T N -1.014 113.569 114.554 0.048 0.000 2.860 109 T HA 0.260 4.610 4.350 -0.000 0.000 0.299 109 T C -1.472 173.277 174.700 0.081 0.000 1.045 109 T CA -0.984 61.142 62.100 0.042 0.000 1.071 109 T CB 1.556 70.446 68.868 0.038 0.000 0.985 109 T HN 0.160 nan 8.240 nan 0.000 0.537 110 P HA -0.089 nan 4.420 nan 0.000 0.216 110 P C 1.100 178.483 177.300 0.137 0.000 1.153 110 P CA 1.059 64.231 63.100 0.121 0.000 0.858 110 P CB -0.011 31.733 31.700 0.073 0.000 0.789 111 D N -0.688 119.762 120.400 0.083 0.000 2.117 111 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 111 D C 1.927 178.269 176.300 0.070 0.000 0.987 111 D CA 1.108 55.145 54.000 0.062 0.000 0.829 111 D CB -0.502 40.322 40.800 0.040 0.000 0.961 111 D HN 0.318 nan 8.370 nan 0.000 0.460 112 E N -0.630 119.623 120.200 0.089 0.000 2.051 112 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 112 E C 2.008 178.694 176.600 0.144 0.000 0.991 112 E CA 0.715 57.174 56.400 0.098 0.000 0.799 112 E CB -0.202 29.556 29.700 0.097 0.000 0.748 112 E HN 0.334 nan 8.360 nan 0.000 0.449 113 Y N 1.327 121.672 120.300 0.075 0.000 2.145 113 Y HA -0.241 4.308 4.550 -0.002 0.000 0.286 113 Y C 2.109 178.077 175.900 0.114 0.000 1.145 113 Y CA 1.180 59.349 58.100 0.115 0.000 1.148 113 Y CB -0.468 38.082 38.460 0.149 0.000 0.981 113 Y HN -0.186 nan 8.280 nan 0.000 0.507 114 V N 0.762 120.613 119.914 -0.106 0.000 2.358 114 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 114 V C 2.377 178.394 176.094 -0.129 0.000 1.047 114 V CA 2.143 64.326 62.300 -0.196 0.000 1.035 114 V CB -0.746 31.058 31.823 -0.031 0.000 0.658 114 V HN 0.489 nan 8.190 nan 0.000 0.452 115 E N -0.072 120.098 120.200 -0.050 0.000 2.085 115 E HA -0.308 4.041 4.350 -0.000 0.000 0.194 115 E C 2.336 178.913 176.600 -0.039 0.000 0.994 115 E CA 1.611 57.992 56.400 -0.032 0.000 0.801 115 E CB -0.194 29.504 29.700 -0.004 0.000 0.743 115 E HN 0.590 nan 8.360 nan 0.000 0.453 116 Q N 0.502 120.286 119.800 -0.027 0.000 2.124 116 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 116 Q C 2.240 178.274 176.000 0.056 0.000 0.977 116 Q CA 1.543 57.361 55.803 0.025 0.000 0.850 116 Q CB 0.003 28.793 28.738 0.087 0.000 0.901 116 Q HN 0.312 nan 8.270 nan 0.000 0.429 117 V N 1.463 121.332 119.914 -0.076 0.000 2.407 117 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 117 V C 2.538 178.651 176.094 0.032 0.000 1.055 117 V CA 1.728 64.008 62.300 -0.033 0.000 1.049 117 V CB -1.179 30.510 31.823 -0.223 0.000 0.662 117 V HN 0.441 nan 8.190 nan 0.000 0.455 118 A N -0.776 122.026 122.820 -0.030 0.000 2.070 118 A HA -0.253 4.066 4.320 -0.000 0.000 0.220 118 A C 2.142 179.690 177.584 -0.059 0.000 1.159 118 A CA 1.529 53.547 52.037 -0.031 0.000 0.656 118 A CB -0.443 18.533 19.000 -0.039 0.000 0.800 118 A HN 0.652 nan 8.150 nan 0.000 0.453 119 Q N -2.078 117.652 119.800 -0.117 0.000 2.291 119 Q HA -0.161 4.178 4.340 -0.000 0.000 0.205 119 Q C 1.079 176.825 176.000 -0.425 0.000 0.970 119 Q CA 1.501 57.126 55.803 -0.298 0.000 0.876 119 Q CB -0.162 28.311 28.738 -0.443 0.000 0.935 119 Q HN 0.914 nan 8.270 nan 0.000 0.455 120 Y N -0.663 119.620 120.300 -0.028 0.000 2.535 120 Y HA 0.258 4.807 4.550 -0.001 0.000 