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 2hld_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKEVEMRL KSIKNIEKIT KTMKIVASTR LSKAEKAKIS AKKMDEAEQL DATA SEQUENCE FYKNAETKNX XXXXXXXXXX KELIVAITSD KGLCGSIHSQ LAKAVRRHLN DATA SEQUENCE DQPNADIVTI GDKIKMQLLR THPNNIKLSI NGIGKDAPTF QESALIADKL DATA SEQUENCE LSVMKAGTYP KISIFYNDPV SSLSFEPSEK PIFNAKTIEQ SPSFGKFEID DATA SEQUENCE TDANVPRDLF EYTLANQMLT AMAQGYAAEI SARRNAMDNA SKNAGDMINR DATA SEQUENCE YSILYNRTRQ AVITNELVDI ITGASS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.059 52.037 0.036 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 T N -1.235 113.337 114.554 0.030 0.000 2.828 2 T HA 0.485 4.834 4.350 -0.002 0.000 0.290 2 T C 1.327 176.047 174.700 0.033 0.000 1.019 2 T CA 0.232 62.345 62.100 0.021 0.000 1.031 2 T CB 0.986 69.866 68.868 0.020 0.000 1.001 2 T HN 0.684 nan 8.240 nan 0.000 0.531 3 L N 0.535 121.766 121.223 0.013 0.000 1.989 3 L HA -0.077 4.261 4.340 -0.002 0.000 0.211 3 L C 2.787 179.714 176.870 0.095 0.000 1.071 3 L CA 2.060 56.909 54.840 0.015 0.000 0.749 3 L CB -0.543 41.495 42.059 -0.034 0.000 0.890 3 L HN 0.885 nan 8.230 nan 0.000 0.431 4 K N 0.503 120.946 120.400 0.072 0.000 2.034 4 K HA -0.293 4.026 4.320 -0.002 0.000 0.214 4 K C 1.843 178.487 176.600 0.074 0.000 1.051 4 K CA 2.372 58.703 56.287 0.074 0.000 0.931 4 K CB -0.402 32.125 32.500 0.045 0.000 0.715 4 K HN 0.451 nan 8.250 nan 0.000 0.446 5 E N -0.586 119.652 120.200 0.063 0.000 2.147 5 E HA -0.208 4.141 4.350 -0.002 0.000 0.199 5 E C 1.871 178.526 176.600 0.092 0.000 1.005 5 E CA 1.676 58.114 56.400 0.064 0.000 0.810 5 E CB -0.042 29.695 29.700 0.061 0.000 0.736 5 E HN 0.170 nan 8.360 nan 0.000 0.460 6 V N 0.510 120.509 119.914 0.141 0.000 2.446 6 V HA -0.181 3.937 4.120 -0.002 0.000 0.244 6 V C 2.257 178.470 176.094 0.198 0.000 1.039 6 V CA 1.778 64.210 62.300 0.220 0.000 1.045 6 V CB -0.285 31.704 31.823 0.276 0.000 0.681 6 V HN 0.269 nan 8.190 nan 0.000 0.459 7 E N 0.883 121.209 120.200 0.211 0.000 2.150 7 E HA -0.252 4.097 4.350 -0.002 0.000 0.193 7 E C 2.220 178.811 176.600 -0.015 0.000 0.985 7 E CA 1.820 58.276 56.400 0.093 0.000 0.814 7 E CB -0.149 29.640 29.700 0.147 0.000 0.752 7 E HN 0.722 nan 8.360 nan 0.000 0.466 8 M N -0.756 118.845 119.600 0.002 0.000 2.388 8 M HA 0.122 4.600 4.480 -0.002 0.000 0.265 8 M C 2.199 178.453 176.300 -0.077 0.000 1.088 8 M CA 1.005 56.285 55.300 -0.034 0.000 1.134 8 M CB 0.028 32.620 32.600 -0.014 0.000 1.384 8 M HN -0.128 nan 8.290 nan 0.000 0.447 9 R N 1.060 121.504 120.500 -0.094 0.000 2.092 9 R HA -0.044 4.295 4.340 -0.002 0.000 0.231 9 R C 2.053 178.145 176.300 -0.347 0.000 1.119 9 R CA 1.388 57.356 56.100 -0.221 0.000 0.970 9 R CB -0.548 29.611 30.300 -0.235 0.000 0.864 9 R HN 0.514 nan 8.270 nan 0.000 0.440 10 L N 0.389 121.462 121.223 -0.250 0.000 2.131 10 L HA 0.055 4.394 4.340 -0.002 0.000 0.206 10 L C 1.593 178.367 176.870 -0.159 0.000 1.087 10 L CA 1.766 56.476 54.840 -0.217 0.000 0.767 10 L CB -0.213 41.778 42.059 -0.113 0.000 0.917 10 L HN 0.034 nan 8.230 nan 0.000 0.441 11 K N -0.919 119.402 120.400 -0.133 0.000 2.097 11 K HA -0.126 4.192 4.320 -0.002 0.000 0.205 11 K C 2.338 178.882 176.600 -0.093 0.000 1.050 11 K CA 1.282 57.508 56.287 -0.103 0.000 0.938 11 K CB -0.254 32.196 32.500 -0.084 0.000 0.718 11 K HN 0.449 nan 8.250 nan 0.000 0.442 12 S N 1.185 116.821 115.700 -0.107 0.000 2.353 12 S HA -0.164 4.304 4.470 -0.002 0.000 0.222 12 S C 1.956 176.498 174.600 -0.096 0.000 1.035 12 S CA 1.252 59.395 58.200 -0.095 0.000 1.025 12 S CB -0.269 62.869 63.200 -0.103 0.000 0.902 12 S HN 0.233 nan 8.310 nan 0.000 0.440 13 I N 1.163 121.653 120.570 -0.133 0.000 2.315 13 I HA -0.120 4.049 4.170 -0.002 0.000 0.248 13 I C 2.729 178.805 176.117 -0.069 0.000 1.117 13 I CA 1.225 62.462 61.300 -0.106 0.000 1.404 13 I CB -0.289 37.626 38.000 -0.140 0.000 1.071 13 I HN 0.287 nan 8.210 nan 0.000 0.419 14 K N 0.577 120.933 120.400 -0.074 0.000 2.152 14 K HA -0.174 4.144 4.320 -0.002 0.000 0.206 14 K C 1.809 178.384 176.600 -0.042 0.000 1.048 14 K CA 1.300 57.556 56.287 -0.052 0.000 0.933 14 K CB -0.123 32.342 32.500 -0.059 0.000 0.721 14 K HN 0.326 nan 8.250 nan 0.000 0.447 15 N N 0.788 119.460 118.700 -0.046 0.000 2.207 15 N HA -0.038 4.701 4.740 -0.002 0.000 0.182 15 N C 1.833 177.325 175.510 -0.030 0.000 1.020 15 N CA 0.850 53.879 53.050 -0.036 0.000 0.858 15 N CB -0.139 38.326 38.487 -0.037 0.000 0.991 15 N HN 0.122 nan 8.380 nan 0.000 0.427 16 I N 1.565 122.115 120.570 -0.034 0.000 2.118 16 I HA -0.265 3.904 4.170 -0.002 0.000 0.241 16 I C 2.454 178.559 176.117 -0.019 0.000 1.070 16 I CA 1.304 62.589 61.300 -0.026 0.000 1.327 16 I CB -0.242 37.741 38.000 -0.029 0.000 1.034 16 I HN 0.218 nan 8.210 nan 0.000 0.405 17 E N 1.296 121.485 120.200 -0.019 0.000 2.085 17 E HA -0.288 4.060 4.350 -0.002 0.000 0.194 17 E C 2.199 178.792 176.600 -0.012 0.000 0.994 17 E CA 1.423 57.816 56.400 -0.012 0.000 0.801 17 E CB -0.011 29.683 29.700 -0.011 0.000 0.743 17 E HN 0.371 nan 8.360 nan 0.000 0.453 18 K N 0.131 120.522 120.400 -0.016 0.000 2.097 18 K HA -0.118 4.200 4.320 -0.002 0.000 0.205 18 K C 2.167 178.760 176.600 -0.012 0.000 1.050 18 K CA 0.690 56.969 56.287 -0.014 0.000 0.938 18 K CB 0.059 32.549 32.500 -0.017 0.000 0.718 18 K HN 0.085 nan 8.250 nan 0.000 0.442 19 I N 1.498 122.060 120.570 -0.014 0.000 2.110 19 I HA -0.248 3.921 4.170 -0.002 0.000 0.236 19 I C 2.673 178.784 176.117 -0.010 0.000 1.068 19 I CA 1.952 63.244 61.300 -0.012 0.000 1.333 19 I CB -1.878 36.114 38.000 -0.014 0.000 1.054 19 I HN 0.333 nan 8.210 nan 0.000 0.402 20 T N -0.588 113.961 114.554 -0.009 0.000 2.760 20 T HA -0.298 4.051 4.350 -0.002 0.000 0.269 20 T C 1.945 176.641 174.700 -0.006 0.000 1.047 20 T CA 1.926 64.022 62.100 -0.007 0.000 1.139 20 T CB -0.435 68.430 68.868 -0.005 0.000 0.855 20 T HN 0.263 nan 8.240 nan 0.000 0.471 21 K N 0.563 120.960 120.400 -0.006 0.000 2.103 21 K HA -0.043 4.275 4.320 -0.002 0.000 0.204 21 K C 2.432 179.029 176.600 -0.005 0.000 1.052 21 K CA 1.473 57.757 56.287 -0.005 0.000 0.945 21 K CB -0.324 32.173 32.500 -0.004 0.000 0.722 21 K HN 0.409 nan 8.250 nan 0.000 0.443 22 T N 1.017 115.567 114.554 -0.006 0.000 2.737 22 T HA -0.156 4.192 4.350 -0.002 0.000 0.265 22 T C 1.609 176.306 174.700 -0.006 0.000 1.038 22 T CA 1.395 63.491 62.100 -0.006 0.000 1.144 22 T CB -0.192 68.672 68.868 -0.006 0.000 0.866 22 T HN 0.165 nan 8.240 nan 0.000 0.434 23 M N 1.919 121.515 119.600 -0.008 0.000 2.108 23 M HA -0.056 4.423 4.480 -0.002 0.000 0.261 23 M C 2.078 178.372 176.300 -0.011 0.000 1.066 23 M CA 1.614 56.908 55.300 -0.010 0.000 1.107 23 M CB -0.584 32.009 32.600 -0.011 0.000 1.356 23 M HN 0.108 nan 8.290 nan 0.000 0.406 24 K N -0.371 120.023 120.400 -0.009 0.000 2.103 24 K HA -0.183 4.135 4.320 -0.002 0.000 0.207 24 K C 1.775 178.370 176.600 -0.007 0.000 1.048 24 K CA 1.921 58.203 56.287 -0.009 0.000 0.930 24 K CB -0.343 32.154 32.500 -0.005 0.000 0.716 24 K HN 0.502 nan 8.250 nan 0.000 0.444 25 I N 0.372 120.939 120.570 -0.005 0.000 2.480 25 I HA -0.174 3.994 4.170 -0.002 0.000 0.251 25 I C 2.100 178.216 176.117 -0.003 0.000 1.124 25 I CA 0.265 61.564 61.300 -0.003 0.000 1.444 25 I CB 0.097 38.096 38.000 -0.001 0.000 1.098 25 I HN -0.066 nan 8.210 nan 0.000 0.428 26 V N 1.298 121.210 119.914 -0.004 0.000 2.392 26 V HA -0.317 3.802 4.120 -0.002 0.000 0.249 26 V C 2.739 178.829 176.094 -0.007 0.000 1.059 26 V CA 2.038 64.336 62.300 -0.003 0.000 1.051 26 V CB -0.996 30.825 31.823 -0.004 0.000 0.658 26 V HN 0.492 nan 8.190 nan 0.000 0.455 27 A N -0.330 122.481 122.820 -0.015 0.000 1.858 27 A HA -0.209 4.110 4.320 -0.002 0.000 0.216 27 A C 2.498 180.072 177.584 -0.018 0.000 1.190 27 A CA 2.241 54.262 52.037 -0.027 0.000 0.617 27 A CB -0.809 18.170 19.000 -0.035 0.000 0.827 27 A HN 0.508 nan 8.150 nan 0.000 0.443 28 S N -0.134 115.561 115.700 -0.009 0.000 2.365 28 S HA -0.173 4.296 4.470 -0.002 0.000 0.225 28 S C 2.052 176.656 174.600 0.006 0.000 1.039 28 S CA 1.947 60.147 58.200 -0.001 0.000 1.033 28 S CB -0.770 62.431 63.200 0.001 0.000 0.887 28 S HN 0.727 nan 8.310 nan 0.000 0.447 29 T N 1.597 116.155 114.554 0.008 0.000 2.665 29 T HA -0.148 4.200 4.350 -0.002 0.000 0.268 29 T C 1.847 176.562 174.700 0.025 0.000 1.035 29 T CA 1.332 63.441 62.100 0.015 0.000 1.151 29 T CB -0.225 68.651 68.868 0.013 0.000 0.862 29 T HN 0.313 nan 8.240 nan 0.000 0.438 30 R N 0.095 120.608 120.500 0.021 0.000 2.148 30 R HA 0.040 4.379 4.340 -0.002 0.000 0.223 30 R C 2.288 178.620 176.300 0.053 0.000 1.088 30 R CA 0.656 56.780 56.100 0.040 0.000 0.985 30 R CB -0.269 30.036 30.300 0.008 0.000 0.880 30 R HN 0.270 nan 8.270 nan 0.000 0.451 31 L N -0.120 121.115 121.223 0.021 0.000 2.095 31 L HA 0.022 4.361 4.340 -0.002 0.000 0.204 31 L C 1.846 178.744 176.870 0.048 0.000 1.080 31 L CA 1.730 56.585 54.840 0.025 0.000 0.759 31 L CB -0.332 41.727 42.059 -0.000 0.000 0.914 31 L HN -0.048 nan 8.230 nan 0.000 0.439 32 S N -0.409 115.314 115.700 0.038 0.000 2.402 32 S HA -0.178 4.290 4.470 -0.002 0.000 0.229 32 S C 1.905 176.532 174.600 0.044 0.000 1.021 32 S CA 1.331 59.552 58.200 0.036 0.000 0.974 32 S CB -0.231 62.984 63.200 0.026 0.000 0.800 32 S HN 0.387 nan 8.310 nan 0.000 0.484 33 K N 1.733 122.166 120.400 