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 3ki9_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMWKEKVQQY EDQIINDLKG LLAIESVRDD AKASEDAPVG PGPRKALDYM DATA SEQUENCE YEIAHRDGFT THDVDHIAGR IEAGKGNDVL GILCHVDVVP AGDGWDSNPF DATA SEQUENCE EPVVTEDAII ARGTLDDKGP TIAAYYAIKI LEDMNVDWKK RIHMIIGTDE DATA SEQUENCE ESDWKCTDRY FKTEEMPTLG FAPDAEFPCI HGEKGITTFD LVQNKLXXXQ DATA SEQUENCE DEPDYELITF KSGERYNMVP DHAEARVLVK ENMTDVIQDF EYFLEQNHLQ DATA SEQUENCE GDSTVDSGIL VLTVEGKAVH GMDPSIGVNA GLYLLKFLAS LNLDNNAQAF DATA SEQUENCE VAFSNRYLFN SDFGEKMGMK FHTDVMGDVT TNIGVITYDN ENAGLFGINL DATA SEQUENCE RYPEGFEFEK AMDRFANEIQ QYGFEVKLGK VQPPHYVDKN DPFVQKLVTA DATA SEQUENCE YRNQTNDMTE PYTIGGGTYA RNLDKGVAFG AMFSDSEDLM HQKNEYITKK DATA SEQUENCE QLFNATSIYL EAIYSLCVEE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.556 174.600 -0.073 0.000 1.055 0 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 0 S CB 0.000 63.238 63.200 0.063 0.000 0.593 1 M N 1.206 120.676 119.600 -0.216 0.000 2.106 1 M HA -0.122 4.357 4.480 -0.002 0.000 0.259 1 M C 0.948 177.068 176.300 -0.299 0.000 1.068 1 M CA 2.188 57.267 55.300 -0.368 0.000 1.100 1 M CB -0.347 31.845 32.600 -0.680 0.000 1.351 1 M HN 0.814 nan 8.290 nan 0.000 0.404 2 W N 0.734 122.012 121.300 -0.036 0.000 2.407 2 W HA -0.061 4.599 4.660 -0.001 0.000 0.305 2 W C 2.440 178.968 176.519 0.014 0.000 1.196 2 W CA 0.696 58.032 57.345 -0.014 0.000 1.311 2 W CB -0.414 29.038 29.460 -0.012 0.000 1.135 2 W HN 0.112 nan 8.180 nan 0.000 0.514 3 K N 0.442 120.981 120.400 0.232 0.000 2.063 3 K HA -0.212 4.107 4.320 -0.002 0.000 0.208 3 K C 2.365 179.017 176.600 0.087 0.000 1.048 3 K CA 2.110 58.481 56.287 0.140 0.000 0.928 3 K CB -0.521 32.032 32.500 0.089 0.000 0.713 3 K HN 0.301 nan 8.250 nan 0.000 0.442 4 E N 2.015 122.246 120.200 0.051 0.000 2.031 4 E HA -0.266 4.083 4.350 -0.002 0.000 0.193 4 E C 1.830 178.465 176.600 0.058 0.000 0.994 4 E CA 1.889 58.303 56.400 0.024 0.000 0.800 4 E CB -0.492 29.202 29.700 -0.010 0.000 0.752 4 E HN 0.346 nan 8.360 nan 0.000 0.447 5 K N -0.248 120.202 120.400 0.083 0.000 2.015 5 K HA -0.162 4.157 4.320 -0.002 0.000 0.216 5 K C 2.268 179.008 176.600 0.233 0.000 1.052 5 K CA 1.903 58.281 56.287 0.152 0.000 0.937 5 K CB -0.646 31.951 32.500 0.162 0.000 0.719 5 K HN 0.248 nan 8.250 nan 0.000 0.446 6 V N 1.627 121.663 119.914 0.204 0.000 2.252 6 V HA -0.356 3.762 4.120 -0.002 0.000 0.249 6 V C 2.552 178.716 176.094 0.117 0.000 1.056 6 V CA 2.380 64.796 62.300 0.194 0.000 1.022 6 V CB -0.960 30.966 31.823 0.171 0.000 0.641 6 V HN 0.620 nan 8.190 nan 0.000 0.445 7 Q N 0.471 120.266 119.800 -0.008 0.000 2.242 7 Q HA -0.289 4.049 4.340 -0.002 0.000 0.211 7 Q C 1.845 177.807 176.000 -0.062 0.000 0.992 7 Q CA 2.199 57.913 55.803 -0.148 0.000 0.889 7 Q CB -0.614 28.052 28.738 -0.120 0.000 0.913 7 Q HN 0.602 nan 8.270 nan 0.000 0.422 8 Q N -1.014 118.827 119.800 0.069 0.000 2.500 8 Q HA -0.083 4.256 4.340 -0.002 0.000 0.213 8 Q C 0.522 176.499 176.000 -0.038 0.000 0.974 8 Q CA 1.036 56.857 55.803 0.029 0.000 0.918 8 Q CB 0.059 28.834 28.738 0.063 0.000 0.980 8 Q HN 0.700 nan 8.270 nan 0.000 0.505 9 Y N -0.618 119.697 120.300 0.025 0.000 2.500 9 Y HA 0.153 4.702 4.550 -0.002 0.000 0.246 9 Y C 1.691 177.609 175.900 0.030 0.000 1.146 9 Y CA -0.384 57.781 58.100 0.107 0.000 1.230 9 Y CB 0.740 39.354 38.460 0.257 0.000 1.214 9 Y HN 0.099 nan 8.280 nan 0.000 0.526 10 E N 0.672 120.855 120.200 -0.028 0.000 2.136 10 E HA -0.273 4.076 4.350 -0.002 0.000 0.202 10 E C 1.092 177.773 176.600 0.135 0.000 1.019 10 E CA 1.778 58.059 56.400 -0.197 0.000 0.819 10 E CB 0.008 29.387 29.700 -0.535 0.000 0.739 10 E HN 0.463 nan 8.360 nan 0.000 0.458 11 D N -0.090 120.368 120.400 0.098 0.000 2.194 11 D HA -0.086 4.552 4.640 -0.002 0.000 0.204 11 D C 1.963 178.350 176.300 0.145 0.000 0.964 11 D CA 0.725 54.798 54.000 0.121 0.000 0.846 11 D CB 0.055 40.901 40.800 0.078 0.000 0.962 11 D HN 0.269 nan 8.370 nan 0.000 0.490 12 Q N 0.176 120.089 119.800 0.188 0.000 2.079 12 Q HA -0.059 4.279 4.340 -0.002 0.000 0.200 12 Q C 2.480 178.550 176.000 0.116 0.000 0.974 12 Q CA 0.749 56.715 55.803 0.273 0.000 0.840 12 Q CB 0.123 29.192 28.738 0.552 0.000 0.898 12 Q HN 0.372 nan 8.270 nan 0.000 0.430 13 I N 0.414 120.920 120.570 -0.107 0.000 2.226 13 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 13 I C 2.257 178.349 176.117 -0.041 0.000 1.100 13 I CA 1.191 62.282 61.300 -0.348 0.000 1.374 13 I CB -0.476 37.436 38.000 -0.147 0.000 1.057 13 I HN 0.190 nan 8.210 nan 0.000 0.413 14 I N 1.055 121.681 120.570 0.093 0.000 2.252 14 I HA -0.270 3.898 4.170 -0.002 0.000 0.245 14 I C 2.425 178.590 176.117 0.081 0.000 1.102 14 I CA 1.221 62.574 61.300 0.088 0.000 1.385 14 I CB -0.433 37.645 38.000 0.130 0.000 1.064 14 I HN 0.288 nan 8.210 nan 0.000 0.414 15 N N 0.935 119.698 118.700 0.105 0.000 2.058 15 N HA -0.199 4.540 4.740 -0.002 0.000 0.191 15 N C 1.450 177.052 175.510 0.154 0.000 1.037 15 