0.264 120 Y C 0.290 176.180 175.900 -0.017 0.000 1.087 120 Y CA 0.034 58.122 58.100 -0.021 0.000 1.285 120 Y CB 1.005 39.453 38.460 -0.021 0.000 1.200 120 Y HN -0.228 nan 8.280 nan 0.000 0.514 121 K N 0.301 120.772 120.400 0.119 0.000 2.739 121 K HA 0.581 4.901 4.320 -0.000 0.000 0.288 121 K C -0.955 175.665 176.600 0.033 0.000 1.142 121 K CA 0.021 56.348 56.287 0.067 0.000 1.060 121 K CB 0.652 33.196 32.500 0.073 0.000 1.338 121 K HN -0.028 nan 8.250 nan 0.000 0.514 122 A N 5.437 128.265 122.820 0.014 0.000 2.577 122 A HA 0.320 4.639 4.320 -0.000 0.000 0.280 122 A C -0.006 177.580 177.584 0.004 0.000 1.331 122 A CA -0.428 51.609 52.037 0.001 0.000 0.935 122 A CB -0.164 18.829 19.000 -0.012 0.000 1.082 122 A HN 0.594 nan 8.150 nan 0.000 0.525 123 L N 0.235 121.465 121.223 0.012 0.000 2.462 123 L HA 0.110 4.450 4.340 -0.000 0.000 0.272 123 L C -1.407 175.470 176.870 0.012 0.000 1.166 123 L CA -1.357 53.491 54.840 0.013 0.000 0.880 123 L CB 0.827 42.896 42.059 0.018 0.000 1.142 123 L HN 0.156 nan 8.230 nan 0.000 0.473 124 P HA -0.179 nan 4.420 nan 0.000 0.215 124 P C 1.681 178.990 177.300 0.015 0.000 1.153 124 P CA 1.046 64.152 63.100 0.010 0.000 0.853 124 P CB 0.100 31.805 31.700 0.009 0.000 0.788 125 V N -3.487 116.438 119.914 0.017 0.000 2.626 125 V HA -0.142 3.977 4.120 -0.000 0.000 0.252 125 V C 2.083 178.194 176.094 0.028 0.000 1.067 125 V CA 1.549 63.862 62.300 0.022 0.000 1.081 125 V CB -1.697 30.139 31.823 0.021 0.000 0.686 125 V HN -0.063 nan 8.190 nan 0.000 0.468 126 V N 0.488 120.418 119.914 0.028 0.000 2.358 126 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 126 V C 2.602 178.714 176.094 0.030 0.000 1.047 126 V CA 2.286 64.607 62.300 0.034 0.000 1.035 126 V CB -0.542 31.300 31.823 0.032 0.000 0.658 126 V HN 0.484 nan 8.190 nan 0.000 0.452 127 L N -0.539 120.694 121.223 0.017 0.000 2.072 127 L HA -0.146 4.193 4.340 -0.000 0.000 0.205 127 L C 2.528 179.416 176.870 0.029 0.000 1.079 127 L CA 1.526 56.371 54.840 0.008 0.000 0.752 127 L CB -0.641 41.417 42.059 -0.002 0.000 0.906 127 L HN 0.350 nan 8.230 nan 0.000 0.436 128 E N 0.203 120.421 120.200 0.030 0.000 2.051 128 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 128 E C 2.001 178.630 176.600 0.049 0.000 0.991 128 E CA 1.246 57.668 56.400 0.035 0.000 0.799 128 E CB -0.144 29.571 29.700 0.026 0.000 0.748 128 E HN 0.424 nan 8.360 nan 0.000 0.449 129 N N 0.349 119.079 118.700 0.051 0.000 2.120 129 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 129 N C 1.862 177.432 175.510 0.099 0.000 1.024 129 N CA 1.166 54.252 53.050 0.060 0.000 0.852 129 N CB 0.011 38.531 38.487 0.056 0.000 1.003 129 N HN 0.097 nan 8.380 nan 0.000 0.424 130 A N 1.518 124.413 122.820 0.125 0.000 1.902 130 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 130 A C 2.273 180.050 177.584 0.323 0.000 1.181 130 A CA 1.133 53.317 52.037 0.245 0.000 0.623 130 A CB -0.643 18.422 19.000 0.109 0.000 0.818 130 A HN 0.364 nan 8.150 nan 0.000 0.443 131 R N -0.502 120.110 120.500 0.188 0.000 2.092 131 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 131 R C 1.907 178.278 176.300 0.118 0.000 1.119 131 R CA 1.408 57.607 56.100 0.164 0.000 0.970 