0.055 0.000 2.288 33 K HA 0.159 4.477 4.320 -0.002 0.000 0.201 33 K C 1.545 178.194 176.600 0.081 0.000 1.048 33 K CA 1.022 57.344 56.287 0.059 0.000 0.956 33 K CB -0.259 32.279 32.500 0.064 0.000 0.746 33 K HN 0.256 nan 8.250 nan 0.000 0.461 34 A N -0.012 122.881 122.820 0.122 0.000 2.115 34 A HA 0.092 4.411 4.320 -0.002 0.000 0.211 34 A C 1.528 179.176 177.584 0.107 0.000 1.169 34 A CA 0.301 52.442 52.037 0.173 0.000 0.787 34 A CB -0.107 19.082 19.000 0.316 0.000 0.858 34 A HN 0.212 nan 8.150 nan 0.000 0.474 35 E N 0.800 121.044 120.200 0.074 0.000 2.208 35 E HA -0.097 4.252 4.350 -0.002 0.000 0.193 35 E C 1.507 178.130 176.600 0.039 0.000 0.988 35 E CA 0.849 57.280 56.400 0.053 0.000 0.828 35 E CB -0.134 29.591 29.700 0.042 0.000 0.763 35 E HN 0.628 nan 8.360 nan 0.000 0.478 36 K N 0.448 120.869 120.400 0.034 0.000 2.167 36 K HA 0.065 4.384 4.320 -0.002 0.000 0.203 36 K C 2.018 178.625 176.600 0.012 0.000 1.052 36 K CA 0.858 57.158 56.287 0.021 0.000 0.956 36 K CB 0.086 32.597 32.500 0.017 0.000 0.735 36 K HN -0.019 nan 8.250 nan 0.000 0.451 37 A N 1.465 124.292 122.820 0.010 0.000 2.067 37 A HA -0.084 4.234 4.320 -0.002 0.000 0.217 37 A C 1.955 179.539 177.584 -0.001 0.000 1.156 37 A CA 1.047 53.077 52.037 -0.011 0.000 0.683 37 A CB -0.072 18.899 19.000 -0.049 0.000 0.808 37 A HN 0.105 nan 8.150 nan 0.000 0.455 38 K N -0.562 119.851 120.400 0.023 0.000 2.202 38 K HA 0.111 4.430 4.320 -0.002 0.000 0.201 38 K C 1.574 178.188 176.600 0.024 0.000 1.051 38 K CA 0.370 56.674 56.287 0.029 0.000 0.977 38 K CB -0.042 32.490 32.500 0.053 0.000 0.792 38 K HN 0.310 nan 8.250 nan 0.000 0.469 39 I N 1.328 121.913 120.570 0.024 0.000 2.252 39 I HA -0.173 3.996 4.170 -0.002 0.000 0.245 39 I C 1.957 178.084 176.117 0.016 0.000 1.102 39 I CA 1.269 62.582 61.300 0.022 0.000 1.385 39 I CB -0.765 37.248 38.000 0.022 0.000 1.064 39 I HN 0.065 nan 8.210 nan 0.000 0.414 40 S N 0.519 116.226 115.700 0.011 0.000 2.474 40 S HA 0.006 4.475 4.470 -0.002 0.000 0.235 40 S C 1.974 176.576 174.600 0.004 0.000 0.997 40 S CA 1.008 59.212 58.200 0.006 0.000 0.949 40 S CB 0.033 63.233 63.200 0.000 0.000 0.766 40 S HN 0.531 nan 8.310 nan 0.000 0.517 41 A N 0.904 123.725 122.820 0.001 0.000 2.014 41 A HA 0.226 4.545 4.320 -0.002 0.000 0.210 41 A C 1.907 179.489 177.584 -0.003 0.000 1.188 41 A CA 0.442 52.475 52.037 -0.006 0.000 0.731 41 A CB -0.087 18.899 19.000 -0.023 0.000 0.858 41 A HN 0.308 nan 8.150 nan 0.000 0.464 42 K N -0.156 120.247 120.400 0.006 0.000 2.296 42 K HA 0.002 4.321 4.320 -0.002 0.000 0.200 42 K C 1.605 178.221 176.600 0.025 0.000 1.048 42 K CA 0.583 56.879 56.287 0.015 0.000 0.966 42 K CB 0.084 32.599 32.500 0.025 0.000 0.754 42 K HN 0.152 nan 8.250 nan 0.000 0.466 43 K N 0.519 120.935 120.400 0.026 0.000 2.062 43 K HA -0.040 4.279 4.320 -0.002 0.000 0.205 43 K C 1.883 178.507 176.600 0.040 0.000 1.051 43 K CA 0.934 57.240 56.287 0.032 0.000 0.941 43 K CB -0.082 32.434 32.500 0.027 0.000 0.719 43 K HN 0.198 nan 8.250 nan 0.000 0.440 44 M N 1.073 120.694 119.600 0.035 0.000 2.460 44 M HA -0.165 4.313 4.480 -0.002 0.000 0.263 44 M C 0.983 177.319 176.300 0.060 0.000 1.071 44 M CA 1.376 56.704 55.300 0.048 0.000 1.096 44 M CB -0.006 32.616 32.600 0.036 0.000 1.408 44 M HN -0.048 nan 8.290 nan 0.000 0.463 45 D N 0.192 120.617 120.400 0.042 0.000 2.234 45 D HA -0.106 4.532 4.640 -0.002 0.000 0.205 45 D C 1.571 177.915 176.300 0.073 0.000 0.962 45 D CA 1.094 55.118 54.000 0.041 0.000 0.855 45 D CB 0.256 41.060 40.800 0.007 0.000 0.951 45 D HN 0.437 nan 8.370 nan 0.000 0.500 46 E N -0.705 119.538 120.200 0.073 0.000 2.400 46 E HA 0.118 4.467 4.350 -0.002 0.000 0.195 46 E C 1.778 178.441 176.600 0.105 0.000 1.012 46 E CA 0.305 56.758 56.400 0.088 0.000 0.875 46 E CB 0.335 30.076 29.700 0.069 0.000 0.859 46 E HN 0.239 nan 8.360 nan 0.000 0.498 47 A N 1.366 124.245 122.820 0.099 0.000 1.874 47 A HA -0.171 4.147 4.320 -0.002 0.000 0.214 47 A C 2.040 179.711 177.584 0.146 0.000 1.189 47 A CA 1.401 53.501 52.037 0.106 0.000 0.615 47 A CB -0.214 18.835 19.000 0.082 0.000 0.830 47 A HN 0.098 nan 8.150 nan 0.000 0.443 48 E N -0.287 120.017 120.200 0.174 0.000 2.107 48 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 48 E C 2.028 178.857 176.600 0.381 0.000 0.982 48 E CA 1.560 58.114 56.400 0.257 0.000 0.809 48 E CB -0.182 29.667 29.700 0.249 0.000 0.756 48 E HN 0.668 nan 8.360 nan 0.000 0.459 49 Q N -0.800 119.191 119.800 0.319 0.000 2.408 49 Q HA 0.047 4.386 4.340 -0.002 0.000 0.205 49 Q C 1.697 177.907 176.000 0.350 0.000 0.919 49 Q CA 0.017 56.056 55.803 0.392 0.000 0.932 49 Q CB 0.159 29.021 28.738 0.208 0.000 1.058 49 Q HN 0.270 nan 8.270 nan 0.000 0.517 50 L N 0.325 121.700 121.223 0.254 0.000 2.046 50 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 50 L C 1.856 178.846 176.870 0.199 0.000 1.077 50 L CA 1.644 56.602 54.840 0.196 0.000 0.747 50 L CB -0.856 41.301 42.059 0.163 0.000 0.896 50 L HN 0.293 nan 8.230 nan 0.000 0.432 51 F N -0.231 119.744 119.950 0.041 0.000 2.027 51 F HA -0.382 4.143 4.527 -0.002 0.000 0.297 51 F C 2.222 177.960 175.800 -0.103 0.000 1.129 51 F CA 2.223 60.120 58.000 -0.172 0.000 1.195 51 F CB -1.062 37.648 39.000 -0.483 0.000 0.960 51 F HN 0.201 nan 8.300 nan 0.000 0.485 52 Y N 0.684 120.806 120.300 -0.297 0.000 2.207 52 Y HA -0.209 4.340 4.550 -0.001 0.000 0.287 52 Y C 2.403 178.198 175.900 -0.175 0.000 1.156 52 Y CA 1.548 59.448 58.100 -0.334 0.000 1.182 52 Y CB -0.852 37.676 38.460 0.112 0.000 0.979 52 Y HN 0.006 nan 8.280 nan 0.000 0.521 53 K N 0.262 120.726 120.400 0.107 0.000 2.103 53 K HA -0.153 4.166 4.320 -0.002 0.000 0.207 53 K C 1.436 178.052 176.600 0.027 0.000 1.048 53 K CA 1.235 57.569 56.287 0.079 0.000 0.930 53 K CB -0.459 32.100 32.500 0.098 0.000 0.716 53 K HN 0.401 nan 8.250 nan 0.000 0.444 54 N N 0.690 119.400 118.700 0.017 0.000 2.197 54 N HA -0.036 4.702 4.740 -0.002 0.000 0.184 54 N C 1.543 177.085 175.510 0.053 0.000 1.030 54 N CA 1.223 54.313 53.050 0.067 0.000 0.851 54 N CB -0.380 38.238 38.487 0.219 0.000 1.003 54 N HN 0.120 nan 8.380 nan 0.000 0.430 55 A N 0.937 123.740 122.820 -0.029 0.000 2.259 55 A HA 0.128 4.447 4.320 -0.002 0.000 0.212 55 A C 0.984 178.521 177.584 -0.077 0.000 1.178 55 A CA 1.594 53.602 52.037 -0.048 0.000 0.734 55 A CB -1.320 17.441 19.000 -0.398 0.000 0.774 55 A HN 0.473 nan 8.150 nan 0.000 0.481 56 E N -2.803 117.351 120.200 -0.077 0.000 2.494 56 E HA -0.223 4.125 4.350 -0.002 0.000 0.249 56 E C 0.705 177.230 176.600 -0.124 0.000 1.184 56 E CA 1.936 58.300 56.400 -0.060 0.000 0.727 56 E CB -2.776 26.906 29.700 -0.029 0.000 1.281 56 E HN 2.124 nan 8.360 nan 0.000 0.405 57 T N -0.846 113.583 114.554 -0.207 0.000 2.866 57 T HA 0.604 4.953 4.350 -0.002 0.000 0.293 57 T C 0.534 174.831 174.700 -0.671 0.000 1.005 57 T CA 1.657 63.491 62.100 -0.444 0.000 1.162 57 T CB 0.033 68.602 68.868 -0.498 0.000 0.968 57 T HN 1.756 nan 8.240 nan 0.000 0.530 58 K N 1.409 121.488 120.400 -0.535 0.000 2.508 58 K HA 0.880 5.199 4.320 -0.002 0.000 0.260 58 K C -0.061 176.460 176.600 -0.132 0.000 0.949 58 K CA -0.100 56.023 56.287 -0.274 0.000 0.834 58 K CB 0.083 32.535 32.500 -0.080 0.000 1.365 58 K HN 1.353 nan 8.250 nan 0.000 0.437 72 E N 3.705 124.106 120.200 0.333 0.000 2.363 72 E HA 0.330 4.679 4.350 -0.002 0.000 0.281 72 E C -2.012 174.681 176.600 0.154 0.000 0.953 72 E CA -0.815 55.763 56.400 0.296 0.000 0.778 72 E CB 1.528 31.344 29.700 0.194 0.000 1.220 72 E HN 0.342 nan 8.360 nan 0.000 0.431 73 L N 5.246 126.376 121.223 -0.155 0.000 2.272 73 L HA 0.532 4.870 4.340 -0.002 0.000 0.289 73 L C -1.165 175.612 176.870 -0.155 0.000 1.032 73 L CA -0.278 54.304 54.840 -0.429 0.000 0.810 73 L CB 1.081 42.606 42.059 -0.890 0.000 1.205 73 L HN 0.544 nan 8.230 nan 0.000 0.422 74 I N 5.769 126.284 120.570 -0.092 0.000 2.321 74 I HA 0.323 4.492 4.170 -0.002 0.000 0.291 74 I C -0.611 175.486 176.117 -0.034 0.000 0.998 74 I CA -0.746 60.544 61.300 -0.016 0.000 1.227 74 I CB 1.589 39.575 38.000 -0.023 0.000 1.368 74 I HN 0.210 nan 8.210 nan 0.000 0.466 75 V N 6.309 126.224 119.914 0.001 0.000 2.350 75 V HA 0.540 4.659 4.120 -0.002 0.000 0.276 75 V C 0.399 176.530 176.094 0.063 0.000 1.028 75 V CA -0.480 61.817 62.300 -0.006 0.000 0.860 75 V CB 1.301 33.100 31.823 -0.041 0.000 0.990 75 V HN 0.817 nan 8.190 nan 0.000 0.453 76 A N 7.220 130.061 122.820 0.035 0.000 2.271 76 A HA 0.820 5.139 4.320 -0.002 0.000 0.317 76 A C -0.529 177.089 177.584 0.055 0.000 1.245 76 A CA -0.489 51.584 52.037 0.060 0.000 0.857 76 A CB 0.459 19.447 19.000 -0.019 0.000 1.175 76 A HN 0.664 nan 8.150 nan 0.000 0.512 77 I N 4.187 124.812 120.570 0.092 0.000 2.390 77 I HA 0.338 4.507 4.170 -0.002 0.000 0.283 77 I C 0.725 176.880 176.117 0.063 0.000 1.016 77 I CA -0.163 61.180 61.300 0.072 0.000 1.151 77 I CB 0.369 38.417 38.000 0.080 0.000 1.293 77 I HN 0.834 nan 8.210 nan 0.000 0.458 78 T N 2.184 116.773 114.554 0.059 0.000 1.812 78 T HA 0.618 4.966 4.350 -0.002 0.000 0.173 78 T C 0.489 175.237 174.700 0.080 0.000 0.710 78 T CA 0.316 62.443 62.100 0.046 0.000 1.065 78 T CB 1.124 70.044 68.868 0.088 0.000 3.214 78 T HN 0.588 nan 8.240 nan 0.000 0.403 79 S N -0.016 115.786 115.700 0.170 0.000 2.815 79 S HA 0.485 4.954 4.470 -0.002 0.000 0.296 79 S C -1.015 