N CA 1.784 54.907 53.050 0.122 0.000 0.848 15 N CB -0.508 38.060 38.487 0.134 0.000 1.021 15 N HN 0.314 nan 8.380 nan 0.000 0.422 16 D N 0.851 121.363 120.400 0.186 0.000 2.104 16 D HA -0.126 4.513 4.640 -0.002 0.000 0.194 16 D C 2.017 178.453 176.300 0.227 0.000 0.994 16 D CA 0.420 54.578 54.000 0.263 0.000 0.830 16 D CB -0.431 40.559 40.800 0.316 0.000 0.959 16 D HN 0.085 nan 8.370 nan 0.000 0.452 17 L N 1.167 122.456 121.223 0.109 0.000 1.989 17 L HA -0.211 4.128 4.340 -0.002 0.000 0.211 17 L C 1.825 178.697 176.870 0.004 0.000 1.071 17 L CA 1.890 56.756 54.840 0.044 0.000 0.749 17 L CB -0.411 41.653 42.059 0.009 0.000 0.890 17 L HN -0.096 nan 8.230 nan 0.000 0.431 18 K N -0.553 119.863 120.400 0.026 0.000 2.015 18 K HA -0.231 4.087 4.320 -0.002 0.000 0.216 18 K C 1.985 178.562 176.600 -0.039 0.000 1.052 18 K CA 1.732 58.024 56.287 0.008 0.000 0.937 18 K CB -1.145 31.378 32.500 0.039 0.000 0.719 18 K HN 0.606 nan 8.250 nan 0.000 0.446 19 G N 1.889 110.695 108.800 0.010 0.000 2.574 19 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.220 19 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.220 19 G C 1.457 176.019 174.900 -0.563 0.000 1.173 19 G CA 1.267 46.320 45.100 -0.078 0.000 0.772 19 G HN 0.262 nan 8.290 nan 0.000 0.585 20 L N 0.198 120.999 121.223 -0.703 0.000 2.156 20 L HA 0.249 4.588 4.340 -0.002 0.000 0.208 20 L C 2.599 179.267 176.870 -0.337 0.000 1.095 20 L CA 1.126 55.501 54.840 -0.775 0.000 0.770 20 L CB -0.281 41.515 42.059 -0.437 0.000 0.914 20 L HN 0.228 nan 8.230 nan 0.000 0.439 21 L N -0.341 120.771 121.223 -0.185 0.000 2.141 21 L HA -0.097 4.242 4.340 -0.002 0.000 0.209 21 L C 2.501 179.352 176.870 -0.033 0.000 1.094 21 L CA 0.993 55.788 54.840 -0.075 0.000 0.763 21 L CB -0.791 41.242 42.059 -0.043 0.000 0.908 21 L HN 0.349 nan 8.230 nan 0.000 0.437 22 A N -0.308 122.460 122.820 -0.086 0.000 2.209 22 A HA 0.072 4.391 4.320 -0.002 0.000 0.212 22 A C 1.091 178.634 177.584 -0.068 0.000 1.158 22 A CA 0.395 52.404 52.037 -0.045 0.000 0.742 22 A CB -0.569 18.397 19.000 -0.056 0.000 0.790 22 A HN 0.300 nan 8.150 nan 0.000 0.472 23 I N 0.484 120.979 120.570 -0.125 0.000 2.304 23 I HA 0.088 4.257 4.170 -0.002 0.000 0.291 23 I C 0.449 176.446 176.117 -0.199 0.000 1.018 23 I CA -0.175 61.026 61.300 -0.165 0.000 1.260 23 I CB 1.331 39.210 38.000 -0.201 0.000 1.390 23 I HN 0.220 nan 8.210 nan 0.000 0.475 24 E N 5.529 125.514 120.200 -0.359 0.000 1.842 24 E HA 0.023 4.371 4.350 -0.002 0.000 0.278 24 E C 0.056 176.393 176.600 -0.438 0.000 1.171 24 E CA -0.255 55.701 56.400 -0.740 0.000 1.127 24 E CB 0.304 29.397 29.700 -1.011 0.000 1.100 24 E HN 0.648 nan 8.360 nan 0.000 0.456 25 S N 1.621 117.174 115.700 -0.244 0.000 3.697 25 S HA 0.178 4.647 4.470 -0.002 0.000 0.207 25 S C 0.129 174.672 174.600 -0.096 0.000 1.459 25 S CA -0.765 57.351 58.200 -0.141 0.000 1.122 25 S CB 0.132 63.281 63.200 -0.086 0.000 1.311 25 S HN 0.096 nan 8.310 nan 0.000 0.487 26 V N 2.286 122.111 119.914 -0.148 0.000 2.481 26 V HA 0.394 4.513 4.120 -0.002 0.000 0.286 26 V C 0.777 176.828 176.094 -0.073 0.000 1.042 26 V CA -1.071 61.180 62.300 -0.082 0.000 0.928 26 V CB 1.267 33.034 31.823 -0.093 0.000 0.986 26 V HN 0.751 nan 8.190 nan 0.000 0.462 27 R N 2.994 123.472 120.500 -0.036 0.000 2.640 27 R HA 0.121 4.460 4.340 -0.002 0.000 0.270 27 R C -0.723 175.556 176.300 -0.036 0.000 1.024 27 R CA 0.340 56.424 56.100 -0.026 0.000 1.085 27 R CB 0.299 30.598 30.300 -0.001 0.000 0.963 27 R HN 0.824 nan 8.270 nan 0.000 0.426 28 D N 2.632 123.011 120.400 -0.035 0.000 2.375 28 D HA 0.112 4.750 4.640 -0.002 0.000 0.241 28 D C -0.706 175.579 176.300 -0.025 0.000 1.361 28 D CA -0.513 53.465 54.000 -0.037 0.000 0.995 28 D CB 1.234 42.000 40.800 -0.055 0.000 1.312 28 D HN 0.519 nan 8.370 nan 0.000 0.576 29 D N 2.119 122.510 120.400 -0.015 0.000 2.317 29 D HA 0.017 4.656 4.640 -0.002 0.000 0.211 29 D C 1.788 178.081 176.300 -0.011 0.000 0.966 29 D CA 0.568 54.564 54.000 -0.006 0.000 0.876 29 D CB 0.340 41.142 40.800 0.003 0.000 0.927 29 D HN 0.530 nan 8.370 nan 0.000 0.519 30 A N 0.661 123.470 122.820 -0.018 0.000 2.067 30 A HA -0.105 4.213 4.320 -0.002 0.000 0.219 30 A C 1.671 179.241 177.584 -0.022 0.000 1.158 30 A CA 1.043 53.069 52.037 -0.020 0.000 0.661 30 A CB 0.058 19.044 19.000 -0.024 0.000 0.801 30 A HN -0.031 nan 8.150 nan 0.000 0.452 31 K N -0.150 120.234 120.400 -0.027 0.000 2.414 31 K HA 0.390 4.708 4.320 -0.002 0.000 0.204 31 K C 0.440 177.025 176.600 -0.025 0.000 1.026 31 K CA 0.431 56.700 56.287 -0.030 0.000 1.108 31 K CB -0.273 32.203 32.500 -0.041 0.000 0.855 31 K HN 0.347 nan 8.250 nan 0.000 0.517 32 A N 2.174 124.984 122.820 -0.017 0.000 2.531 32 A HA 0.276 4.595 4.320 -0.002 0.000 0.236 32 A C 0.563 178.142 177.584 -0.009 0.000 1.062 32 A CA 0.404 52.435 52.037 -0.009 0.000 0.760 32 A CB 0.057 19.058 19.000 0.001 0.000 0.995 32 A HN 0.361 nan 8.150 nan 0.000 0.501 33 S N 0.393 116.089 115.700 -0.007 0.000 2.615 33 S HA 0.368 4.837 4.470 -0.002 0.000 0.269 33 S C 0.442 175.045 174.600 0.005 0.000 1.161 33 S CA 0.117 58.313 58.200 -0.006 0.000 0.817 33 S CB 0.919 64.107 63.200 -0.020 0.000 1.131 33 S HN 0.732 nan 8.310 nan 0.000 0.467 34 E N 0.267 120.474 120.200 0.012 0.000 2.160 34 E HA -0.183 4.165 4.350 -0.002 0.000 0.195 34 E C 0.660 177.288 176.600 0.047 0.000 0.991 34 E CA 1.863 58.284 56.400 0.034 0.000 0.810 34 E CB -0.112 29.609 29.700 0.034 0.000 0.742 34 E HN 0.658 nan 8.360 nan 0.000 0.466 35 D N -0.713 119.680 120.400 -0.012 0.000 2.234 35 D HA -0.038 4.601 4.640 -0.002 0.000 0.205 35 D C 0.228 176.459 176.300 -0.115 0.000 0.962 35 D CA 0.788 54.718 54.000 -0.116 0.000 0.855 35 D CB 0.458 41.165 40.800 -0.155 0.000 0.951 35 D HN 0.108 nan 8.370 nan 0.000 0.500 36 A N 1.046 123.838 122.820 -0.046 0.000 3.216 36 A HA 0.409 4.728 4.320 -0.002 0.000 0.321 36 A C -1.952 175.630 177.584 -0.002 0.000 1.042 36 A CA -1.019 50.999 52.037 -0.032 0.000 0.838 36 A CB 1.022 19.992 19.000 -0.051 0.000 1.136 36 A HN -0.192 nan 8.150 nan 0.000 0.483 37 P HA -0.182 nan 4.420 nan 0.000 0.216 37 P C 1.127 178.441 177.300 0.023 0.000 1.154 37 P CA 2.389 65.509 63.100 0.033 0.000 0.865 37 P CB 0.156 31.887 31.700 0.051 0.000 0.789 38 V N -6.513 113.411 119.914 0.017 0.000 3.070 38 V HA 0.721 4.840 4.120 -0.002 0.000 0.345 38 V C 0.402 176.490 176.094 -0.010 0.000 1.403 38 V CA -0.066 62.241 62.300 0.011 0.000 1.155 38 V CB -0.207 31.630 31.823 0.022 0.000 1.140 38 V HN 0.280 nan 8.190 nan 0.000 0.505 39 G N 0.675 109.463 108.800 -0.020 0.000 2.570 39 G HA2 -0.023 3.935 3.960 -0.002 0.000 0.686 39 G HA3 -0.023 3.935 3.960 -0.002 0.000 0.686 39 G C -1.866 173.003 174.900 -0.053 0.000 1.257 39 G CA -0.233 44.843 45.100 -0.039 0.000 0.846 39 G HN 0.215 nan 8.290 nan 0.000 0.627 40 P HA -0.131 nan 4.420 nan 0.000 0.216 40 P C 2.163 179.410 177.300 -0.088 0.000 1.157 40 P CA 2.726 65.779 63.100 -0.077 0.000 0.880 40 P CB -0.132 31.518 31.700 -0.083 0.000 0.791 41 G N 0.209 108.946 108.800 -0.106 0.000 2.552 41 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.216 41 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.216 41 G C -0.772 174.067 174.900 -0.101 0.000 1.240 41 G CA 1.402 46.424 45.100 -0.129 0.000 0.796 41 G HN 0.252 nan 8.290 nan 0.000 0.568 42 P HA -0.138 nan 4.420 nan 0.000 0.216 42 P C 1.855 179.119 177.300 -0.061 0.000 1.153 42 P CA 1.636 64.702 63.100 -0.056 0.000 0.858 42 P CB -0.040 31.642 31.700 -0.029 0.000 0.789 43 R N 1.004 121.472 120.500 -0.054 0.000 2.083 43 R HA -0.161 4.178 4.340 -0.002 0.000 0.237 43 R C 2.149 178.410 176.300 -0.065 0.000 1.137 43 R CA 2.095 58.167 56.100 -0.047 0.000 0.951 43 R CB -1.268 29.001 30.300 -0.052 0.000 0.851 43 R HN 0.004 nan 8.270 nan 0.000 0.434 44 K N -0.587 119.772 120.400 -0.068 0.000 2.057 44 K HA -0.048 4.271 4.320 -0.002 0.000 0.207 44 K C 1.888 178.456 176.600 -0.054 0.000 1.049 44 K CA 1.441 57.695 56.287 -0.055 0.000 0.931 44 K CB -0.302 32.161 32.500 -0.061 0.000 0.714 44 K HN 0.290 nan 8.250 nan 0.000 0.440 45 A N 1.014 123.782 122.820 -0.085 0.000 1.933 45 A HA -0.139 4.179 4.320 -0.002 0.000 0.218 45 A C 1.995 179.511 177.584 -0.112 0.000 1.175 45 A CA 1.280 53.260 52.037 -0.094 0.000 0.628 45 A CB -0.571 18.362 19.000 -0.112 0.000 0.814 45 A HN 0.387 nan 8.150 nan 0.000 0.444 46 L N 0.184 121.298 121.223 -0.182 0.000 2.017 46 L HA -0.148 4.190 4.340 -0.002 0.000 0.208 46 L C 1.519 178.002 176.870 -0.645 0.000 1.073 46 L CA 2.541 57.154 54.840 -0.377 0.000 0.745 46 L CB -0.773 41.088 42.059 -0.329 0.000 0.894 46 L HN 0.314 nan 8.230 nan 0.000 0.432 47 D N -1.687 118.483 120.400 -0.384 0.000 2.178 47 D HA -0.234 4.405 4.640 -0.002 0.000 0.202 47 D C 2.007 178.245 176.300 -0.105 0.000 0.974 47 D CA 1.297 55.157 54.000 -0.235 0.000 0.841 47 D CB -0.275 40.532 40.800 0.013 0.000 0.953 47 D HN 0.514 nan 8.370 nan 0.000 0.478 48 Y N 0.841 121.034 120.300 -0.179 0.000 2.207 48 Y HA -0.228 4.321 4.550 -0.002 0.000 0.287 48 Y C 2.078 177.884 175.900 -0.158 0.000 1.156 48 Y CA 1.381 59.407 58.100 -0.124 0.000 1.182 48 Y CB -0.028 38.364 38.460 -0.113 0.000 0.979 48 Y HN -0.145 nan 8.280 nan 0.000 0.521 49 M N -1.268 118.264 119.600 -0.114 0.000 2.254 49 M HA -0.192 4.287 4.480 -0.002 0.000 0.265 49 M C 1.662 177.865 176.300 -0.161 0.000 1.066 49 M CA 1.302 56.483 55.300 -0.198 0.000 1.123 49 M CB -1.307 31.177 32.600 -0.193 0.000 1.388 49 M HN 0.349 nan 8.290 nan 0.000 0.425 50 Y N 0.745 120.911 120.300 -0.222 0.000 2.263 50 Y HA -0.083 4.465 4.550 -0.002 0.000 0.292 50 Y C 2.374 177.956 175.900 -0.529 0.000 1.130 50 Y CA 0.561 58.432 58.100 -0.381 0.000 1.179 50 Y CB -1.033 37.289 38.460 -0.231 0.000 0.998 50 Y HN 0.377 nan 8.280 nan 0.000 0.532 51 E N 0.350 120.467 120.200 -0.138 0.000 2.007 51 E HA -0.178 4.171 4.350 -0.002 0.000 0.194 51 E C 2.239 178.757 176.600 -0.138 0.000 0.999 51 E CA 1.678 58.017 56.400 -0.102 0.000 