131 R CB -0.354 30.003 30.300 0.094 0.000 0.864 131 R HN 0.563 nan 8.270 nan 0.000 0.440 132 I N 0.646 121.268 120.570 0.087 0.000 2.179 132 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 132 I C 2.107 178.244 176.117 0.033 0.000 1.088 132 I CA 1.273 62.600 61.300 0.044 0.000 1.357 132 I CB -0.159 37.857 38.000 0.027 0.000 1.051 132 I HN 0.207 nan 8.210 nan 0.000 0.409 133 L N 0.338 121.600 121.223 0.065 0.000 2.046 133 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 133 L C 2.583 179.497 176.870 0.074 0.000 1.077 133 L CA 1.199 56.069 54.840 0.049 0.000 0.747 133 L CB -0.553 41.537 42.059 0.052 0.000 0.896 133 L HN 0.167 nan 8.230 nan 0.000 0.432 134 K N 0.625 121.104 120.400 0.133 0.000 2.032 134 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 134 K C 1.856 178.362 176.600 -0.157 0.000 1.048 134 K CA 1.638 57.844 56.287 -0.134 0.000 0.927 134 K CB -0.259 32.287 32.500 0.076 0.000 0.712 134 K HN 0.156 nan 8.250 nan 0.000 0.441 135 N N 0.234 118.907 118.700 -0.046 0.000 2.149 135 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 135 N C 1.914 177.379 175.510 -0.074 0.000 1.019 135 N CA 1.352 54.372 53.050 -0.051 0.000 0.857 135 N CB -0.929 37.550 38.487 -0.013 0.000 0.997 135 N HN 0.368 nan 8.380 nan 0.000 0.426 136 c N 0.754 119.310 118.600 -0.072 0.000 2.432 136 c HA -0.044 4.526 4.570 -0.000 0.000 0.277 136 c C 2.858 176.887 174.090 -0.103 0.000 1.249 136 c CA 1.280 57.566 56.329 -0.073 0.000 1.725 136 c CB -1.004 41.468 42.510 -0.063 0.000 2.028 136 c HN 0.376 nan 8.230 nan 0.000 0.477 137 V N -0.236 119.574 119.914 -0.174 0.000 2.515 137 V HA -0.067 4.053 4.120 -0.000 0.000 0.250 137 V C 2.070 178.045 176.094 -0.198 0.000 1.058 137 V CA 2.602 64.776 62.300 -0.210 0.000 1.064 137 V CB -1.043 30.543 31.823 -0.396 0.000 0.675 137 V HN 0.377 nan 8.190 nan 0.000 0.461 138 D N 1.464 121.737 120.400 -0.211 0.000 2.144 138 D HA -0.033 4.606 4.640 -0.000 0.000 0.199 138 D C 2.261 178.505 176.300 -0.093 0.000 0.984 138 D CA 1.955 55.866 54.000 -0.149 0.000 0.834 138 D CB -0.303 40.419 40.800 -0.130 0.000 0.955 138 D HN 0.601 nan 8.370 nan 0.000 0.465 139 A N 0.296 123.068 122.820 -0.080 0.000 1.929 139 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 139 A C 2.076 179.632 177.584 -0.046 0.000 1.176 139 A CA 1.203 53.209 52.037 -0.053 0.000 0.628 139 A CB -0.215 18.759 19.000 -0.044 0.000 0.816 139 A HN 0.089 nan 8.150 nan 0.000 0.444 140 K N -1.332 119.037 120.400 -0.052 0.000 2.137 140 K HA 0.166 4.486 4.320 -0.000 0.000 0.202 140 K C 0.170 176.749 176.600 -0.035 0.000 1.052 140 K CA 0.235 56.500 56.287 -0.037 0.000 0.961 140 K CB -0.034 32.447 32.500 -0.031 0.000 0.741 140 K HN 0.477 nan 8.250 nan 0.000 0.452 141 M N 2.072 121.643 119.600 -0.048 0.000 2.188 141 M HA 0.066 4.546 4.480 -0.000 0.000 0.357 141 M C 0.233 176.510 176.300 -0.038 0.000 1.204 141 M CA -0.531 54.744 55.300 -0.041 0.000 1.095 141 M CB 1.603 34.171 32.600 -0.053 0.000 1.604 141 M HN 0.118 nan 8.290 nan 0.000 0.464 142 T N -1.124 113.413 114.554 -0.027 0.000 2.766 142 T HA 0.156 4.505 4.350 -0.000 0.000 0.295 142 T C 0.952 175.638 174.700 -0.023 0.000 1.024 142 T CA -0.512 61.574 62.100 -0.023 0.000 1.018 142 T CB 0.814 69.672 68.868 -0.016 0.000 1.002 142 T HN 0.728 nan 8.240 nan 0.000 0.532 143 E N 0.211 120.399 120.200 -0.019 0.000 2.097 143 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 143 E C 2.049 178.642 176.600 -0.012 0.000 1.000 143 E CA 1.763 58.153 56.400 -0.016 0.000 0.804 143 E CB -0.130 29.563 29.700 -0.012 0.000 0.740 143 E HN 0.929 nan 8.360 nan 0.000 0.454 144 E N 0.996 121.190 120.200 -0.010 0.000 2.110 144 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 144 E C 1.524 178.120 176.600 -0.007 0.000 0.988 144 E CA 1.319 57.715 56.400 -0.007 0.000 0.804 144 E CB 0.106 29.803 29.700 -0.006 0.000 0.745 144 E HN 0.121 nan 8.360 nan 0.000 0.458 145 D N 0.572 120.966 120.400 -0.010 0.000 2.117 145 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 145 D C 1.836 178.132 176.300 -0.008 0.000 0.987 145 D CA 0.903 54.898 54.000 -0.009 0.000 0.829 145 D CB -0.026 40.767 40.800 -0.013 0.000 0.961 145 D HN 0.136 nan 8.370 nan 0.000 0.460 146 K N 0.927 121.319 120.400 -0.014 0.000 2.057 146 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 146 K C 2.077 178.678 176.600 0.000 0.000 1.050 146 K CA 0.575 56.854 56.287 -0.013 0.000 0.935 146 K CB -0.228 32.256 32.500 -0.027 0.000 0.715 146 K HN 0.322 nan 8.250 nan 0.000 0.439 147 E N 0.793 120.993 120.200 0.000 0.000 2.058 147 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 147 E C 1.866 178.470 176.600 0.007 0.000 0.997 147 E CA 0.891 57.294 56.400 0.006 0.000 0.801 147 E CB -0.034 29.668 29.700 0.003 0.000 0.746 147 E HN 0.288 nan 8.360 nan 0.000 0.450 148 N N 0.221 118.922 118.700 0.002 0.000 2.270 148 N HA -0.086 4.654 4.740 -0.000 0.000 0.181 148 N C 1.746 177.256 175.510 -0.000 0.000 1.016 148 N CA 0.902 53.952 53.050 0.000 0.000 0.870 148 N CB -0.005 38.480 38.487 -0.002 0.000 0.979 148 N HN 0.083 nan 8.380 nan 0.000 0.431 149 A N 1.427 124.251 122.820 0.007 0.000 1.902 149 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 149 A C 2.346 179.939 177.584 0.015 0.000 1.181 149 A CA 0.890 52.935 52.037 0.014 0.000 0.623 149 A CB -0.623 18.397 19.000 0.033 0.000 0.818 149 A HN 0.175 nan 8.150 nan 0.000 0.443 150 L N 0.326 121.564 121.223 0.024 0.000 2.056 150 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 150 L C 3.011 179.890 176.870 0.015 0.000 1.078 150 L CA 1.514 56.376 54.840 0.036 0.000 0.749 150 L CB -0.437 41.651 42.059 0.048 0.000 0.901 150 L HN 0.601 nan 8.230 nan 0.000 0.433 151 S N -0.204 115.500 115.700 0.005 0.000 2.402 151 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 151 S C 1.965 176.548 174.600 -0.029 0.000 1.021 151 S CA 0.597 58.795 58.200 -0.003 0.000 0.974 151 S CB -0.534 62.666 63.200 0.000 0.000 0.800 151 S HN 0.332 nan 8.310 nan 0.000 0.484 152 L N 1.164 122.363 121.223 -0.039 0.000 2.072 152 L HA 0.141 4.481 4.340 -0.000 0.000 0.205 152 L C 2.254 179.047 176.870 -0.127 0.000 1.079 152 L CA 1.529 56.332 54.840 -0.063 0.000 0.752 152 L CB -0.992 41.038 42.059 -0.048 0.000 0.906 152 L HN 0.374 nan 8.230 nan 0.000 0.436 153 L N -0.073 121.053 121.223 -0.161 0.000 2.083 153 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 153 L C 2.268 178.764 