173.650 174.600 0.107 0.000 1.224 79 S CA -0.281 58.001 58.200 0.137 0.000 0.938 79 S CB 0.829 64.107 63.200 0.129 0.000 1.285 79 S HN 0.422 nan 8.310 nan 0.000 0.549 80 D N 0.417 120.852 120.400 0.060 0.000 2.388 80 D HA 0.286 4.925 4.640 -0.002 0.000 0.208 80 D C -0.247 176.036 176.300 -0.029 0.000 1.035 80 D CA 0.350 54.347 54.000 -0.004 0.000 0.875 80 D CB 0.155 40.955 40.800 -0.001 0.000 0.984 80 D HN 0.362 nan 8.370 nan 0.000 0.508 81 K N 0.719 121.138 120.400 0.031 0.000 2.172 81 K HA 0.554 4.872 4.320 -0.002 0.000 0.276 81 K C 0.595 177.236 176.600 0.068 0.000 1.013 81 K CA -0.512 55.791 56.287 0.026 0.000 0.913 81 K CB 1.911 34.429 32.500 0.030 0.000 1.055 81 K HN -0.020 nan 8.250 nan 0.000 0.461 82 G N 1.255 110.063 108.800 0.014 0.000 2.695 82 G HA2 0.303 4.262 3.960 -0.002 0.000 0.213 82 G HA3 0.303 4.262 3.960 -0.002 0.000 0.213 82 G C -0.170 174.763 174.900 0.056 0.000 1.406 82 G CA -0.963 44.165 45.100 0.047 0.000 1.049 82 G HN 0.692 nan 8.290 nan 0.000 0.573 83 L N -1.305 119.942 121.223 0.040 0.000 3.854 83 L HA -0.213 4.125 4.340 -0.002 0.000 0.460 83 L C 0.420 177.302 176.870 0.020 0.000 1.228 83 L CA 0.218 55.072 54.840 0.025 0.000 0.760 83 L CB -1.953 40.111 42.059 0.008 0.000 1.597 83 L HN 0.702 nan 8.230 nan 0.000 0.852 84 C N -2.000 117.321 119.300 0.036 0.000 3.202 84 C HA 0.692 5.151 4.460 -0.002 0.000 0.237 84 C C 1.512 176.499 174.990 -0.005 0.000 2.183 84 C CA -0.434 58.577 59.018 -0.012 0.000 1.352 84 C CB -0.357 27.349 27.740 -0.057 0.000 2.502 84 C HN 1.316 nan 8.230 nan 0.000 0.524 85 G N 2.890 111.712 108.800 0.036 0.000 2.611 85 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.301 85 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.301 85 G C 0.646 175.600 174.900 0.090 0.000 1.233 85 G CA 1.046 46.186 45.100 0.067 0.000 0.993 85 G HN 1.978 nan 8.290 nan 0.000 0.553 86 S N 0.168 115.949 115.700 0.136 0.000 2.562 86 S HA 0.517 4.985 4.470 -0.002 0.000 0.246 86 S C 1.851 176.559 174.600 0.180 0.000 1.056 86 S CA 0.381 58.673 58.200 0.155 0.000 1.042 86 S CB 0.401 63.688 63.200 0.145 0.000 0.822 86 S HN 0.577 nan 8.310 nan 0.000 0.465 87 I N 3.067 123.603 120.570 -0.056 0.000 2.087 87 I HA -0.252 3.917 4.170 -0.002 0.000 0.240 87 I C 2.500 178.449 176.117 -0.279 0.000 1.054 87 I CA 1.905 62.947 61.300 -0.430 0.000 1.311 87 I CB -1.381 36.169 38.000 -0.750 0.000 1.024 87 I HN 0.555 nan 8.210 nan 0.000 0.402 88 H N 0.068 119.124 119.070 -0.023 0.000 2.462 88 H HA -0.005 4.548 4.556 -0.004 0.000 0.292 88 H C 2.385 177.726 175.328 0.022 0.000 1.049 88 H CA 1.510 57.553 56.048 -0.008 0.000 1.334 88 H CB -0.079 29.674 29.762 -0.015 0.000 1.404 88 H HN 0.421 nan 8.280 nan 0.000 0.544 89 S N 1.327 117.122 115.700 0.157 0.000 2.348 89 S HA -0.174 4.295 4.470 -0.002 0.000 0.219 89 S C 2.063 176.718 174.600 0.092 0.000 1.033 89 S CA 0.842 59.109 58.200 0.111 0.000 0.974 89 S CB -0.444 62.813 63.200 0.095 0.000 0.868 89 S HN 0.595 nan 8.310 nan 0.000 0.459 90 Q N 0.452 120.323 119.800 0.117 0.000 2.488 90 Q HA 0.216 4.555 4.340 -0.002 0.000 0.211 90 Q C 1.921 177.985 176.000 0.108 0.000 0.967 90 Q CA 0.546 56.411 55.803 0.102 0.000 0.926 90 Q CB -0.383 28.410 28.738 0.091 0.000 0.992 90 Q HN 0.529 nan 8.270 nan 0.000 0.506 91 L N 0.386 121.674 121.223 0.108 0.000 2.202 91 L HA 0.203 4.542 4.340 -0.002 0.000 0.205 91 L C 2.324 179.201 176.870 0.012 0.000 1.083 91 L CA 1.272 56.159 54.840 0.078 0.000 0.790 91 L CB -0.302 41.794 42.059 0.060 0.000 0.942 91 L HN 0.257 nan 8.230 nan 0.000 0.452 92 A N -0.704 122.126 122.820 0.017 0.000 2.015 92 A HA -0.207 4.111 4.320 -0.002 0.000 0.219 92 A C 2.354 179.927 177.584 -0.020 0.000 1.163 92 A CA 1.638 53.665 52.037 -0.016 0.000 0.646 92 A CB -0.454 18.559 19.000 0.022 0.000 0.806 92 A HN 0.412 nan 8.150 nan 0.000 0.448 93 K N -0.397 120.010 120.400 0.012 0.000 2.026 93 K HA -0.082 4.237 4.320 -0.002 0.000 0.208 93 K C 2.306 178.911 176.600 0.008 0.000 1.048 93 K CA 1.103 57.401 56.287 0.019 0.000 0.929 93 K CB -0.285 32.234 32.500 0.032 0.000 0.713 93 K HN 0.413 nan 8.250 nan 0.000 0.439 94 A N 0.644 123.474 122.820 0.016 0.000 1.877 94 A HA -0.132 4.186 4.320 -0.002 0.000 0.216 94 A C 2.260 179.777 177.584 -0.111 0.000 1.186 94 A CA 1.574 53.647 52.037 0.059 0.000 0.620 94 A CB -0.696 18.409 19.000 0.175 0.000 0.822 94 A HN 0.144 nan 8.150 nan 0.000 0.443 95 V N -0.110 119.564 119.914 -0.400 0.000 2.295 95 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 95 V C 2.689 178.589 176.094 -0.324 0.000 1.049 95 V CA 2.347 64.201 62.300 -0.743 0.000 1.024 95 V CB -0.778 30.653 31.823 -0.654 0.000 0.648 95 V HN 0.524 nan 8.190 nan 0.000 0.447 96 R N -0.501 119.914 120.500 -0.142 0.000 2.066 96 R HA -0.159 4.180 4.340 -0.002 0.000 0.232 96 R C 2.539 178.855 176.300 0.027 0.000 1.131 96 R CA 1.731 57.822 56.100 -0.014 0.000 0.955 96 R CB -0.399 29.954 30.300 0.089 0.000 0.851 96 R HN 0.411 nan 8.270 nan 0.000 0.432 97 R N -0.066 120.455 120.500 0.035 0.000 2.103 97 R HA -0.241 4.097 4.340 -0.002 0.000 0.242 97 R C 2.131 178.478 176.300 0.077 0.000 1.142 97 R CA 2.163 58.298 56.100 0.058 0.000 0.960 97 R CB -0.346 29.995 30.300 0.067 0.000 0.858 97 R HN 0.371 nan 8.270 nan 0.000 0.439 98 H N -0.839 118.230 119.070 -0.002 0.000 2.457 98 H HA -0.061 4.493 4.556 -0.004 0.000 0.294 98 H C 1.436 176.757 175.328 -0.012 0.000 1.064 98 H CA 1.283 57.356 56.048 0.041 0.000 1.330 98 H CB 0.172 30.025 29.762 0.151 0.000 1.395 98 H HN 0.196 nan 8.280 nan 0.000 0.541 99 L N 0.432 121.675 121.223 0.033 0.000 2.599 99 L HA 0.039 4.378 4.340 -0.002 0.000 0.230 99 L C 1.105 177.963 176.870 -0.020 0.000 1.141 99 L CA 0.680 55.491 54.840 -0.049 0.000 0.877 99 L CB -0.342 41.559 42.059 -0.264 0.000 1.009 99 L HN 0.314 nan 8.230 nan 0.000 0.447 100 N N -0.214 118.489 118.700 0.004 0.000 2.300 100 N HA -0.093 4.646 4.740 -0.002 0.000 0.179 100 N C 0.811 176.313 175.510 -0.014 0.000 1.016 100 N CA 1.039 54.102 53.050 0.021 0.000 0.876 100 N CB 0.036 38.540 38.487 0.029 0.000 0.979 100 N HN 0.315 nan 8.380 nan 0.000 0.432 101 D N 0.107 120.469 120.400 -0.063 0.000 2.349 101 D HA -0.003 4.636 4.640 -0.002 0.000 0.224 101 D C 0.182 176.428 176.300 -0.089 0.000 1.029 101 D CA 0.555 54.505 54.000 -0.083 0.000 0.879 101 D CB 0.249 40.976 40.800 -0.121 0.000 0.906 101 D HN 0.243 nan 8.370 nan 0.000 0.528 102 Q N -0.055 119.698 119.800 -0.078 0.000 3.429 102 Q HA 0.082 4.421 4.340 -0.002 0.000 0.190 102 Q C -2.427 173.571 176.000 -0.003 0.000 0.807 102 Q CA -0.908 54.875 55.803 -0.033 0.000 0.854 102 Q CB 1.494 30.214 28.738 -0.031 0.000 1.481 102 Q HN -0.091 nan 8.270 nan 0.000 0.463 103 P HA -0.094 nan 4.420 nan 0.000 0.222 103 P C 0.613 177.936 177.300 0.038 0.000 1.153 103 P CA 0.917 64.037 63.100 0.033 0.000 0.798 103 P CB 0.174 31.911 31.700 0.061 0.000 0.796 104 N N 0.463 119.187 118.700 0.041 0.000 2.521 104 N HA 0.004 4.742 4.740 -0.002 0.000 0.188 104 N C 0.604 176.153 175.510 0.065 0.000 1.146 104 N CA 0.037 53.117 53.050 0.050 0.000 0.893 104 N CB -0.865 37.649 38.487 0.045 0.000 0.975 104 N HN -0.032 nan 8.380 nan 0.000 0.451 105 A N 0.622 123.481 122.820 0.064 0.000 2.555 105 A HA 0.070 4.388 4.320 -0.002 0.000 0.233 105 A C -0.394 177.232 177.584 0.070 0.000 1.060 105 A CA 0.167 52.255 52.037 0.085 0.000 0.759 105 A CB -0.049 18.995 19.000 0.074 0.000 0.995 105 A HN 0.307 nan 8.150 nan 0.000 0.506 106 D N 0.334 120.791 120.400 0.096 0.000 2.210 106 D HA 0.565 5.203 4.640 -0.002 0.000 0.249 106 D C -0.283 176.003 176.300 -0.024 0.000 1.062 106 D CA 0.308 54.342 54.000 0.056 0.000 0.891 106 D CB 1.040 41.916 40.800 0.126 0.000 1.186 106 D HN 0.381 nan 8.370 nan 0.000 0.432 107 I N 1.644 122.199 120.570 -0.025 0.000 2.406 107 I HA 0.286 4.455 4.170 -0.002 0.000 0.290 107 I C -0.664 175.428 176.117 -0.042 0.000 0.999 107 I CA -1.003 60.268 61.300 -0.048 0.000 1.124 107 I CB 1.902 39.869 38.000 -0.055 0.000 1.289 107 I HN -0.072 nan 8.210 nan 0.000 0.441 108 V N 4.757 124.639 119.914 -0.053 0.000 2.384 108 V HA 0.342 4.460 4.120 -0.002 0.000 0.287 108 V C 0.215 176.290 176.094 -0.031 0.000 1.020 108 V CA -0.477 61.797 62.300 -0.042 0.000 0.850 108 V CB 1.915 33.705 31.823 -0.056 0.000 0.987 108 V HN 0.837 nan 8.190 nan 0.000 0.436 109 T N 3.644 118.185 114.554 -0.022 0.000 2.767 109 T HA 0.725 5.073 4.350 -0.002 0.000 0.284 109 T C -0.503 174.192 174.700 -0.009 0.000 0.973 109 T CA -0.438 61.655 62.100 -0.012 0.000 0.996 109 T CB 1.005 69.868 68.868 -0.008 0.000 0.927 109 T HN 0.355 nan 8.240 nan 0.000 0.456 110 I N 3.009 123.579 120.570 -0.000 0.000 2.359 110 I HA 0.597 4.765 4.170 -0.002 0.000 0.284 110 I C 0.722 176.850 176.117 0.019 0.000 1.018 110 I CA -0.192 61.108 61.300 0.000 0.000 1.173 110 I CB 0.757 38.751 38.000 -0.010 0.000 1.326 110 I HN 1.194 nan 8.210 nan 0.000 0.462 111 G N 4.503 113.312 108.800 0.015 0.000 3.233 111 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.686 111 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.686 111 G C -0.065 174.841 174.900 0.011 0.000 1.153 111 G CA -0.844 44.272 45.100 0.027 0.000 0.853 111 G HN 0.596 nan 8.290 nan 0.000 0.582 112 D N 0.876 121.270 120.400 -0.010 0.000 2.149 112 D HA -0.095 4.543 4.640 -0.002 0.000 0.198 112 D C 2.447 178.709 176.300 -0.064 