0.811 51 E CB -0.395 29.204 29.700 -0.168 0.000 0.762 51 E HN 0.542 nan 8.360 nan 0.000 0.450 52 I N -0.912 119.493 120.570 -0.275 0.000 2.286 52 I HA -0.182 3.987 4.170 -0.002 0.000 0.248 52 I C 2.462 178.571 176.117 -0.013 0.000 1.115 52 I CA 1.228 62.416 61.300 -0.188 0.000 1.392 52 I CB -0.525 37.274 38.000 -0.335 0.000 1.065 52 I HN -0.045 nan 8.210 nan 0.000 0.418 53 A N 1.903 124.701 122.820 -0.037 0.000 1.842 53 A HA -0.291 4.028 4.320 -0.002 0.000 0.217 53 A C 2.115 179.812 177.584 0.188 0.000 1.206 53 A CA 2.448 54.607 52.037 0.203 0.000 0.630 53 A CB -1.718 17.309 19.000 0.044 0.000 0.839 53 A HN 0.680 nan 8.150 nan 0.000 0.447 54 H N -1.229 117.910 119.070 0.115 0.000 2.289 54 H HA -0.218 4.336 4.556 -0.002 0.000 0.294 54 H C 2.359 177.696 175.328 0.015 0.000 1.095 54 H CA 1.689 57.766 56.048 0.047 0.000 1.256 54 H CB -0.164 29.613 29.762 0.025 0.000 1.359 54 H HN 0.492 nan 8.280 nan 0.000 0.487 55 R N 0.835 121.419 120.500 0.141 0.000 2.140 55 R HA -0.202 4.136 4.340 -0.002 0.000 0.250 55 R C 0.650 176.972 176.300 0.038 0.000 1.150 55 R CA 2.237 58.379 56.100 0.070 0.000 0.966 55 R CB -0.102 30.226 30.300 0.047 0.000 0.869 55 R HN 0.401 nan 8.270 nan 0.000 0.445 56 D N -1.751 118.676 120.400 0.044 0.000 2.339 56 D HA 0.131 4.770 4.640 -0.002 0.000 0.217 56 D C 0.926 177.016 176.300 -0.350 0.000 1.050 56 D CA 0.950 54.908 54.000 -0.070 0.000 0.856 56 D CB 0.820 41.669 40.800 0.082 0.000 0.922 56 D HN 0.578 nan 8.370 nan 0.000 0.518 57 G N 0.443 109.119 108.800 -0.207 0.000 2.175 57 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.244 57 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.244 57 G C 0.114 174.866 174.900 -0.246 0.000 0.982 57 G CA -0.440 44.514 45.100 -0.243 0.000 0.641 57 G HN 0.210 nan 8.290 nan 0.000 0.527 58 F N 2.024 122.013 119.950 0.065 0.000 2.399 58 F HA 0.554 5.080 4.527 -0.002 0.000 0.342 58 F C 1.261 177.105 175.800 0.074 0.000 1.106 58 F CA -0.114 57.906 58.000 0.033 0.000 1.196 58 F CB 1.028 40.035 39.000 0.011 0.000 1.163 58 F HN -0.092 nan 8.300 nan 0.000 0.547 59 T N 1.735 116.424 114.554 0.224 0.000 2.884 59 T HA 0.418 4.767 4.350 -0.002 0.000 0.298 59 T C 0.302 175.055 174.700 0.087 0.000 0.998 59 T CA -0.414 61.772 62.100 0.144 0.000 1.124 59 T CB 0.598 69.505 68.868 0.065 0.000 0.931 59 T HN 0.765 nan 8.240 nan 0.000 0.531 60 T N 0.579 115.171 114.554 0.063 0.000 2.930 60 T HA 0.630 4.979 4.350 -0.002 0.000 0.290 60 T C -1.136 173.499 174.700 -0.109 0.000 1.052 60 T CA -0.902 61.137 62.100 -0.102 0.000 1.017 60 T CB 1.695 70.354 68.868 -0.348 0.000 1.137 60 T HN 0.707 nan 8.240 nan 0.000 0.511 61 H N -0.100 118.797 119.070 -0.288 0.000 2.877 61 H HA 0.577 5.132 4.556 -0.002 0.000 0.347 61 H C -1.555 173.637 175.328 -0.226 0.000 1.042 61 H CA -0.424 55.483 56.048 -0.235 0.000 1.276 61 H CB 1.847 31.517 29.762 -0.152 0.000 1.681 61 H HN 0.874 nan 8.280 nan 0.000 0.521 62 D N 2.587 122.557 120.400 -0.716 0.000 2.326 62 D HA 0.533 5.172 4.640 -0.002 0.000 0.251 62 D C -1.057 174.964 176.300 -0.465 0.000 1.023 62 D CA -0.585 53.168 54.000 -0.411 0.000 0.966 62 D CB 1.464 42.075 40.800 -0.316 0.000 1.156 62 D HN 0.279 nan 8.370 nan 0.000 0.494 63 V N 3.004 122.791 119.914 -0.212 0.000 2.501 63 V HA 0.204 4.322 4.120 -0.002 0.000 0.277 63 V C -0.937 175.082 176.094 -0.124 0.000 1.004 63 V CA -0.712 61.499 62.300 -0.148 0.000 0.862 63 V CB 1.284 33.104 31.823 -0.006 0.000 1.035 63 V HN 0.797 nan 8.190 nan 0.000 0.448 64 D N 2.708 122.993 120.400 -0.192 0.000 2.811 64 D HA -0.233 4.406 4.640 -0.002 0.000 0.231 64 D C 0.640 176.926 176.300 -0.023 0.000 1.157 64 D CA 1.484 55.422 54.000 -0.104 0.000 0.716 64 D CB -1.410 39.382 40.800 -0.014 0.000 1.077 64 D HN 1.087 nan 8.370 nan 0.000 0.428 65 H N -2.982 116.098 119.070 0.017 0.000 2.731 65 H HA -0.235 4.319 4.556 -0.002 0.000 0.305 65 H C 1.367 176.697 175.328 0.004 0.000 1.132 65 H CA 1.115 57.176 56.048 0.022 0.000 1.148 65 H CB -1.295 28.476 29.762 0.015 0.000 1.379 65 H HN 0.456 nan 8.280 nan 0.000 0.398 66 I N -1.938 118.669 120.570 0.062 0.000 4.244 66 I HA 0.525 4.694 4.170 -0.002 0.000 0.318 66 I C 0.846 176.963 176.117 0.001 0.000 1.282 66 I CA 0.989 62.313 61.300 0.039 0.000 1.276 66 I CB 0.699 38.724 38.000 0.042 0.000 1.183 66 I HN 0.372 nan 8.210 nan 0.000 0.431 67 A N -1.001 121.815 122.820 -0.007 0.000 2.586 67 A HA 0.838 5.157 4.320 -0.002 0.000 0.290 67 A C -0.659 176.926 177.584 0.002 0.000 1.086 67 A CA -0.059 51.938 52.037 -0.065 0.000 0.665 67 A CB 0.508 19.415 19.000 -0.155 0.000 1.279 67 A HN 0.292 nan 8.150 nan 0.000 0.423 68 G N -0.629 108.136 108.800 -0.059 0.000 2.506 68 G HA2 0.695 4.653 3.960 -0.002 0.000 0.292 68 G HA3 0.695 4.653 3.960 -0.002 0.000 0.292 68 G C -1.182 173.686 174.900 -0.052 0.000 1.425 68 G CA -0.132 45.014 45.100 0.077 0.000 0.788 68 G HN 1.407 nan 8.290 nan 0.000 0.490 69 R N -1.330 119.177 120.500 0.012 0.000 2.919 69 R HA 0.868 5.207 4.340 -0.002 0.000 0.260 69 R C -1.170 175.080 176.300 -0.082 0.000 1.067 69 R CA -0.985 55.052 56.100 -0.105 0.000 1.003 69 R CB 1.837 32.031 30.300 -0.178 0.000 1.192 69 R HN 0.384 nan 8.270 nan 0.000 0.488 70 I N 0.957 121.451 120.570 -0.126 0.000 2.433 70 I HA 0.294 4.463 4.170 -0.002 0.000 0.292 70 I C -0.539 175.469 176.117 -0.182 0.000 1.001 70 I CA -0.856 60.379 61.300 -0.109 0.000 1.119 70 I CB 2.275 40.233 38.000 -0.070 0.000 1.289 70 I HN 0.625 nan 8.210 nan 0.000 0.438 71 E N 3.868 123.985 120.200 -0.138 0.000 2.191 71 E HA 0.630 4.979 4.350 -0.002 0.000 0.278 71 E C 0.055 176.588 176.600 -0.111 0.000 0.972 71 E CA -0.253 56.078 56.400 -0.116 0.000 0.804 71 E CB 2.289 31.941 29.700 -0.080 0.000 1.110 71 E HN 0.743 nan 8.360 nan 0.000 0.394 72 A N 2.692 125.379 122.820 -0.221 0.000 1.852 72 A HA 0.387 4.706 4.320 -0.002 0.000 0.205 72 A C 1.061 178.286 177.584 -0.597 0.000 1.757 72 A CA 0.538 52.336 52.037 -0.399 0.000 1.088 72 A CB -0.225 18.351 19.000 -0.707 0.000 1.079 72 A HN 0.611 nan 8.150 nan 0.000 0.524 73 G N 0.285 108.713 108.800 -0.618 0.000 2.508 73 G HA2 0.477 4.435 3.960 -0.002 0.000 0.278 73 G HA3 0.477 4.435 3.960 -0.002 0.000 0.278 73 G C -0.286 174.463 174.900 -0.252 0.000 1.389 73 G CA 0.166 44.859 45.100 -0.679 0.000 1.050 73 G HN 0.756 nan 8.290 nan 0.000 0.522 74 K N -1.858 118.523 120.400 -0.033 0.000 2.550 74 K HA 0.661 4.979 4.320 -0.002 0.000 0.252 74 K C -0.520 176.118 176.600 0.063 0.000 0.943 74 K CA -0.342 55.966 56.287 0.034 0.000 0.806 74 K CB 1.719 34.272 32.500 0.087 0.000 1.289 74 K HN 1.672 nan 8.250 nan 0.000 0.435 75 G N 1.828 110.643 108.800 0.025 0.000 2.369 75 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.293 75 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.293 75 G C -0.745 174.150 174.900 -0.008 0.000 1.301 75 G CA -0.561 44.552 45.100 0.021 0.000 0.913 75 G HN 0.612 nan 8.290 nan 0.000 0.540 76 N N -0.349 118.345 118.700 -0.010 0.000 2.109 76 N HA 0.004 4.743 4.740 -0.002 0.000 0.188 76 N C 0.025 175.507 175.510 -0.047 0.000 1.034 76 N CA 1.007 54.042 53.050 -0.025 0.000 0.846 76 N CB -0.003 38.473 38.487 -0.018 0.000 1.010 76 N HN 0.522 nan 8.380 nan 0.000 0.425 77 D N 0.023 120.396 120.400 -0.044 0.000 2.329 77 D HA 0.255 4.894 4.640 -0.002 0.000 0.246 77 D C -0.730 175.513 176.300 -0.096 0.000 1.111 77 D CA -0.112 53.848 54.000 -0.067 0.000 0.941 77 D CB 1.984 42.753 40.800 -0.052 0.000 1.169 77 D HN -0.190 nan 8.370 nan 0.000 0.441 78 V N 2.088 121.919 119.914 -0.138 0.000 2.524 78 V HA 0.345 4.464 4.120 -0.002 0.000 0.297 78 V C -1.611 174.389 176.094 -0.157 0.000 1.035 78 V CA -0.955 61.224 62.300 -0.201 0.000 0.867 78 V CB 1.483 33.063 31.823 -0.404 0.000 1.004 78 V HN 0.405 nan 8.190 nan 0.000 0.426 79 L N 7.804 128.968 121.223 -0.099 0.000 2.325 79 L HA 0.798 5.137 4.340 -0.002 0.000 0.284 79 L C 0.660 177.494 176.870 -0.060 0.000 1.089 79 L CA 0.712 55.522 54.840 -0.050 0.000 0.836 79 L CB 0.623 42.712 42.059 0.051 0.000 1.184 79 L HN 0.756 nan 8.230 nan 0.000 0.444 80 G N 5.821 114.582 108.800 -0.065 0.000 2.420 80 G HA2 0.564 4.523 3.960 -0.002 0.000 0.284 80 G HA3 0.564 4.523 3.960 -0.002 0.000 0.284 80 G C -0.693 174.098 174.900 -0.183 0.000 1.177 80 G CA -0.487 44.577 45.100 -0.061 0.000 0.841 80 G HN 0.655 nan 8.290 nan 0.000 0.527 81 I N 1.796 122.210 120.570 -0.259 0.000 2.503 81 I HA 0.144 4.313 4.170 -0.002 0.000 0.282 81 I C -1.019 174.902 176.117 -0.326 0.000 1.059 81 I CA -0.586 60.426 61.300 -0.480 0.000 1.081 81 I CB 1.924 39.589 38.000 -0.558 0.000 1.210 81 I HN 0.094 nan 8.210 nan 0.000 0.450 82 L N 6.683 127.752 121.223 -0.257 0.000 2.283 82 L HA 0.357 4.696 4.340 -0.002 0.000 0.287 82 L C -0.405 176.445 176.870 -0.034 0.000 1.073 82 L CA 0.066 54.779 54.840 -0.212 0.000 0.822 82 L CB 0.481 42.402 42.059 -0.231 0.000 1.186 82 L HN 0.568 nan 8.230 nan 0.000 0.436 83 C N 2.226 121.486 119.300 -0.068 0.000 2.456 83 C HA 0.717 5.176 4.460 -0.002 0.000 0.325 83 C C 0.118 175.202 174.990 0.157 0.000 1.217 83 C CA -0.990 58.041 59.018 0.021 0.000 1.687 83 C CB 0.773 28.457 27.740 -0.094 0.000 2.270 83 C HN 0.920 nan 8.230 nan 0.000 0.499 84 H N -1.042 118.113 119.070 0.141 0.000 2.533 84 H HA 0.742 5.296 4.556 -0.002 0.000 0.343 84 H C -0.264 175.063 175.328 -0.003 0.000 1.160 84 H CA -0.944 55.157 56.048 0.088 0.000 1.218 84 H CB 1.066 30.815 29.762 -0.022 0.000 1.566 84 H HN 0.235 nan 8.280 nan 0.000 0.522 85 V N 0.711 120.634 119.914 0.016 0.000 3.485 85 V HA 0.013 4.132 4.120 -0.002 0.000 0.280 85 V C -0.013 176.085 176.094 0.007 0.000 1.495 85 V CA 0.473 62.735 62.300 -0.064 0.000 1.018 85 V CB 0.053 31.826 31.823 -0.083 0.000 0.818 85 V HN 1.036 nan 8.190 nan 0.000 0.436 86 D N 0.359 120.824 120.400 0.109 0.000 2.371 86 D HA 0.325 4.963 4.640 -0.002 0.000 0.242 86 D C -0.336 176.062 176.300 0.163 0.000 1.218 86 D CA 0.066 54.126 54.000 0.100 0.000 0.945 86 D CB 2.227 43.074 40.800 0.079 0.000 1.137 