176.870 -0.624 0.000 1.083 153 L CA 1.231 55.836 54.840 -0.392 0.000 0.752 153 L CB -0.540 41.362 42.059 -0.262 0.000 0.899 153 L HN 0.242 nan 8.230 nan 0.000 0.433 154 D N 0.114 120.376 120.400 -0.230 0.000 2.144 154 D HA -0.173 4.466 4.640 -0.000 0.000 0.199 154 D C 2.179 178.442 176.300 -0.062 0.000 0.984 154 D CA 1.134 55.102 54.000 -0.053 0.000 0.834 154 D CB -0.008 40.819 40.800 0.044 0.000 0.955 154 D HN 0.264 nan 8.370 nan 0.000 0.465 155 K N 0.090 120.441 120.400 -0.082 0.000 2.147 155 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 155 K C 2.224 178.788 176.600 -0.060 0.000 1.049 155 K CA 0.499 56.757 56.287 -0.049 0.000 0.936 155 K CB 0.095 32.570 32.500 -0.042 0.000 0.722 155 K HN 0.197 nan 8.250 nan 0.000 0.446 156 I N 0.030 120.515 120.570 -0.142 0.000 2.163 156 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 156 I C 1.830 177.941 176.117 -0.011 0.000 1.081 156 I CA 1.348 62.580 61.300 -0.112 0.000 1.353 156 I CB -0.294 37.593 38.000 -0.189 0.000 1.054 156 I HN 0.116 nan 8.210 nan 0.000 0.407 157 Y N 0.823 121.150 120.300 0.045 0.000 2.373 157 Y HA -0.132 4.418 4.550 -0.001 0.000 0.293 157 Y C 2.734 178.639 175.900 0.008 0.000 1.129 157 Y CA 1.212 59.319 58.100 0.012 0.000 1.226 157 Y CB -1.308 37.145 38.460 -0.011 0.000 1.000 157 Y HN 0.291 nan 8.280 nan 0.000 0.549 158 T N -4.196 110.446 114.554 0.146 0.000 3.069 158 T HA 0.164 4.513 4.350 -0.000 0.000 0.252 158 T C 0.765 175.499 174.700 0.058 0.000 1.053 158 T CA 0.024 62.177 62.100 0.089 0.000 0.964 158 T CB -0.172 68.737 68.868 0.068 0.000 1.005 158 T HN 0.075 nan 8.240 nan 0.000 0.532 159 S N 2.314 118.047 115.700 0.055 0.000 2.564 159 S HA 0.262 4.732 4.470 -0.000 0.000 0.278 159 S C -1.573 173.052 174.600 0.043 0.000 1.333 159 S CA -1.336 56.887 58.200 0.039 0.000 1.048 159 S CB 1.028 64.247 63.200 0.032 0.000 0.900 159 S HN 0.034 nan 8.310 nan 0.000 0.505 160 P HA -0.020 nan 4.420 nan 0.000 0.222 160 P C 1.018 178.340 177.300 0.036 0.000 1.147 160 P CA 0.931 64.050 63.100 0.031 0.000 0.790 160 P CB 0.001 31.715 31.700 0.023 0.000 0.780 161 L N -1.892 119.354 121.223 0.038 0.000 2.456 161 L HA -0.119 4.221 4.340 -0.000 0.000 0.224 161 L C 2.443 179.353 176.870 0.067 0.000 1.148 161 L CA 0.757 55.624 54.840 0.045 0.000 0.825 161 L CB -0.685 41.397 42.059 0.038 0.000 0.937 161 L HN 0.184 nan 8.230 nan 0.000 0.450 162 c N -0.475 118.169 118.600 0.073 0.000 2.543 162 c HA 0.110 4.679 4.570 -0.000 0.000 0.289 162 c C 2.437 176.573 174.090 0.077 0.000 1.368 162 c CA -0.061 56.326 56.329 0.096 0.000 1.778 162 c CB -0.380 42.201 42.510 0.118 0.000 2.155 162 c HN 0.435 nan 8.230 nan 0.000 0.529 163 L N 0.511 121.770 121.223 0.060 0.000 2.249 163 L HA 0.204 4.544 4.340 -0.000 0.000 0.207 163 L C 1.268 178.159 176.870 0.036 0.000 1.090 163 L CA 0.902 55.768 54.840 0.044 0.000 0.802 163 L CB -0.405 41.676 42.059 0.037 0.000 0.947 163 L HN 0.457 nan 8.230 nan 0.000 0.453 164 E N 0.000 120.221 120.200 0.035 0.000 2.725 164 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 164 E CA 0.000 56.417 56.400 0.028 0.000 0.976 164 E CB 0.000 29.714 29.700 0.023 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440