0.000 0.990 112 D CA 1.188 55.168 54.000 -0.034 0.000 0.839 112 D CB 0.180 40.955 40.800 -0.041 0.000 0.948 112 D HN 0.435 nan 8.370 nan 0.000 0.460 113 K N 0.505 120.833 120.400 -0.121 0.000 2.026 113 K HA -0.125 4.194 4.320 -0.002 0.000 0.208 113 K C 2.243 178.789 176.600 -0.091 0.000 1.048 113 K CA 0.336 56.478 56.287 -0.242 0.000 0.929 113 K CB -0.607 31.406 32.500 -0.813 0.000 0.713 113 K HN 0.207 nan 8.250 nan 0.000 0.439 114 I N 1.757 122.340 120.570 0.022 0.000 2.493 114 I HA -0.211 3.958 4.170 -0.002 0.000 0.254 114 I C 2.337 178.460 176.117 0.010 0.000 1.160 114 I CA 1.278 62.606 61.300 0.047 0.000 1.445 114 I CB -0.067 37.975 38.000 0.070 0.000 1.086 114 I HN 0.087 nan 8.210 nan 0.000 0.433 115 K N -0.310 120.088 120.400 -0.003 0.000 2.097 115 K HA -0.189 4.130 4.320 -0.002 0.000 0.206 115 K C 1.977 178.572 176.600 -0.008 0.000 1.049 115 K CA 1.325 57.608 56.287 -0.007 0.000 0.933 115 K CB 0.020 32.514 32.500 -0.011 0.000 0.717 115 K HN 0.182 nan 8.250 nan 0.000 0.442 116 M N 0.993 120.581 119.600 -0.021 0.000 2.062 116 M HA -0.136 4.342 4.480 -0.002 0.000 0.259 116 M C 2.128 178.423 176.300 -0.009 0.000 1.076 116 M CA 1.508 56.795 55.300 -0.022 0.000 1.122 116 M CB -1.261 31.315 32.600 -0.041 0.000 1.312 116 M HN 0.160 nan 8.290 nan 0.000 0.412 117 Q N 0.004 119.801 119.800 -0.006 0.000 2.182 117 Q HA -0.223 4.116 4.340 -0.002 0.000 0.213 117 Q C 2.066 178.081 176.000 0.024 0.000 1.000 117 Q CA 1.663 57.473 55.803 0.012 0.000 0.889 117 Q CB -0.545 28.209 28.738 0.027 0.000 0.932 117 Q HN 0.363 nan 8.270 nan 0.000 0.415 118 L N -0.830 120.408 121.223 0.026 0.000 2.354 118 L HA -0.033 4.305 4.340 -0.002 0.000 0.212 118 L C 1.987 178.892 176.870 0.057 0.000 1.091 118 L CA 0.513 55.385 54.840 0.053 0.000 0.828 118 L CB -0.502 41.572 42.059 0.025 0.000 0.973 118 L HN 0.146 nan 8.230 nan 0.000 0.461 119 L N -0.298 120.942 121.223 0.027 0.000 2.275 119 L HA -0.128 4.211 4.340 -0.002 0.000 0.215 119 L C 2.642 179.518 176.870 0.010 0.000 1.119 119 L CA 1.469 56.321 54.840 0.020 0.000 0.790 119 L CB -0.644 41.418 42.059 0.006 0.000 0.919 119 L HN 0.246 nan 8.230 nan 0.000 0.443 120 R N -1.954 118.548 120.500 0.003 0.000 2.093 120 R HA -0.095 4.244 4.340 -0.002 0.000 0.224 120 R C 1.990 178.268 176.300 -0.036 0.000 1.101 120 R CA 1.615 57.707 56.100 -0.013 0.000 0.979 120 R CB -0.088 30.205 30.300 -0.012 0.000 0.877 120 R HN 0.332 nan 8.270 nan 0.000 0.441 121 T N -1.712 112.820 114.554 -0.037 0.000 3.014 121 T HA 0.086 4.434 4.350 -0.002 0.000 0.250 121 T C -0.364 174.119 174.700 -0.362 0.000 1.060 121 T CA 0.239 62.249 62.100 -0.149 0.000 1.040 121 T CB 0.193 69.016 68.868 -0.074 0.000 0.971 121 T HN 0.410 nan 8.240 nan 0.000 0.497 122 H N 0.262 119.324 119.070 -0.012 0.000 3.083 122 H HA 0.291 4.844 4.556 -0.004 0.000 0.217 122 H C -2.100 173.224 175.328 -0.007 0.000 1.397 122 H CA -0.997 55.045 56.048 -0.009 0.000 1.248 122 H CB 1.155 30.909 29.762 -0.014 0.000 2.199 122 H HN 0.145 nan 8.280 nan 0.000 0.521 123 P HA -0.164 nan 4.420 nan 0.000 0.218 123 P C 0.614 177.941 177.300 0.045 0.000 1.146 123 P CA 1.306 64.431 63.100 0.042 0.000 0.813 123 P CB 0.535 32.245 31.700 0.016 0.000 0.778 124 N N -0.965 117.769 118.700 0.056 0.000 2.395 124 N HA -0.006 4.732 4.740 -0.002 0.000 0.175 124 N C 1.482 177.023 175.510 0.050 0.000 1.029 124 N CA 0.241 53.319 53.050 0.046 0.000 0.897 124 N CB -0.441 38.071 38.487 0.041 0.000 0.991 124 N HN 0.039 nan 8.380 nan 0.000 0.441 125 N N 0.509 119.247 118.700 0.063 0.000 2.443 125 N HA -0.052 4.687 4.740 -0.002 0.000 0.184 125 N C -0.088 175.437 175.510 0.026 0.000 1.037 125 N CA 0.608 53.684 53.050 0.043 0.000 0.896 125 N CB 0.284 38.784 38.487 0.022 0.000 0.959 125 N HN 0.321 nan 8.380 nan 0.000 0.442 126 I N 0.980 121.566 120.570 0.026 0.000 2.352 126 I HA 0.039 4.208 4.170 -0.002 0.000 0.290 126 I C 1.377 177.503 176.117 0.016 0.000 1.036 126 I CA 0.104 61.411 61.300 0.013 0.000 1.336 126 I CB 1.301 39.309 38.000 0.012 0.000 1.407 126 I HN -0.122 nan 8.210 nan 0.000 0.497 127 K N 5.150 125.557 120.400 0.012 0.000 2.474 127 K HA 0.328 4.646 4.320 -0.002 0.000 0.204 127 K C -0.671 175.936 176.600 0.011 0.000 1.220 127 K CA -0.062 56.237 56.287 0.019 0.000 0.966 127 K CB 0.889 33.410 32.500 0.035 0.000 1.049 127 K HN 0.415 nan 8.250 nan 0.000 0.554 128 L N 0.293 121.516 121.223 0.000 0.000 2.482 128 L HA 0.426 4.765 4.340 -0.002 0.000 0.263 128 L C -1.725 175.138 176.870 -0.011 0.000 0.957 128 L CA -0.286 54.551 54.840 -0.005 0.000 0.836 128 L CB 2.279 44.332 42.059 -0.009 0.000 1.324 128 L HN -0.110 nan 8.230 nan 0.000 0.406 129 S N 5.079 120.773 115.700 -0.010 0.000 2.594 129 S HA 0.781 5.250 4.470 -0.002 0.000 0.296 129 S C -0.940 173.652 174.600 -0.013 0.000 1.124 129 S CA -0.682 57.511 58.200 -0.011 0.000 1.011 129 S CB 0.614 63.809 63.200 -0.008 0.000 1.016 129 S HN 0.437 nan 8.310 nan 0.000 0.485 130 I N 4.139 124.700 120.570 -0.016 0.000 2.488 130 I HA 0.537 4.705 4.170 -0.002 0.000 0.299 130 I C 0.221 176.331 176.117 -0.012 0.000 0.984 130 I CA -0.735 60.555 61.300 -0.018 0.000 1.250 130 I CB 1.458 39.442 38.000 -0.026 0.000 1.389 130 I HN 0.662 nan 8.210 nan 0.000 0.488 131 N N 1.661 120.354 118.700 -0.012 0.000 2.242 131 N HA 0.603 5.341 4.740 -0.002 0.000 0.292 131 N C -0.181 175.326 175.510 -0.005 0.000 1.125 131 N CA 0.227 53.272 53.050 -0.008 0.000 0.783 131 N CB 2.041 40.522 38.487 -0.009 0.000 1.558 131 N HN 0.841 nan 8.380 nan 0.000 0.472 132 G N 1.977 110.777 108.800 -0.000 0.000 2.385 132 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.294 132 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.294 132 G C 0.180 175.086 174.900 0.010 0.000 1.070 132 G CA 0.148 45.250 45.100 0.004 0.000 1.172 132 G HN 0.465 nan 8.290 nan 0.000 0.516 133 I N -0.027 120.556 120.570 0.021 0.000 3.883 133 I HA 0.121 4.290 4.170 -0.002 0.000 0.305 133 I C 2.789 178.949 176.117 0.071 0.000 1.247 133 I CA 1.373 62.692 61.300 0.032 0.000 1.350 133 I CB -1.107 36.910 38.000 0.029 0.000 1.194 133 I HN 0.367 nan 8.210 nan 0.000 0.441 134 G N 2.288 111.130 108.800 0.070 0.000 2.624 134 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.221 134 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.221 134 G C 1.718 176.693 174.900 0.126 0.000 1.169 134 G CA 1.258 46.410 45.100 0.086 0.000 0.771 134 G HN 0.314 nan 8.290 nan 0.000 0.598 135 K N 0.607 121.064 120.400 0.095 0.000 1.975 135 K HA -0.027 4.291 4.320 -0.002 0.000 0.224 135 K C 0.896 177.595 176.600 0.165 0.000 1.038 135 K CA 1.281 57.625 56.287 0.096 0.000 1.009 135 K CB -0.395 32.137 32.500 0.054 0.000 0.750 135 K HN 0.318 nan 8.250 nan 0.000 0.445 136 D N -0.525 119.941 120.400 0.110 0.000 2.398 136 D HA 0.224 4.863 4.640 -0.002 0.000 0.247 136 D C -0.565 175.721 176.300 -0.023 0.000 1.227 136 D CA -0.034 54.011 54.000 0.075 0.000 0.980 136 D CB 0.600 41.402 40.800 0.004 0.000 1.106 136 D HN 0.374 nan 8.370 nan 0.000 0.493 137 A N 0.872 123.541 122.820 -0.252 0.000 2.448 137 A HA 0.323 4.641 4.320 -0.002 0.000 0.239 137 A C -2.082 175.192 177.584 -0.517 0.000 1.080 137 A CA -0.771 50.777 52.037 -0.815 0.000 0.779 137 A CB -0.363 18.337 19.000 -0.500 0.000 1.026 137 A HN 0.412 nan 8.150 nan 0.000 0.499 138 P HA 0.366 nan 4.420 nan 0.000 0.278 138 P C -0.524 176.668 177.300 -0.180 0.000 1.238 138 P CA 0.051 62.989 63.100 -0.271 0.000 0.794 138 P CB 1.095 32.657 31.700 -0.229 0.000 0.955 139 T N -1.562 112.922 114.554 -0.116 0.000 2.909 139 T HA 0.296 4.645 4.350 -0.002 0.000 0.299 139 T C 0.612 175.298 174.700 -0.023 0.000 1.073 139 T CA -0.616 61.454 62.100 -0.051 0.000 0.999 139 T CB 0.874 69.721 68.868 -0.036 0.000 1.098 139 T HN 0.166 nan 8.240 nan 0.000 0.477 140 F N 1.385 121.276 119.950 -0.099 0.000 2.184 140 F HA -0.181 4.345 4.527 -0.002 0.000 0.301 140 F C 2.635 178.383 175.800 -0.086 0.000 1.076 140 F CA 2.091 60.030 58.000 -0.101 0.000 1.295 140 F CB -0.003 38.941 39.000 -0.094 0.000 1.026 140 F HN 0.819 nan 8.300 nan 0.000 0.494 141 Q N 0.080 119.932 119.800 0.085 0.000 2.124 141 Q HA -0.217 4.122 4.340 -0.002 0.000 0.202 141 Q C 1.953 177.901 176.000 -0.087 0.000 0.977 141 Q CA 1.928 57.745 55.803 0.024 0.000 0.850 141 Q CB -0.091 28.669 28.738 0.036 0.000 0.901 141 Q HN 0.599 nan 8.270 nan 0.000 0.429 142 E N -0.429 119.705 120.200 -0.110 0.000 2.051 142 E HA -0.097 4.252 4.350 -0.002 0.000 0.189 142 E C 2.115 178.599 176.600 -0.193 0.000 0.979 142 E CA 0.778 57.104 56.400 -0.124 0.000 0.803 142 E CB -0.155 29.485 29.700 -0.099 0.000 0.761 142 E HN 0.132 nan 8.360 nan 0.000 0.451 143 S N 0.614 116.152 115.700 -0.270 0.000 2.372 143 S HA -0.280 4.189 4.470 -0.002 0.000 0.227 143 S C 2.083 176.418 174.600 -0.442 0.000 1.044 143 S CA 1.517 59.494 58.200 -0.372 0.000 1.050 143 S CB -0.252 62.653 63.200 -0.493 0.000 0.901 143 S HN 0.385 nan 8.310 nan 0.000 0.447 144 A N 0.735 123.216 122.820 -0.565 0.000 1.855 144 A HA 0.013 4.332 4.320 -0.002 0.000 0.215 144 A C 2.047 179.498 177.584 -0.223 0.000 1.191 144 A CA 1.440 53.215 52.037 -0.437 0.000 0.613 144 A CB -0.816 17.966 19.000 -0.363 0.000 0.829 144 A HN 0.479 nan 8.150 nan 0.000 0.442 145 L N -0.190 120.935 121.223 -0.163 0.000 2.131 145 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 145 L C 