86 D HN 0.038 nan 8.370 nan 0.000 0.464 87 V N -0.360 119.613 119.914 0.098 0.000 3.147 87 V HA 0.257 4.375 4.120 -0.002 0.000 0.306 87 V C -0.288 175.833 176.094 0.046 0.000 1.209 87 V CA -0.991 61.371 62.300 0.103 0.000 1.023 87 V CB 2.271 34.172 31.823 0.129 0.000 1.059 87 V HN 0.662 nan 8.190 nan 0.000 0.435 88 V N 1.659 121.563 119.914 -0.018 0.000 2.732 88 V HA 0.592 4.711 4.120 -0.002 0.000 0.297 88 V C -2.171 173.934 176.094 0.020 0.000 1.060 88 V CA -1.808 60.442 62.300 -0.084 0.000 1.038 88 V CB 0.700 32.331 31.823 -0.320 0.000 1.003 88 V HN 0.763 nan 8.190 nan 0.000 0.481 89 P HA 0.239 nan 4.420 nan 0.000 0.269 89 P C -0.501 176.854 177.300 0.093 0.000 1.211 89 P CA 0.191 63.341 63.100 0.084 0.000 0.781 89 P CB 0.575 32.294 31.700 0.033 0.000 0.877 90 A N 1.447 124.329 122.820 0.103 0.000 2.342 90 A HA 0.689 5.008 4.320 -0.002 0.000 0.323 90 A C 0.456 178.113 177.584 0.122 0.000 1.125 90 A CA -0.288 51.799 52.037 0.083 0.000 0.785 90 A CB 1.151 19.948 19.000 -0.339 0.000 1.221 90 A HN 0.586 nan 8.150 nan 0.000 0.463 91 G N 0.459 109.422 108.800 0.271 0.000 2.543 91 G HA2 0.507 4.466 3.960 -0.002 0.000 0.267 91 G HA3 0.507 4.466 3.960 -0.002 0.000 0.267 91 G C -0.644 174.417 174.900 0.268 0.000 1.406 91 G CA -0.406 44.810 45.100 0.194 0.000 1.048 91 G HN 0.643 nan 8.290 nan 0.000 0.548 92 D N -1.584 118.923 120.400 0.179 0.000 2.411 92 D HA 0.453 5.092 4.640 -0.002 0.000 0.251 92 D C 1.178 177.600 176.300 0.204 0.000 1.201 92 D CA 1.032 55.140 54.000 0.181 0.000 0.996 92 D CB 0.687 41.541 40.800 0.089 0.000 1.101 92 D HN 0.916 nan 8.370 nan 0.000 0.504 93 G N -1.086 107.809 108.800 0.159 0.000 2.157 93 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.248 93 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.248 93 G C -0.369 174.565 174.900 0.058 0.000 0.979 93 G CA -0.372 44.773 45.100 0.076 0.000 0.650 93 G HN 0.319 nan 8.290 nan 0.000 0.529 94 W N 0.946 122.235 121.300 -0.018 0.000 2.170 94 W HA 0.548 5.207 4.660 -0.002 0.000 0.336 94 W C 0.750 177.254 176.519 -0.025 0.000 1.283 94 W CA 0.128 57.456 57.345 -0.028 0.000 1.224 94 W CB 0.592 30.024 29.460 -0.047 0.000 1.132 94 W HN 0.006 nan 8.180 nan 0.000 0.571 95 D N 1.039 121.540 120.400 0.168 0.000 2.325 95 D HA 0.039 4.678 4.640 -0.002 0.000 0.225 95 D C 0.055 176.430 176.300 0.126 0.000 1.096 95 D CA 0.448 54.507 54.000 0.098 0.000 0.844 95 D CB 0.121 40.934 40.800 0.021 0.000 0.925 95 D HN 0.256 nan 8.370 nan 0.000 0.513 96 S N -0.705 115.123 115.700 0.213 0.000 2.636 96 S HA 0.187 4.655 4.470 -0.002 0.000 0.268 96 S C -0.862 173.788 174.600 0.084 0.000 1.159 96 S CA -1.083 57.200 58.200 0.137 0.000 0.815 96 S CB 1.723 65.004 63.200 0.134 0.000 1.130 96 S HN -0.089 nan 8.310 nan 0.000 0.471 97 N N 2.397 121.087 118.700 -0.016 0.000 2.402 97 N HA 0.277 5.016 4.740 -0.002 0.000 0.252 97 N C -1.407 173.915 175.510 -0.313 0.000 1.118 97 N CA -1.942 51.033 53.050 -0.126 0.000 0.945 97 N CB 0.841 39.292 38.487 -0.059 0.000 1.147 97 N HN 0.378 nan 8.380 nan 0.000 0.495 98 P HA -0.158 nan 4.420 nan 0.000 0.217 98 P C 0.292 176.971 177.300 -1.036 0.000 1.148 98 P CA 1.496 63.756 63.100 -1.400 0.000 0.834 98 P CB 0.001 30.484 31.700 -2.028 0.000 0.783 99 F N -0.812 118.948 119.950 -0.318 0.000 2.654 99 F HA 0.276 4.802 4.527 -0.002 0.000 0.303 99 F C 0.740 176.456 175.800 -0.141 0.000 1.099 99 F CA -0.318 57.558 58.000 -0.207 0.000 1.270 99 F CB 0.042 38.926 39.000 -0.194 0.000 1.024 99 F HN -0.208 nan 8.300 nan 0.000 0.548 100 E N 3.312 123.501 120.200 -0.019 0.000 2.121 100 E HA 0.207 4.556 4.350 -0.002 0.000 0.255 100 E C -2.366 174.222 176.600 -0.020 0.000 0.906 100 E CA -2.328 54.067 56.400 -0.009 0.000 0.745 100 E CB 0.906 30.601 29.700 -0.008 0.000 1.155 100 E HN -0.084 nan 8.360 nan 0.000 0.424 101 P HA -0.061 nan 4.420 nan 0.000 0.262 101 P C -0.334 176.974 177.300 0.012 0.000 1.182 101 P CA 0.135 63.234 63.100 -0.002 0.000 0.761 101 P CB 0.854 32.554 31.700 0.000 0.000 0.795 102 V N 4.388 124.316 119.914 0.023 0.000 2.547 102 V HA 0.372 4.491 4.120 -0.002 0.000 0.299 102 V C 0.349 176.459 176.094 0.027 0.000 1.040 102 V CA -0.707 61.608 62.300 0.025 0.000 0.913 102 V CB 2.203 34.042 31.823 0.027 0.000 0.992 102 V HN 0.454 nan 8.190 nan 0.000 0.449 103 V N 4.920 124.848 119.914 0.024 0.000 2.409 103 V HA 0.702 4.821 4.120 -0.002 0.000 0.290 103 V C 0.132 176.239 176.094 0.021 0.000 1.017 103 V CA 0.198 62.514 62.300 0.026 0.000 0.841 103 V CB 1.791 33.634 31.823 0.034 0.000 1.003 103 V HN 1.107 nan 8.190 nan 0.000 0.426 104 T N 1.766 116.328 114.554 0.013 0.000 2.910 104 T HA 0.423 4.772 4.350 -0.002 0.000 0.279 104 T C 1.036 175.747 174.700 0.018 0.000 0.989 104 T CA 0.447 62.551 62.100 0.005 0.000 0.968 104 T CB 1.417 70.273 68.868 -0.020 0.000 1.135 104 T HN 0.759 nan 8.240 nan 0.000 0.562 105 E N 0.477 120.686 120.200 0.016 0.000 2.108 105 E HA -0.259 4.090 4.350 -0.002 0.000 0.203 105 E C 1.238 177.860 176.600 0.037 0.000 1.022 105 E CA 2.451 58.867 56.400 0.027 0.000 0.823 105 E CB -0.319 29.391 29.700 0.017 0.000 0.744 105 E HN 0.692 nan 8.360 nan 0.000 0.456 106 D N -1.237 119.176 120.400 0.022 0.000 2.422 106 D HA 0.292 4.931 4.640 -0.002 0.000 0.218 106 D C 0.233 176.556 176.300 0.038 0.000 1.047 106 D CA 0.876 54.895 54.000 0.031 0.000 0.885 106 D CB 0.839 41.651 40.800 0.019 0.000 1.035 106 D HN 0.253 nan 8.370 nan 0.000 0.502 107 A N -0.089 122.750 122.820 0.031 0.000 2.525 107 A HA 0.713 5.032 4.320 -0.002 0.000 0.291 107 A C -1.628 175.987 177.584 0.052 0.000 1.268 107 A CA -0.478 51.601 52.037 0.070 0.000 0.712 107 A CB 1.057 20.163 19.000 0.177 0.000 1.320 107 A HN -0.036 nan 8.150 nan 0.000 0.456 108 I N 0.262 120.889 120.570 0.096 0.000 2.499 108 I HA 0.435 4.604 4.170 -0.002 0.000 0.288 108 I C -1.015 175.182 176.117 0.132 0.000 1.048 108 I CA 0.095 61.439 61.300 0.074 0.000 1.062 108 I CB 1.869 39.890 38.000 0.035 0.000 1.238 108 I HN 0.451 nan 8.210 nan 0.000 0.426 109 I N 5.745 126.379 120.570 0.107 0.000 2.331 109 I HA 0.853 5.022 4.170 -0.002 0.000 0.292 109 I C 0.115 176.315 176.117 0.138 0.000 0.998 109 I CA -0.208 61.189 61.300 0.161 0.000 1.267 109 I CB 1.304 39.382 38.000 0.129 0.000 1.386 109 I HN 0.736 nan 8.210 nan 0.000 0.476 110 A N 4.295 127.224 122.820 0.181 0.000 2.602 110 A HA 0.479 4.798 4.320 -0.002 0.000 0.301 110 A C -0.838 176.764 177.584 0.030 0.000 0.972 110 A CA -0.971 51.089 52.037 0.038 0.000 0.704 110 A CB 0.598 19.575 19.000 -0.039 0.000 1.264 110 A HN 0.688 nan 8.150 nan 0.000 0.410 111 R N 1.033 121.407 120.500 -0.209 0.000 2.502 111 R HA 0.430 4.769 4.340 -0.002 0.000 0.292 111 R C 1.373 177.645 176.300 -0.046 0.000 0.998 111 R CA 2.268 58.288 56.100 -0.133 0.000 1.056 111 R CB -0.130 29.862 30.300 -0.513 0.000 0.939 111 R HN 2.591 nan 8.270 nan 0.000 0.411 112 G N 2.222 111.043 108.800 0.036 0.000 2.194 112 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.236 112 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.236 112 G C 0.893 175.798 174.900 0.008 0.000 0.987 112 G CA 0.690 45.808 45.100 0.029 0.000 0.635 112 G HN 0.810 nan 8.290 nan 0.000 0.520 113 T N -1.114 113.452 114.554 0.020 0.000 2.720 113 T HA 0.035 4.384 4.350 -0.002 0.000 0.268 113 T C 2.178 176.872 174.700 -0.010 0.000 1.037 113 T CA 1.735 63.840 62.100 0.009 0.000 1.144 113 T CB -0.068 68.822 68.868 0.037 0.000 0.864 113 T HN 0.306 nan 8.240 nan 0.000 0.444 114 L N 1.319 122.537 121.223 -0.007 0.000 2.145 114 L HA 0.398 4.737 4.340 -0.002 0.000 0.201 114 L C 0.215 177.083 176.870 -0.003 0.000 1.075 114 L CA 1.208 56.032 54.840 -0.027 0.000 0.773 114 L CB -0.175 41.854 42.059 -0.049 0.000 0.936 114 L HN 0.423 nan 8.230 nan 0.000 0.451 115 D N -1.576 118.850 120.400 0.043 0.000 2.542 115 D HA 0.229 4.868 4.640 -0.002 0.000 0.252 115 D C -0.736 175.598 176.300 0.057 0.000 1.222 115 D CA -0.134 53.911 54.000 0.075 0.000 0.895 115 D CB 1.116 42.034 40.800 0.197 0.000 1.207 115 D HN -0.015 nan 8.370 nan 0.000 0.558 116 D N 2.721 123.051 120.400 -0.117 0.000 2.636 116 D HA 0.159 4.798 4.640 -0.002 0.000 0.270 116 D C 0.821 176.996 176.300 -0.208 0.000 1.430 116 D CA 0.036 53.889 54.000 -0.244 0.000 0.796 116 D CB 0.508 40.868 40.800 -0.732 0.000 1.117 116 D HN 0.324 nan 8.370 nan 0.000 0.480 117 K N -0.545 119.778 120.400 -0.127 0.000 2.103 117 K HA 0.084 4.402 4.320 -0.002 0.000 0.204 117 K C 2.008 178.578 176.600 -0.050 0.000 1.052 117 K CA 1.010 57.241 56.287 -0.093 0.000 0.945 117 K CB 0.059 32.514 32.500 -0.074 0.000 0.722 117 K HN 0.135 nan 8.250 nan 0.000 0.443 118 G N 2.349 111.127 108.800 -0.035 0.000 2.480 118 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.216 118 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.216 118 G C -1.062 173.849 174.900 0.018 0.000 1.200 118 G CA 0.739 45.832 45.100 -0.011 0.000 0.782 118 G HN 0.210 nan 8.290 nan 0.000 0.554 119 P HA -0.057 nan 4.420 nan 0.000 0.214 119 P C 2.124 179.421 177.300 -0.004 0.000 1.163 119 P CA 1.973 65.099 63.100 0.044 0.000 0.883 119 P CB -0.378 31.319 31.700 -0.005 0.000 0.788 120 T N -0.016 114.508 114.554 -0.049 0.000 2.592 120 T HA -0.223 4.126 4.350 -0.002 0.000 0.267 120 T C 1.784 176.504 174.700 0.033 0.000 1.060 120 T CA 1.596 63.662 62.100 -0.057 0.000 1.167 120 T CB -1.097 67.728 68.868 -0.072 0.000 0.863 120 T HN 0.035 nan 8.240 nan 0.000 0.431 121 I N 0.961 121.585 120.570 0.089 0.000 2.142 121 I HA -0.224 3.945 4.170 -0.002 0.000 0.240 121 I C 2.894 179.185 176.117 0.289 0.000 1.078 121 I CA 1.214 62.650 61.300 0.227 0.000 1.343 121 I CB -0.582 37.511 38.000 0.154 0.000 1.046 121 I HN 0.231 nan 8.210 nan 0.000 0.405 122 A N 0.838 123.775 122.820 0.194 0.000 1.915 122 A HA -0.352 3.967 4.320 -0.002 0.000 0.220 122 A C 2.518 180.259 177.584 0.263 0.000 1.198 122 A CA 2.590 54.791 52.037 0.273 0.000 0.647 122 A CB -1.166 18.035 19.000 0.334 0.000 0.825 122 A HN 0.502 nan 8.150 nan 0.000 