2.318 179.127 176.870 -0.101 0.000 1.092 145 L CA 1.316 56.095 54.840 -0.101 0.000 0.759 145 L CB -0.580 41.437 42.059 -0.070 0.000 0.903 145 L HN 0.406 nan 8.230 nan 0.000 0.435 146 I N -1.110 119.384 120.570 -0.128 0.000 2.163 146 I HA -0.270 3.898 4.170 -0.002 0.000 0.240 146 I C 2.526 178.569 176.117 -0.123 0.000 1.081 146 I CA 1.133 62.365 61.300 -0.114 0.000 1.353 146 I CB -0.518 37.408 38.000 -0.123 0.000 1.054 146 I HN 0.198 nan 8.210 nan 0.000 0.407 147 A N 0.153 122.871 122.820 -0.171 0.000 2.024 147 A HA -0.322 3.997 4.320 -0.002 0.000 0.220 147 A C 1.913 179.420 177.584 -0.129 0.000 1.164 147 A CA 2.398 54.328 52.037 -0.178 0.000 0.643 147 A CB -0.817 18.033 19.000 -0.251 0.000 0.806 147 A HN 0.514 nan 8.150 nan 0.000 0.451 148 D N -0.953 119.383 120.400 -0.107 0.000 2.144 148 D HA -0.108 4.530 4.640 -0.002 0.000 0.200 148 D C 1.959 178.236 176.300 -0.039 0.000 0.978 148 D CA 1.165 55.126 54.000 -0.065 0.000 0.833 148 D CB 0.117 40.885 40.800 -0.054 0.000 0.961 148 D HN 0.182 nan 8.370 nan 0.000 0.470 149 K N -0.135 120.240 120.400 -0.042 0.000 2.137 149 K HA 0.007 4.326 4.320 -0.002 0.000 0.202 149 K C 1.990 178.584 176.600 -0.011 0.000 1.052 149 K CA 0.148 56.422 56.287 -0.022 0.000 0.961 149 K CB -0.400 32.084 32.500 -0.027 0.000 0.741 149 K HN 0.191 nan 8.250 nan 0.000 0.452 150 L N 1.206 122.412 121.223 -0.028 0.000 2.043 150 L HA -0.161 4.177 4.340 -0.002 0.000 0.212 150 L C 2.263 179.154 176.870 0.034 0.000 1.075 150 L CA 1.504 56.336 54.840 -0.014 0.000 0.752 150 L CB -1.022 41.008 42.059 -0.048 0.000 0.891 150 L HN 0.060 nan 8.230 nan 0.000 0.432 151 L N -2.168 119.072 121.223 0.027 0.000 2.072 151 L HA -0.122 4.216 4.340 -0.002 0.000 0.205 151 L C 2.373 179.284 176.870 0.069 0.000 1.079 151 L CA 0.888 55.771 54.840 0.071 0.000 0.752 151 L CB -0.531 41.556 42.059 0.047 0.000 0.906 151 L HN 0.146 nan 8.230 nan 0.000 0.436 152 S N -0.677 115.047 115.700 0.040 0.000 2.326 152 S HA -0.143 4.325 4.470 -0.002 0.000 0.211 152 S C 1.852 176.478 174.600 0.043 0.000 1.031 152 S CA 1.142 59.364 58.200 0.036 0.000 0.985 152 S CB -0.471 62.741 63.200 0.020 0.000 0.961 152 S HN 0.164 nan 8.310 nan 0.000 0.436 153 V N 1.776 121.711 119.914 0.035 0.000 2.323 153 V HA -0.019 4.099 4.120 -0.002 0.000 0.244 153 V C 1.885 178.016 176.094 0.061 0.000 1.041 153 V CA 1.413 63.735 62.300 0.038 0.000 1.025 153 V CB -0.343 31.494 31.823 0.023 0.000 0.656 153 V HN 0.394 nan 8.190 nan 0.000 0.451 154 M N -0.835 118.807 119.600 0.070 0.000 2.541 154 M HA 0.188 4.667 4.480 -0.002 0.000 0.252 154 M C 0.727 177.155 176.300 0.214 0.000 1.125 154 M CA 0.411 55.779 55.300 0.113 0.000 1.091 154 M CB -0.434 32.195 32.600 0.050 0.000 1.420 154 M HN 0.214 nan 8.290 nan 0.000 0.486 155 K N -0.514 119.987 120.400 0.168 0.000 3.096 155 K HA -0.183 4.136 4.320 -0.002 0.000 0.266 155 K C 0.922 177.709 176.600 0.312 0.000 1.043 155 K CA 0.738 57.140 56.287 0.192 0.000 0.758 155 K CB -2.598 29.984 32.500 0.137 0.000 1.260 155 K HN 0.447 nan 8.250 nan 0.000 0.481 156 A N 0.074 123.066 122.820 0.287 0.000 2.084 156 A HA -0.120 4.199 4.320 -0.002 0.000 0.221 156 A C 2.348 180.176 177.584 0.407 0.000 1.161 156 A CA 2.313 54.552 52.037 0.336 0.000 0.653 156 A CB -0.469 18.655 19.000 0.207 0.000 0.802 156 A HN 0.607 nan 8.150 nan 0.000 0.457 157 G N -0.400 108.600 108.800 0.333 0.000 2.442 157 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.219 157 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.219 157 G C 1.688 176.616 174.900 0.046 0.000 1.141 157 G CA 1.943 47.155 45.100 0.186 0.000 0.763 157 G HN 0.783 nan 8.290 nan 0.000 0.554 158 T N -2.650 111.955 114.554 0.085 0.000 3.067 158 T HA 0.136 4.485 4.350 -0.002 0.000 0.261 158 T C 0.765 175.426 174.700 -0.066 0.000 1.110 158 T CA -0.253 61.829 62.100 -0.030 0.000 1.113 158 T CB -0.285 68.524 68.868 -0.099 0.000 0.917 158 T HN 0.158 nan 8.240 nan 0.000 0.499 159 Y N 2.665 122.962 120.300 -0.004 0.000 2.442 159 Y HA 0.289 4.838 4.550 -0.002 0.000 0.330 159 Y C -1.308 174.586 175.900 -0.010 0.000 1.129 159 Y CA -2.258 55.846 58.100 0.007 0.000 1.365 159 Y CB 0.881 39.359 38.460 0.031 0.000 1.233 159 Y HN 0.075 nan 8.280 nan 0.000 0.529 160 P HA -0.094 nan 4.420 nan 0.000 0.221 160 P C -0.283 177.086 177.300 0.115 0.000 1.150 160 P CA 1.202 64.350 63.100 0.079 0.000 0.800 160 P CB 0.483 32.216 31.700 0.055 0.000 0.787 161 K N -0.068 120.429 120.400 0.162 0.000 2.468 161 K HA 0.530 4.848 4.320 -0.002 0.000 0.252 161 K C -1.469 175.199 176.600 0.114 0.000 0.932 161 K CA -0.813 55.555 56.287 0.135 0.000 0.794 161 K CB 1.432 34.014 32.500 0.137 0.000 1.241 161 K HN -0.251 nan 8.250 nan 0.000 0.428 162 I N 1.954 122.551 120.570 0.045 0.000 2.468 162 I HA 0.204 4.373 4.170 -0.002 0.000 0.285 162 I C -0.716 175.362 176.117 -0.066 0.000 1.039 162 I CA -0.223 61.066 61.300 -0.019 0.000 1.074 162 I CB 2.158 40.158 38.000 0.000 0.000 1.228 162 I HN 0.352 nan 8.210 nan 0.000 0.436 163 S N 6.224 121.891 115.700 -0.055 0.000 2.451 163 S HA 0.630 5.098 4.470 -0.002 0.000 0.301 163 S C -0.332 174.226 174.600 -0.070 0.000 1.116 163 S CA -0.508 57.629 58.200 -0.104 0.000 1.093 163 S CB 1.044 64.182 63.200 -0.102 0.000 1.017 163 S HN 0.259 nan 8.310 nan 0.000 0.482 164 I N 3.634 124.121 120.570 -0.138 0.000 2.321 164 I HA 0.399 4.568 4.170 -0.002 0.000 0.291 164 I C -0.760 175.324 176.117 -0.055 0.000 0.998 164 I CA -0.499 60.770 61.300 -0.053 0.000 1.227 164 I CB 0.515 38.451 38.000 -0.107 0.000 1.368 164 I HN 0.482 nan 8.210 nan 0.000 0.466 165 F N 7.525 127.488 119.950 0.022 0.000 2.436 165 F HA 0.553 5.078 4.527 -0.004 0.000 0.340 165 F C 0.031 175.915 175.800 0.141 0.000 1.113 165 F CA -0.344 57.682 58.000 0.043 0.000 1.022 165 F CB 1.310 40.276 39.000 -0.057 0.000 1.128 165 F HN 0.436 nan 8.300 nan 0.000 0.466 166 Y N 0.757 121.111 120.300 0.090 0.000 2.689 166 Y HA 0.513 5.064 4.550 0.002 0.000 0.333 166 Y C -1.768 174.162 175.900 0.050 0.000 1.208 166 Y CA -1.752 56.371 58.100 0.039 0.000 1.055 166 Y CB 0.883 39.334 38.460 -0.014 0.000 1.304 166 Y HN 0.375 nan 8.280 nan 0.000 0.455 167 N N 2.102 120.771 118.700 -0.051 0.000 2.438 167 N HA 0.181 4.919 4.740 -0.002 0.000 0.282 167 N C -1.715 173.794 175.510 -0.002 0.000 1.037 167 N CA -0.336 52.662 53.050 -0.087 0.000 0.942 167 N CB 1.506 39.887 38.487 -0.176 0.000 1.136 167 N HN 0.705 nan 8.380 nan 0.000 0.481 168 D N 2.512 122.903 120.400 -0.016 0.000 2.392 168 D HA 0.217 4.855 4.640 -0.002 0.000 0.228 168 D C -2.409 173.979 176.300 0.146 0.000 1.074 168 D CA -1.721 52.329 54.000 0.083 0.000 0.838 168 D CB 1.714 42.510 40.800 -0.007 0.000 1.067 168 D HN 0.191 nan 8.370 nan 0.000 0.511 169 P HA -0.015 nan 4.420 nan 0.000 0.267 169 P C 1.231 178.589 177.300 0.098 0.000 1.328 169 P CA -0.163 63.020 63.100 0.138 0.000 0.990 169 P CB 0.833 32.594 31.700 0.102 0.000 1.168 170 V N 2.549 122.513 119.914 0.083 0.000 2.270 170 V HA -0.158 3.961 4.120 -0.002 0.000 0.245 170 V C 1.667 177.786 176.094 0.041 0.000 1.043 170 V CA 2.520 64.847 62.300 0.044 0.000 1.014 170 V CB -0.741 31.089 31.823 0.012 0.000 0.645 170 V HN 0.689 nan 8.190 nan 0.000 0.447 171 S N -1.418 114.309 115.700 0.045 0.000 3.144 171 S HA 0.257 4.726 4.470 -0.002 0.000 0.325 171 S C 1.211 175.841 174.600 0.049 0.000 1.161 171 S CA 0.287 58.510 58.200 0.039 0.000 0.920 171 S CB 1.095 64.310 63.200 0.024 0.000 1.340 171 S HN 0.371 nan 8.310 nan 0.000 0.681 172 S N 0.315 116.038 115.700 0.037 0.000 2.387 172 S HA 0.108 4.577 4.470 -0.002 0.000 0.226 172 S C 1.695 176.322 174.600 0.044 0.000 1.026 172 S CA 0.748 58.970 58.200 0.037 0.000 0.972 172 S CB -0.911 62.304 63.200 0.025 0.000 0.814 172 S HN 0.563 nan 8.310 nan 0.000 0.477 173 L N 1.645 122.889 121.223 0.034 0.000 2.446 173 L HA 0.240 4.579 4.340 -0.002 0.000 0.219 173 L C 0.266 177.152 176.870 0.027 0.000 1.116 173 L CA 0.351 55.207 54.840 0.026 0.000 0.844 173 L CB 0.126 42.191 42.059 0.010 0.000 0.970 173 L HN 0.486 nan 8.230 nan 0.000 0.457 174 S N -0.721 114.999 115.700 0.033 0.000 2.572 174 S HA 0.523 4.992 4.470 -0.002 0.000 0.274 174 S C -0.720 173.908 174.600 0.047 0.000 1.150 174 S CA -0.907 57.281 58.200 -0.020 0.000 0.944 174 S CB 1.389 64.549 63.200 -0.066 0.000 1.071 174 S HN 0.133 nan 8.310 nan 0.000 0.479 175 F N 0.112 120.045 119.950 -0.027 0.000 2.631 175 F HA 0.976 5.504 4.527 0.002 0.000 0.350 175 F C -0.319 175.454 175.800 -0.046 0.000 1.080 175 F CA -1.049 56.931 58.000 -0.034 0.000 1.026 175 F CB 1.043 40.018 39.000 -0.041 0.000 1.347 175 F HN 0.611 nan 8.300 nan 0.000 0.501 176 E N 1.094 121.369 120.200 0.125 0.000 2.294 176 E HA 0.473 4.822 4.350 -0.002 0.000 0.272 176 E C -3.047 173.574 176.600 0.035 0.000 0.896 176 E CA -2.671 53.709 56.400 -0.035 0.000 0.802 176 E CB 1.910 31.576 29.700 -0.056 0.000 1.267 176 E HN 0.296 nan 8.360 nan 0.000 0.406 177 P HA 0.200 nan 4.420 nan 0.000 0.271 177 P C -1.053 176.168 177.300 -0.132 0.000 1.226 177 P CA -0.071 63.030 63.100 0.002 0.000 0.765 177 P CB 1.070 32.822 31.700 0.086 0.000 0.835 178 S N 1.411 116.895 115.700 -0.361 0.000 2.599 178 S HA 0.482 4.951 4.470 -0.002 0.000 0.287 178 S C -0.940 173.364 174.600 -0.492 0.000 1.105 178 S CA -0.790 57.139 58.200 -0.451 0.000 0.899 178 S CB 2.014 64.827 63.200 -0.644 0.000 1.100 178 S HN 0.441 nan 8.310 nan 0.000 0.482 179 E N 1.429 121.370 120.200 -0.431 0.000 2.212 179 E HA 0.504 4.853 4.350 -0.002 0.000 0.268 179 E C -1.375 175.068 176.600 -0.262 0.000 0.902 179 E CA -0.734 55.262 56.400 -0.674 0.000 0.779 179 E CB 0.997 30.136 29.700 -0.936 0.000 1.172 179 E HN 0.633 nan 8.360 nan 0.000 0.409 180 K N 3.597 123.868 120.400 -0.215 0.000 2.468 180 K HA 0.549 4.868 4.320 -0.002 0.000 0.252 180 K C -2.903 173.541 176.600 -0.259 0.000 0.932 180 K CA -2.029 54.153 56.287 -0.175 0.000 0.794 180 K CB 2.331 34.771 32.500 -0.100 0.000 1.241 180 K HN 0.169 nan 8.250 nan 0.000 0.428 181 P HA 0.196 nan 4.420 nan 0.000 0.279 181 P C -0.526 176.426 177.300 -0.580 0.000 1.239 181 P CA -0.488 62.367 63.100 -0.409 0.000 0.789 181 P CB 0.701 32.118 31.700 -0.472 0.000 0.933 182 I N 3.844 124.167 120.570 -0.411 0.000 2.328 182 I HA 0.239 4.408 4.170 -0.002 0.000 0.287 182 I C 0.296 176.281 176.117 -0.219 0.000 1.012 182 I CA -0.875 60.231 61.300 -0.323 0.000 1.195 182 I CB -0.230 37.730 38.000 -0.067 0.000 1.350 182 I HN 0.172 nan 8.210 nan 0.000 0.464 183 F N 5.667 125.639 119.950 0.036 0.000 2.495 183 F HA 0.147 4.673 4.527 -0.002 0.000 0.365 183 F C 1.147 176.977 175.800 0.049 0.000 1.090 183 F CA -0.646 57.384 58.000 0.049 0.000 1.235 183 F CB -0.182 38.860 39.000 0.070 0.000 1.119 183 F HN 0.510 nan 8.300 nan 0.000 0.562 184 N N 1.757 120.457 118.700 -0.000 0.000 2.379 184 N HA 0.415 5.154 4.740 -0.002 0.000 0.260 184 N C 0.847 176.179 175.510 -0.296 0.000 1.254 184 N CA -0.125 52.578 53.050 -0.578 0.000 0.958 184 N CB 0.096 38.237 38.487 -0.577 0.000 1.208 184 N HN 0.533 nan 8.380 nan 0.000 0.532 185 A N 0.194 122.764 122.820 -0.416 0.000 1.873 185 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 185 A C 1.987 179.516 177.584 -0.093 0.000 1.193 185 A CA 2.006 53.979 52.037 -0.107 0.000 0.629 185 A CB -1.039 17.925 19.000 -0.061 0.000 0.826 185 A HN 0.807 nan 8.150 nan 0.000 0.447 186 K N -1.140 119.188 120.400 -0.120 0.000 2.059 186 K HA -0.191 4.128 4.320 -0.002 0.000 0.212 186 K C 2.014 178.556 176.600 -0.096 0.000 1.050 186 K CA 2.117 58.344 56.287 -0.100 0.000 0.927 186 K CB -0.445 32.004 32.500 -0.086 0.000 0.714 186 K HN 0.541 nan 8.250 nan 0.000 0.447 187 T N 1.329 115.844 114.554 -0.066 0.000 2.904 187 T HA -0.051 4.297 4.350 -0.002 0.000 0.267 187 T C 1.933 176.588 174.700 -0.074 0.000 1.059 187 T CA 1.126 63.195 62.100 -0.052 0.000 1.137 187 T CB -0.091 68.790 68.868 0.022 0.000 0.879 187 T HN 0.173 nan 8.240 nan 0.000 0.467 188 I N 1.053 121.622 120.570 -0.000 0.000 2.113 188 I HA -0.173 3.996 4.170 -0.002 0.000 0.238 188 I C 2.661 178.612 176.117 -0.277 0.000 1.070 188 I CA 1.408 62.733 61.300 0.042 0.000 1.332 188 I CB -0.388 37.767 38.000 0.257 0.000 1.044 188 I HN 0.242 nan 8.210 nan 0.000 0.402 189 E N 0.500 120.422 120.200 -0.462 0.000 2.082 189 E HA -0.345 4.004 4.350 -0.002 0.000 0.215 189 E C 1.908 178.195 176.600 -0.521 0.000 1.048 189 E CA 1.852 57.800 56.400 -0.753 0.000 0.869 189 E CB -0.189 29.283 29.700 -0.380 0.000 0.773 189 E HN 0.532 nan 8.360 nan 0.000 0.466 190 Q N 0.601 120.248 119.800 -0.255 0.000 2.387 190 Q HA 0.015 4.354 4.340 -0.002 0.000 0.211 190 Q C -0.181 175.766 176.000 -0.089 0.000 0.952 190 Q CA -0.125 55.595 55.803 -0.139 0.000 0.957 190 Q CB 0.262 28.942 28.738 -0.096 0.000 1.002 190 Q HN 0.100 nan 8.270 nan 0.000 0.502 191 S N -0.547 115.102 115.700 -0.086 0.000 2.528 191 S HA 0.170 4.639 4.470 -0.002 0.000 0.277 191 S C -1.855 172.766 174.600 0.035 0.000 1.297 191 S CA -1.362 56.816 58.200 -0.036 0.000 1.052 191 S CB 1.113 64.289 63.200 -0.039 0.000 0.917 191 S HN -0.071 nan 8.310 nan 0.000 0.492 192 P HA -0.157 nan 4.420 nan 0.000 0.225 192 P C 0.513 177.844 177.300 0.052 0.000 1.154 192 P CA 1.528 64.639 63.100 0.019 0.000 0.885 192 P CB -0.038 31.660 31.700 -0.004 0.000 0.785 193 S N -3.383 112.363 115.700 0.077 0.000 2.809 193 S HA 0.219 4.687 4.470 -0.002 0.000 0.248 193 S C 0.679 175.397 174.600 0.196 0.000 1.071 193 S CA -0.573 57.679 58.200 0.087 0.000 1.059 193 S CB -0.756 62.458 63.200 0.022 0.000 0.923 193 S HN 0.015 nan 8.310 nan 0.000 0.516 194 F N 3.073 123.083 119.950 0.099 0.000 2.250 194 F HA -0.021 4.504 4.527 -0.002 0.000 0.301 194 F C 2.046 177.985 175.800 0.232 0.000 1.077 194 F CA 1.401 59.520 58.000 0.199 0.000 1.348 194 F CB -0.337 38.738 39.000 0.124 0.000 1.040 194 F HN 0.412 nan 8.300 nan 0.000 0.509 195 G N -0.505 108.405 108.800 0.183 0.000 2.813 195 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.209 195 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.209 195 G C 1.579 176.454 174.900 -0.041 0.000 1.150 195 G CA -0.019 45.119 45.100 0.063 0.000 0.785 195 G HN 0.283 nan 8.290 nan 0.000 0.535 196 K N -0.440 119.893 120.400 -0.111 0.000 2.439 196 K HA 0.064 4.383 4.320 -0.002 0.000 0.197 196 K C -0.337 175.959 176.600 -0.507 0.000 1.041 196 K CA 0.294 56.384 56.287 -0.328 0.000 0.970 196 K CB 0.042 32.262 32.500 -0.466 0.000 0.773 196 K HN 0.334 nan 8.250 nan 0.000 0.479 197 F N 0.743 120.609 119.950 -0.141 0.000 2.480 197 F HA 0.225 4.750 4.527 -0.002 0.000 0.329 197 F C 0.890 176.570 175.800 -0.200 0.000 1.091 197 F CA -0.835 57.064 58.000 -0.169 0.000 0.972 197 F CB 1.147 40.023 39.000 -0.206 0.000 1.150 197 F HN -0.125 nan 8.300 nan 0.000 0.467 198 E N 2.583 122.801 120.200 0.030 0.000 2.122 198 E HA 0.580 4.929 4.350 -0.002 0.000 0.288 198 E C 0.035 176.616 176.600 -0.031 0.000 1.260 198 E CA -0.118 56.273 56.400 -0.014 0.000 1.344 198 E CB -0.823 28.870 29.700 -0.011 0.000 1.337 198 E HN 0.687 nan 8.360 nan 0.000 0.484 199 I N -0.215 120.302 120.570 -0.088 0.000 2.588 199 I HA 0.564 4.733 4.170 -0.002 0.000 0.283 199 I C 0.619 176.734 176.117 -0.004 0.000 1.119 199 I CA -0.263 60.986 61.300 -0.084 0.000 1.419 199 I CB 0.011 37.909 38.000 -0.169 0.000 1.394 199 I HN 0.639 nan 8.210 nan 0.000 0.562 200 D N 2.675 123.075 120.400 -0.000 0.000 2.339 200 D HA 0.425 5.064 4.640 -0.002 0.000 0.256 200 D C 0.934 177.262 176.300 0.046 0.000 1.214 200 D CA 0.382 54.393 54.000 0.018 0.000 0.877 200 D CB 0.908 41.710 40.800 0.002 0.000 1.111 200 D HN 1.120 nan 8.370 nan 0.000 0.478 201 T N 0.505 115.096 114.554 0.062 0.000 3.332 201 T HA 0.175 4.524 4.350 -0.002 0.000 0.246 201 T C 0.548 175.278 174.700 0.050 0.000 0.943 201 T CA 0.398 62.546 62.100 0.079 0.000 0.922 201 T CB -0.645 68.282 68.868 0.099 0.000 1.086 201 T HN 0.539 nan 8.240 nan 0.000 0.590 202 D N 2.225 122.647 120.400 0.036 0.000 2.129 202 D HA 0.248 4.887 4.640 -0.002 0.000 0.220 202 D C 0.873 177.188 176.300 0.025 0.000 0.988 202 D CA 0.369 54.384 54.000 0.025 0.000 0.904 202 D CB -0.562 40.247 40.800 0.016 0.000 1.018 202 D HN 0.448 nan 8.370 nan 0.000 0.444 203 A N -0.825 122.008 122.820 0.022 0.000 2.304 203 A HA 0.565 4.883 4.320 -0.002 0.000 0.323 203 A C 0.281 177.882 177.584 0.029 0.000 1.195 203 A CA -0.115 51.935 52.037 0.023 0.000 0.826 203 A CB -0.270 18.740 19.000 0.016 0.000 1.184 203 A HN 0.507 nan 8.150 nan 0.000 0.496 204 N N 1.702 120.423 118.700 0.036 0.000 2.111 204 N HA 0.117 4.856 4.740 -0.002 0.000 0.281 204 N C 0.838 176.380 175.510 0.053 0.000 1.384 204 N CA 0.933 54.011 53.050 0.047 0.000 0.994 204 N CB -0.455 38.063 38.487 0.052 0.000 1.411 204 N HN 0.678 nan 8.380 nan 0.000 0.485 205 V N 2.531 122.479 119.914 0.056 0.000 2.379 205 V HA -0.040 4.079 4.120 -0.002 0.000 0.243 205 V C -0.449 175.691 176.094 0.078 0.000 1.035 205 V CA 1.588 63.917 62.300 0.049 0.000 1.035 205 V CB -0.046 31.800 31.823 0.039 0.000 0.673 205 V HN 0.605 nan 8.190 nan 0.000 0.457 206 P HA -0.159 nan 4.420 nan 0.000 0.221 206 P C 1.602 179.009 177.300 0.178 0.000 1.145 206 P CA 1.178 64.355 63.100 0.128 0.000 0.795 206 P CB -0.108 31.616 31.700 0.040 0.000 0.775 207 R N 0.338 120.931 120.500 0.155 0.000 2.066 207 R HA -0.135 4.204 4.340 -0.002 0.000 0.232 207 R C 1.312 177.771 176.300 0.265 0.000 1.131 207 R CA 1.877 58.112 56.100 0.225 0.000 0.955 207 R CB -0.611 29.780 30.300 0.152 0.000 0.851 207 R HN 0.090 nan 8.270 nan 0.000 0.432 208 D N 0.758 121.254 120.400 0.160 0.000 2.137 208 D HA -0.124 4.515 4.640 -0.002 0.000 0.202 208 D C 1.782 178.171 176.300 0.148 0.000 0.970 208 D CA 0.555 54.628 54.000 0.120 0.000 0.837 208 D CB -0.215 40.614 40.800 0.048 0.000 0.981 208 D HN 0.175 nan 8.370 nan 0.000 0.475 209 L N 0.460 121.768 121.223 0.141 0.000 2.549 209 L HA -0.053 4.286 4.340 -0.002 0.000 0.230 209 L C 1.457 178.553 176.870 0.376 0.000 1.162 209 L CA 0.934 55.878 54.840 0.174 0.000 0.834 209 L CB -0.474 41.612 42.059 0.045 0.000 0.947 209 L HN -0.042 nan 8.230 nan 0.000 0.452 210 F N -0.894 119.182 119.950 0.210 0.000 2.419 210 F HA 0.138 4.664 4.527 -0.003 0.000 0.283 210 F C 2.083 177.973 175.800 0.149 0.000 1.044 210 F CA 0.635 58.754 58.000 0.198 0.000 1.376 210 F CB -0.197 38.901 39.000 0.164 0.000 1.131 210 F HN 0.058 nan 8.300 nan 0.000 0.585 211 E N -0.486 119.500 120.200 -0.357 0.000 2.153 211 E HA -0.258 4.090 4.350 -0.002 0.000 0.194 211 E C 1.847 178.342 176.600 -0.174 0.000 0.988 211 E CA 1.654 57.780 56.400 -0.456 0.000 0.811 211 E CB -0.513 29.087 29.700 -0.167 0.000 0.746 211 E HN 0.632 nan 8.360 nan 0.000 0.466 212 Y N 1.330 121.569 120.300 -0.101 0.000 2.263 212 Y HA -0.146 4.403 4.550 -0.002 0.000 0.292 212 Y C 2.292 178.192 175.900 -0.001 0.000 1.130 212 Y CA 1.571 59.672 58.100 0.001 0.000 1.179 212 Y CB -0.036 38.453 38.460 0.048 0.000 0.998 212 Y HN -0.106 nan 8.280 nan 0.000 0.532 213 T N 0.981 115.592 114.554 0.095 0.000 2.904 213 T HA -0.138 4.211 4.350 -0.002 0.000 0.267 213 T C 1.756 176.362 174.700 -0.157 0.000 1.059 213 T CA 1.119 63.226 62.100 0.013 0.000 1.137 213 T CB -0.489 68.475 68.868 0.161 0.000 0.879 213 T HN 0.222 nan 8.240 nan 0.000 0.467 214 L N 1.709 122.778 121.223 -0.257 0.000 1.990 214 L HA -0.080 4.259 4.340 -0.002 0.000 0.213 214 L C 2.648 179.342 176.870 -0.294 0.000 1.072 214 L CA 2.101 56.758 54.840 -0.305 0.000 0.755 214 L CB -1.150 40.634 42.059 -0.459 0.000 0.889 214 L HN 0.247 nan 8.230 nan 0.000 0.432 215 A N -0.851 121.764 122.820 -0.342 0.000 1.845 215 A HA -0.234 4.085 4.320 -0.002 0.000 0.215 215 A C 2.168 179.503 177.584 -0.415 0.000 1.195 215 A CA 1.944 53.706 52.037 -0.458 0.000 0.616 215 A CB -0.945 17.683 19.000 -0.620 0.000 0.832 215 A HN 0.648 nan 8.150 nan 0.000 0.443 216 N N -0.631 117.864 118.700 -0.341 0.000 2.104 216 N HA -0.180 4.559 4.740 -0.002 0.000 0.190 216 N C 1.866 177.263 175.510 -0.188 0.000 1.024 216 N CA 1.548 54.465 53.050 -0.221 0.000 0.853 216 N CB -0.162 38.169 38.487 -0.258 0.000 1.008 216 N HN 0.455 nan 8.380 nan 0.000 0.424 217 Q N 0.426 120.104 119.800 -0.203 0.000 2.172 217 Q HA 0.054 4.393 4.340 -0.002 0.000 0.200 217 Q C 2.077 177.927 176.000 -0.249 0.000 0.964 217 Q CA 0.581 56.257 55.803 -0.212 0.000 0.855 217 Q CB -0.131 28.479 28.738 -0.214 0.000 0.918 217 Q HN 0.486 nan 8.270 nan 0.000 0.444 218 M N 0.139 119.594 119.600 -0.242 0.000 2.067 218 M HA -0.178 4.301 4.480 -0.002 0.000 0.260 218 M C 2.313 178.480 176.300 -0.222 0.000 1.069 218 M CA 1.197 56.359 55.300 -0.231 0.000 1.117 218 M CB -0.518 31.948 32.600 -0.224 0.000 1.334 218 M HN 0.216 nan 8.290 nan 0.000 0.407 219 L N 0.081 121.168 121.223 -0.226 0.000 2.021 219 L HA -0.275 4.064 4.340 -0.002 0.000 0.215 219 L C 2.274 179.052 176.870 -0.154 0.000 1.074 219 L CA 1.839 56.573 54.840 -0.178 0.000 0.760 219 L CB -0.567 41.407 42.059 -0.140 0.000 0.889 219 L HN 0.306 nan 8.230 nan 0.000 0.433 220 T N -0.140 114.312 114.554 -0.169 0.000 2.720 220 T HA -0.198 4.151 4.350 -0.002 0.000 0.268 220 T C 1.810 176.361 174.700 -0.247 0.000 1.037 220 T CA 1.396 63.393 62.100 -0.173 0.000 1.144 220 T CB -0.416 68.348 68.868 -0.173 0.000 0.864 220 T HN 0.605 nan 8.240 nan 0.000 0.444 221 A N 1.112 123.713 122.820 -0.364 0.000 1.898 221 A HA 0.098 4.417 4.320 -0.002 0.000 0.214 221 A C 2.345 179.829 177.584 -0.168 0.000 1.183 221 A CA 1.028 52.742 52.037 -0.537 0.000 0.622 221 A CB -0.555 18.054 19.000 -0.650 0.000 0.824 221 A HN 0.415 nan 8.150 nan 0.000 0.444 222 M N -0.340 119.189 119.600 -0.119 0.000 2.080 222 M HA -0.183 4.295 4.480 -0.002 0.000 0.260 222 M C 2.507 178.810 176.300 0.005 0.000 1.068 222 M CA 1.645 56.921 55.300 -0.039 0.000 1.109 222 M CB -0.500 32.055 32.600 -0.075 0.000 1.342 222 M HN 0.480 nan 8.290 nan 0.000 0.405 223 A N -0.438 122.359 122.820 -0.039 0.000 2.015 223 A HA -0.145 4.173 4.320 -0.002 0.000 0.219 223 A C 2.039 179.665 177.584 0.069 0.000 1.163 223 A CA 1.199 53.230 52.037 -0.009 0.000 0.646 223 A CB -0.491 18.480 19.000 -0.049 0.000 0.806 223 A HN 0.539 nan 8.150 nan 0.000 0.448 224 Q N -0.947 118.884 119.800 0.051 0.000 2.187 224 Q HA -0.064 4.274 4.340 -0.002 0.000 0.199 224 Q C 2.198 178.291 176.000 0.156 0.000 0.957 224 Q CA 1.100 56.976 55.803 0.121 0.000 0.857 224 Q CB -0.248 28.590 28.738 0.167 0.000 0.929 224 Q HN 0.678 nan 8.270 nan 0.000 0.453 225 G N -0.167 108.724 108.800 0.153 0.000 2.403 225 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.216 225 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.216 225 G C 1.204 176.124 174.900 0.033 0.000 1.154 225 G CA 0.366 45.514 45.100 0.080 0.000 0.784 225 G HN 0.288 nan 8.290 nan 0.000 0.538 226 Y N 1.946 122.221 120.300 -0.042 0.000 2.030 226 Y HA -0.126 4.423 4.550 -0.001 0.000 0.274 226 Y C 3.041 178.913 175.900 -0.047 0.000 1.153 226 Y CA 2.019 60.091 58.100 -0.047 0.000 1.115 226 Y CB -0.549 37.893 38.460 -0.030 0.000 0.969 226 Y HN 0.239 nan 8.280 nan 0.000 0.488 227 A N 0.086 123.007 122.820 0.167 0.000 1.986 227 A HA -0.221 4.098 4.320 -0.002 0.000 0.220 227 A C 2.311 179.881 177.584 -0.022 0.000 1.171 227 A CA 2.157 54.234 52.037 0.066 0.000 0.640 227 A CB -1.462 17.602 19.000 0.106 0.000 0.811 227 A HN 0.643 nan 8.150 nan 0.000 0.451 228 A N -0.991 121.803 122.820 -0.044 0.000 1.930 228 A HA -0.036 4.283 4.320 -0.002 0.000 0.215 228 A C 2.018 179.463 177.584 -0.232 0.000 1.176 228 A CA 1.404 53.381 52.037 -0.100 0.000 0.632 228 A CB -0.361 18.560 19.000 -0.131 0.000 0.819 228 A HN 0.620 nan 8.150 nan 0.000 0.445 229 E N -0.104 119.928 120.200 -0.280 0.000 2.028 229 E HA -0.148 4.201 4.350 -0.002 0.000 0.191 229 E C 1.840 178.290 176.600 -0.251 0.000 0.988 229 E CA 1.179 57.389 56.400 -0.317 0.000 0.799 229 E CB -0.121 29.394 29.700 -0.308 0.000 0.755 229 E HN 0.449 nan 8.360 nan 0.000 0.447 230 I N 1.038 121.432 120.570 -0.293 0.000 2.208 230 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 230 I C 2.441 178.481 176.117 -0.129 0.000 1.097 230 I CA 1.151 62.304 61.300 -0.245 0.000 1.363 230 I CB -1.290 36.520 38.000 -0.316 0.000 1.051 230 I HN 0.055 nan 8.210 nan 0.000 0.413 231 S N 0.334 115.979 115.700 -0.092 0.000 2.423 231 S HA -0.013 4.456 4.470 -0.002 0.000 0.231 231 S C 2.103 176.693 174.600 -0.016 0.000 1.014 231 S CA 1.089 59.269 58.200 -0.033 0.000 0.965 231 S CB -0.029 63.174 63.200 0.005 0.000 0.785 231 S HN 0.553 nan 8.310 nan 0.000 0.495 232 A N 1.208 124.000 122.820 -0.047 0.000 1.935 232 A HA 0.071 4.390 4.320 -0.002 0.000 0.214 232 A C 1.978 179.548 177.584 -0.024 0.000 1.178 232 A CA 1.027 53.057 52.037 -0.012 0.000 0.640 232 A CB -0.369 18.593 19.000 -0.064 0.000 0.825 232 A HN 0.443 nan 8.150 nan 0.000 0.447 233 R N -0.352 120.112 120.500 -0.060 0.000 2.092 233 R HA -0.052 4.287 4.340 -0.002 0.000 0.231 233 R C 2.377 178.659 176.300 -0.031 0.000 1.119 233 R CA 1.336 57.407 56.100 -0.047 0.000 0.970 233 R CB -0.294 29.962 30.300 -0.072 0.000 0.864 233 R HN 0.470 nan 8.270 nan 0.000 0.440 234 R N 0.215 120.695 120.500 -0.034 0.000 2.091 234 R HA -0.168 4.171 4.340 -0.002 0.000 0.238 234 R C 1.676 177.973 176.300 -0.006 0.000 1.136 234 R CA 2.118 58.206 56.100 -0.020 0.000 0.959 234 R CB -0.317 29.972 30.300 -0.019 0.000 0.856 234 R HN 0.263 nan 8.270 nan 0.000 0.437 235 N N -0.412 118.289 118.700 0.002 0.000 2.409 235 N HA -0.026 4.713 4.740 -0.002 0.000 0.179 235 N C 1.382 176.899 175.510 0.012 0.000 1.032 235 N CA 0.989 54.045 53.050 0.011 0.000 0.898 235 N CB 0.134 38.635 38.487 0.023 0.000 0.971 235 N HN 0.299 nan 8.380 nan 0.000 0.441 236 A N 0.271 123.097 122.820 0.010 0.000 1.854 236 A HA -0.025 4.293 4.320 -0.002 0.000 0.214 236 A C 1.982 179.570 177.584 0.007 0.000 1.192 236 A CA 1.083 53.127 52.037 0.012 0.000 0.611 236 A CB -0.528 18.480 19.000 0.013 0.000 0.832 236 A HN 0.254 nan 8.150 nan 0.000 0.442 237 M N 0.279 119.879 119.600 0.000 0.000 2.260 237 M HA -0.147 4.332 4.480 -0.002 0.000 0.261 237 M C 1.446 177.747 176.300 0.000 0.000 1.066 237 M CA 1.658 56.957 55.300 -0.002 0.000 1.082 237 M CB -1.041 31.554 32.600 -0.007 0.000 1.388 237 M HN 0.571 nan 8.290 nan 0.000 0.419 238 D N -0.472 119.930 120.400 0.002 0.000 2.091 238 D HA -0.108 4.531 4.640 -0.002 0.000 0.199 238 D C 1.543 177.847 176.300 0.006 0.000 0.980 238 D CA 1.149 55.151 54.000 0.004 0.000 0.831 238 D CB -0.040 40.763 40.800 0.005 0.000 0.987 238 D HN 0.263 nan 8.370 nan 0.000 0.460 239 N N 0.360 119.065 118.700 0.008 0.000 2.244 239 N HA -0.063 4.675 4.740 -0.002 0.000 0.183 239 N C 1.605 177.121 175.510 0.010 0.000 1.016 239 N CA 1.085 54.141 53.050 0.010 0.000 0.866 239 N CB -0.489 38.005 38.487 0.012 0.000 0.980 239 N HN 0.248 nan 8.380 nan 0.000 0.430 240 A N 0.730 123.555 122.820 0.008 0.000 1.845 240 A HA -0.112 4.206 4.320 -0.002 0.000 0.215 240 A C 2.517 180.105 177.584 0.006 0.000 1.195 240 A CA 1.838 53.880 52.037 0.007 0.000 0.616 240 A CB -0.989 18.013 19.000 0.004 0.000 0.832 240 A HN 0.246 nan 8.150 nan 0.000 0.443 241 S N -0.694 115.009 115.700 0.004 0.000 2.374 241 S HA -0.208 4.260 4.470 -0.002 0.000 0.227 241 S C 2.057 176.661 174.600 0.007 0.000 1.037 241 S CA 1.872 60.074 58.200 0.003 0.000 1.024 241 S CB -0.254 62.947 63.200 0.002 0.000 0.861 241 S HN 0.637 nan 8.310 nan 0.000 0.456 242 K N 0.881 121.286 120.400 0.008 0.000 2.031 242 K HA -0.028 4.290 4.320 -0.002 0.000 0.205 242 K C 1.777 178.386 176.600 0.015 0.000 1.049 242 K CA 1.081 57.374 56.287 0.011 0.000 0.939 242 K CB -0.107 32.399 32.500 0.010 0.000 0.717 242 K HN 0.190 nan 8.250 nan 0.000 0.438 243 N N 0.890 119.600 118.700 0.016 0.000 2.120 243 N HA -0.147 4.592 4.740 -0.002 0.000 0.188 243 N C 1.672 177.198 175.510 0.027 0.000 1.024 243 N CA 1.364 54.427 53.050 0.021 0.000 0.852 243 N CB -0.289 38.210 38.487 0.020 0.000 1.003 243 N HN 0.268 nan 8.380 nan 0.000 0.424 244 A N 0.649 123.481 122.820 0.020 0.000 1.898 244 A HA 0.028 4.346 4.320 -0.002 0.000 0.216 244 A C 2.347 179.946 177.584 0.025 0.000 1.181 244 A CA 1.768 53.817 52.037 0.019 0.000 0.620 244 A CB -1.107 17.896 19.000 0.005 0.000 0.819 244 A HN 0.349 nan 8.150 nan 0.000 0.442 245 G N -0.559 108.253 108.800 0.020 0.000 2.470 245 G HA2 -0.167 3.791 3.960 -0.002 0.000 0.220 245 G HA3 -0.167 3.791 3.960 -0.002 0.000 0.220 245 G C 1.047 175.966 174.900 0.031 0.000 1.121 245 G CA 1.147 46.259 45.100 0.021 0.000 0.766 245 G HN 0.452 nan 8.290 nan 0.000 0.553 246 D N 0.292 120.713 120.400 0.035 0.000 2.103 246 D HA -0.013 4.625 4.640 -0.002 0.000 0.199 246 D C 2.598 178.937 176.300 0.065 0.000 0.978 246 D CA 0.497 54.521 54.000 0.040 0.000 0.829 246 D CB -0.272 40.547 40.800 0.033 0.000 0.981 246 D HN 0.206 nan 8.370 nan 0.000 0.464 247 M N 0.291 119.945 119.600 0.090 0.000 2.073 247 M HA -0.180 4.299 4.480 -0.002 0.000 0.258 247 M C 2.333 178.768 176.300 0.225 0.000 1.070 247 M CA 1.163 56.568 55.300 0.175 0.000 1.103 247 M CB -0.338 32.369 32.600 0.178 0.000 1.321 247 M HN 0.008 nan 8.290 nan 0.000 0.405 248 I N 0.644 121.292 120.570 0.130 0.000 2.113 248 I HA -0.424 3.744 4.170 -0.002 0.000 0.242 248 I C 2.048 178.235 176.117 0.116 0.000 1.057 248 I CA 1.542 62.904 61.300 0.104 0.000 1.314 248 I CB -0.626 37.398 38.000 0.040 0.000 1.022 248 I HN 0.376 nan 8.210 nan 0.000 0.408 249 N N 0.780 119.528 118.700 0.080 0.000 2.018 249 N HA -0.195 4.544 4.740 -0.002 0.000 0.196 249 N C 1.861 177.410 175.510 0.063 0.000 1.043 249 N CA 1.506 54.592 53.050 0.060 0.000 0.856 249 N CB -0.474 38.036 38.487 0.038 0.000 1.042 249 N HN 0.334 nan 8.380 nan 0.000 0.423 250 R N -0.591 119.940 120.500 0.052 0.000 2.105 250 R HA -0.119 4.220 4.340 -0.002 0.000 0.239 250 R C 1.818 178.089 176.300 -0.049 0.000 1.135 250 R CA 1.139 57.227 56.100 -0.021 0.000 0.967 250 R CB -0.363 29.890 30.300 -0.077 0.000 0.861 250 R HN 0.380 nan 8.270 nan 0.000 0.442 251 Y N 0.055 120.374 120.300 0.032 0.000 2.420 251 Y HA -0.017 4.531 4.550 -0.003 0.000 0.292 251 Y C 2.573 178.521 175.900 0.080 0.000 1.119 251 Y CA 0.866 58.995 58.100 0.049 0.000 1.229 251 Y CB 0.188 38.669 38.460 0.034 0.000 1.026 251 Y HN -0.031 nan 8.280 nan 0.000 0.554 252 S N 0.090 115.908 115.700 0.196 0.000 2.368 252 S HA -0.163 4.305 4.470 -0.002 0.000 0.225 252 S C 2.006 176.705 174.600 0.166 0.000 1.030 252 S CA 1.406 59.700 58.200 0.157 0.000 0.999 252 S CB -0.382 62.872 63.200 0.090 0.000 0.844 252 S HN 0.360 nan 8.310 nan 0.000 0.459 253 I N 1.036 121.665 120.570 0.100 0.000 2.202 253 I HA -0.129 4.039 4.170 -0.002 0.000 0.242 253 I C 2.254 178.401 176.117 0.051 0.000 1.091 253 I CA 0.878 62.214 61.300 0.061 0.000 1.368 253 I CB -0.270 37.744 38.000 0.022 0.000 1.058 253 I HN 0.236 nan 8.210 nan 0.000 0.410 254 L N -0.221 121.022 121.223 0.034 0.000 2.079 254 L HA -0.298 4.041 4.340 -0.002 0.000 0.210 254 L C 2.698 179.612 176.870 0.073 0.000 1.081 254 L CA 1.681 56.532 54.840 0.018 0.000 0.752 254 L CB -0.365 41.669 42.059 -0.041 0.000 0.896 254 L HN 0.278 nan 8.230 nan 0.000 0.433 255 Y N 0.854 121.183 120.300 0.047 0.000 2.145 255 Y HA -0.274 4.275 4.550 -0.003 0.000 0.286 255 Y C 2.454 178.371 175.900 0.030 0.000 1.145 255 Y CA 2.007 60.138 58.100 0.052 0.000 1.148 255 Y CB -0.167 38.331 38.460 0.064 0.000 0.981 255 Y HN 0.275 nan 8.280 nan 0.000 0.507 256 N N 0.111 118.860 118.700 0.080 0.000 2.244 256 N HA -0.110 4.628 4.740 -0.002 0.000 0.183 256 N C 1.924 177.393 175.510 -0.069 0.000 1.016 256 N CA 1.027 54.078 53.050 0.002 0.000 0.866 256 N CB -0.327 38.207 38.487 0.079 0.000 0.980 256 N HN 0.403 nan 8.380 nan 0.000 0.430 257 R N 0.215 120.684 120.500 -0.052 0.000 2.070 257 R HA -0.034 4.305 4.340 -0.002 0.000 0.233 257 R C 1.902 178.143 176.300 -0.098 0.000 1.137 257 R CA 1.705 57.770 56.100 -0.059 0.000 0.945 257 R CB -0.387 29.889 30.300 -0.041 0.000 0.845 257 R HN 0.208 nan 8.270 nan 0.000 0.430 258 T N 0.498 114.969 114.554 -0.139 0.000 2.746 258 T HA -0.147 4.202 4.350 -0.002 0.000 0.267 258 T C 1.754 176.322 174.700 -0.220 0.000 1.039 258 T CA 1.077 63.080 62.100 -0.161 0.000 1.142 258 T CB -0.195 68.580 68.868 -0.156 0.000 0.866 258 T HN 0.280 nan 8.240 nan 0.000 0.444 259 R N 1.047 121.332 120.500 -0.358 0.000 2.080 259 R HA -0.160 4.179 4.340 -0.002 0.000 0.236 259 R C 2.481 178.693 176.300 -0.147 0.000 1.137 259 R CA 1.700 57.616 56.100 -0.307 0.000 0.943 259 R CB -0.287 29.791 30.300 -0.371 0.000 0.846 259 R HN 0.501 nan 8.270 nan 0.000 0.431 260 Q N -0.306 119.426 119.800 -0.112 0.000 2.029 260 Q HA -0.213 4.126 4.340 -0.002 0.000 0.209 260 Q C 2.167 178.133 176.000 -0.057 0.000 0.999 260 Q CA 2.184 57.949 55.803 -0.064 0.000 0.857 260 Q CB -0.285 28.424 28.738 -0.048 0.000 0.926 260 Q HN 0.491 nan 8.270 nan 0.000 0.415 261 A N 0.202 122.984 122.820 -0.063 0.000 1.978 261 A HA -0.148 4.171 4.320 -0.002 0.000 0.220 261 A C 2.323 179.879 177.584 -0.045 0.000 1.170 261 A CA 1.409 53.417 52.037 -0.048 0.000 0.636 261 A CB -0.653 18.319 19.000 -0.047 0.000 0.810 261 A HN 0.235 nan 8.150 nan 0.000 0.448 262 V N -0.021 119.858 119.914 -0.059 0.000 2.295 262 V HA -0.272 3.846 4.120 -0.002 0.000 0.246 262 V C 2.407 178.481 176.094 -0.034 0.000 1.049 262 V CA 2.087 64.359 62.300 -0.046 0.000 1.024 262 V CB -0.659 31.130 31.823 -0.056 0.000 0.648 262 V HN 0.585 nan 8.190 nan 0.000 0.447 263 I N -0.116 120.433 120.570 -0.036 0.000 2.127 263 I HA -0.270 3.899 4.170 -0.002 0.000 0.241 263 I C 2.564 178.670 176.117 -0.019 0.000 1.075 263 I CA 2.076 63.361 61.300 -0.024 0.000 1.334 263 I CB -0.745 37.241 38.000 -0.023 0.000 1.040 263 I HN 0.307 nan 8.210 nan 0.000 0.405 264 T N 0.930 115.471 114.554 -0.022 0.000 2.622 264 T HA -0.178 4.171 4.350 -0.002 0.000 0.266 264 T C 1.693 176.384 174.700 -0.015 0.000 1.047 264 T CA 1.851 63.941 62.100 -0.017 0.000 1.159 264 T CB -0.454 68.402 68.868 -0.019 0.000 0.863 264 T HN 0.303 nan 8.240 nan 0.000 0.422 265 N N 1.258 119.947 118.700 -0.018 0.000 2.205 265 N HA -0.088 4.651 4.740 -0.002 0.000 0.186 265 N C 1.826 177.329 175.510 -0.012 0.000 1.015 265 N CA 1.006 54.047 53.050 -0.015 0.000 0.862 265 N CB -0.329 38.148 38.487 -0.016 0.000 0.986 265 N HN 0.592 nan 8.380 nan 0.000 0.429 266 E N -0.090 120.102 120.200 -0.013 0.000 2.107 266 E HA -0.066 4.283 4.350 -0.002 0.000 0.191 266 E C 1.602 178.198 176.600 -0.008 0.000 0.982 266 E CA 0.260 56.655 56.400 -0.009 0.000 0.809 266 E CB -0.019 29.675 29.700 -0.010 0.000 0.756 266 E HN 0.089 nan 8.360 nan 0.000 0.459 267 L N 0.768 121.986 121.223 -0.008 0.000 2.056 267 L HA -0.141 4.197 4.340 -0.002 0.000 0.207 267 L C 2.238 179.104 176.870 -0.006 0.000 1.078 267 L CA 1.279 56.115 54.840 -0.007 0.000 0.749 267 L CB -0.603 41.451 42.059 -0.007 0.000 0.901 267 L HN -0.031 nan 8.230 nan 0.000 0.433 268 V N 0.056 119.966 119.914 -0.007 0.000 2.231 268 V HA -0.367 3.752 4.120 -0.002 0.000 0.248 268 V C 2.317 178.408 176.094 -0.005 0.000 1.054 268 V CA 2.097 64.393 62.300 -0.006 0.000 1.015 268 V CB -0.758 31.060 31.823 -0.007 0.000 0.638 268 V HN 0.403 nan 8.190 nan 0.000 0.444 269 D N -0.004 120.392 120.400 -0.005 0.000 2.126 269 D HA -0.217 4.422 4.640 -0.002 0.000 0.190 269 D C 1.953 178.251 176.300 -0.003 0.000 1.001 269 D CA 1.811 55.809 54.000 -0.004 0.000 0.841 269 D CB -0.477 40.321 40.800 -0.004 0.000 0.949 269 D HN 0.450 nan 8.370 nan 0.000 0.446 270 I N 0.462 121.030 120.570 -0.004 0.000 2.194 270 I HA -0.260 3.909 4.170 -0.002 0.000 0.246 270 I C 2.165 178.281 176.117 -0.003 0.000 1.093 270 I CA 0.657 61.955 61.300 -0.003 0.000 1.355 270 I CB -0.119 37.879 38.000 -0.003 0.000 1.046 270 I HN 0.042 nan 8.210 nan 0.000 0.413 271 I N 0.178 120.746 120.570 -0.003 0.000 2.353 271 I HA -0.196 3.972 4.170 -0.002 0.000 0.248 271 I C 2.584 178.699 176.117 -0.003 0.000 1.119 271 I CA 1.612 62.910 61.300 -0.003 0.000 1.417 271 I CB -1.512 36.486 38.000 -0.003 0.000 1.078 271 I HN 0.229 nan 8.210 nan 0.000 0.421 272 T N 0.761 115.313 114.554 -0.003 0.000 2.708 272 T HA -0.107 4.241 4.350 -0.002 0.000 0.266 272 T C 1.901 176.599 174.700 -0.002 0.000 1.037 272 T CA 1.542 63.640 62.100 -0.003 0.000 1.146 272 T CB -0.682 68.185 68.868 -0.003 0.000 0.865 272 T HN 0.503 nan 8.240 nan 0.000 0.435 273 G N 0.701 109.499 108.800 -0.002 0.000 2.479 273 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.220 273 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.220 273 G C 1.417 176.317 174.900 -0.001 0.000 1.115 273 G CA 0.834 45.933 45.100 -0.002 0.000 0.757 273 G HN 0.600 nan 8.290 nan 0.000 0.560 274 A N -0.242 122.578 122.820 -0.002 0.000 2.308 274 A HA 0.494 4.813 4.320 -0.002 0.000 0.217 274 A C 2.251 179.834 177.584 -0.001 0.000 1.216 274 A CA 1.036 53.072 52.037 -0.001 0.000 0.864 274 A CB 0.111 19.110 19.000 -0.001 0.000 0.902 274 A HN 0.195 nan 8.150 nan 0.000 0.499 275 S N 0.062 115.761 115.700 -0.002 0.000 2.470 275 S HA 0.086 4.554 4.470 -0.002 0.000 0.225 275 S C 1.036 175.635 174.600 -0.001 0.000 1.006 275 S CA 0.508 58.707 58.200 -0.002 0.000 0.934 275 S CB 0.039 63.238 63.200 -0.002 0.000 0.778 275 S HN 0.598 nan 8.310 nan 0.000 0.517 276 S N 0.000 115.699 115.700 -0.001 0.000 2.498 276 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 276 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 276 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517