0.456 123 A N -1.648 121.184 122.820 0.019 0.000 1.883 123 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 123 A C 2.159 179.781 177.584 0.063 0.000 1.186 123 A CA 1.872 53.809 52.037 -0.166 0.000 0.624 123 A CB -0.992 17.803 19.000 -0.341 0.000 0.822 123 A HN 0.852 nan 8.150 nan 0.000 0.444 124 Y N -1.075 119.249 120.300 0.041 0.000 2.081 124 Y HA -0.319 4.230 4.550 -0.002 0.000 0.280 124 Y C 2.202 178.169 175.900 0.112 0.000 1.163 124 Y CA 2.353 60.485 58.100 0.053 0.000 1.135 124 Y CB -0.517 38.013 38.460 0.118 0.000 0.970 124 Y HN 0.368 nan 8.280 nan 0.000 0.498 125 Y N 0.027 120.401 120.300 0.125 0.000 2.483 125 Y HA -0.144 4.405 4.550 -0.002 0.000 0.291 125 Y C 2.460 178.334 175.900 -0.043 0.000 1.143 125 Y CA 0.636 58.755 58.100 0.031 0.000 1.289 125 Y CB -0.993 37.560 38.460 0.155 0.000 0.983 125 Y HN 0.320 nan 8.280 nan 0.000 0.556 126 A N 0.218 123.127 122.820 0.149 0.000 1.858 126 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 126 A C 2.252 179.889 177.584 0.089 0.000 1.190 126 A CA 1.835 53.958 52.037 0.142 0.000 0.617 126 A CB -0.974 18.156 19.000 0.217 0.000 0.827 126 A HN 0.406 nan 8.150 nan 0.000 0.443 127 I N -0.287 120.271 120.570 -0.020 0.000 2.127 127 I HA -0.304 3.865 4.170 -0.002 0.000 0.241 127 I C 2.540 178.671 176.117 0.023 0.000 1.075 127 I CA 2.055 63.340 61.300 -0.025 0.000 1.334 127 I CB -0.271 37.483 38.000 -0.411 0.000 1.040 127 I HN 0.416 nan 8.210 nan 0.000 0.405 128 K N 1.525 121.796 120.400 -0.216 0.000 2.044 128 K HA -0.219 4.100 4.320 -0.002 0.000 0.210 128 K C 2.114 178.738 176.600 0.039 0.000 1.049 128 K CA 1.787 58.066 56.287 -0.014 0.000 0.927 128 K CB -0.187 32.111 32.500 -0.337 0.000 0.713 128 K HN 0.276 nan 8.250 nan 0.000 0.443 129 I N 1.211 121.725 120.570 -0.093 0.000 2.163 129 I HA -0.327 3.842 4.170 -0.002 0.000 0.243 129 I C 2.399 178.583 176.117 0.112 0.000 1.085 129 I CA 1.295 62.533 61.300 -0.102 0.000 1.347 129 I CB -0.508 37.383 38.000 -0.180 0.000 1.044 129 I HN 0.244 nan 8.210 nan 0.000 0.408 130 L N 0.448 121.782 121.223 0.184 0.000 1.971 130 L HA -0.263 4.076 4.340 -0.002 0.000 0.215 130 L C 2.700 179.698 176.870 0.214 0.000 1.072 130 L CA 1.718 56.669 54.840 0.185 0.000 0.758 130 L CB -0.731 41.411 42.059 0.139 0.000 0.889 130 L HN 0.243 nan 8.230 nan 0.000 0.433 131 E N 0.766 121.238 120.200 0.454 0.000 2.070 131 E HA -0.278 4.071 4.350 -0.002 0.000 0.197 131 E C 1.674 178.428 176.600 0.256 0.000 1.004 131 E CA 1.945 58.640 56.400 0.491 0.000 0.805 131 E CB -0.194 29.860 29.700 0.591 0.000 0.744 131 E HN 0.338 nan 8.360 nan 0.000 0.451 132 D N -0.749 119.776 120.400 0.208 0.000 2.228 132 D HA -0.156 4.483 4.640 -0.002 0.000 0.203 132 D C 1.484 177.873 176.300 0.148 0.000 0.988 132 D CA 1.035 55.138 54.000 0.171 0.000 0.864 132 D CB -0.132 40.811 40.800 0.238 0.000 0.928 132 D HN 0.348 nan 8.370 nan 0.000 0.469 133 M N -0.143 119.541 119.600 0.141 0.000 2.618 133 M HA 0.016 4.494 4.480 -0.002 0.000 0.240 133 M C -0.241 176.100 176.300 0.067 0.000 1.123 133 M CA 0.072 55.433 55.300 0.101 0.000 1.060 133 M CB 0.178 32.840 32.600 0.103 0.000 1.535 133 M HN -0.105 nan 8.290 nan 0.000 0.507 134 N N 1.320 120.070 118.700 0.083 0.000 2.705 134 N HA -0.114 4.625 4.740 -0.002 0.000 0.255 134 N C -0.389 175.121 175.510 -0.000 0.000 1.008 134 N CA 0.698 53.789 53.050 0.068 0.000 0.742 134 N CB -1.667 36.855 38.487 0.058 0.000 0.906 134 N HN 0.378 nan 8.380 nan 0.000 0.541 135 V N -2.485 117.364 119.914 -0.108 0.000 3.133 135 V HA 0.314 4.433 4.120 -0.002 0.000 0.305 135 V C 0.977 176.891 176.094 -0.299 0.000 1.084 135 V CA -0.484 61.657 62.300 -0.266 0.000 1.089 135 V CB 1.461 32.971 31.823 -0.522 0.000 1.073 135 V HN 0.130 nan 8.190 nan 0.000 0.477 136 D N 2.470 122.726 120.400 -0.239 0.000 2.522 136 D HA 0.221 4.860 4.640 -0.002 0.000 0.218 136 D C -0.349 175.878 176.300 -0.122 0.000 1.149 136 D CA -0.484 53.448 54.000 -0.114 0.000 0.981 136 D CB -0.324 40.444 40.800 -0.054 0.000 1.041 136 D HN 0.596 nan 8.370 nan 0.000 0.518 137 W N 3.282 124.583 121.300 0.003 0.000 2.295 137 W HA 0.049 4.708 4.660 -0.001 0.000 0.335 137 W C 1.591 178.100 176.519 -0.018 0.000 1.351 137 W CA -0.498 56.841 57.345 -0.010 0.000 1.273 137 W CB 0.713 30.181 29.460 0.013 0.000 1.214 137 W HN 0.116 nan 8.180 nan 0.000 0.563 138 K N 2.235 122.747 120.400 0.187 0.000 2.360 138 K HA 0.183 4.502 4.320 -0.002 0.000 0.196 138 K C -0.009 176.654 176.600 0.105 0.000 1.049 138 K CA 0.379 56.728 56.287 0.103 0.000 1.049 138 K CB 0.525 33.047 32.500 0.036 0.000 0.881 138 K HN 0.415 nan 8.250 nan 0.000 0.542 139 K N 0.700 121.196 120.400 0.159 0.000 2.426 139 K HA 0.394 4.712 4.320 -0.002 0.000 0.251 139 K C -0.450 176.190 176.600 0.067 0.000 0.941 139 K CA -0.705 55.636 56.287 0.090 0.000 0.808 139 K CB 2.557 35.098 32.500 0.069 0.000 1.265 139 K HN -0.157 nan 8.250 nan 0.000 0.432 140 R N 1.315 121.793 120.500 -0.036 0.000 2.615 140 R HA 0.395 4.734 4.340 -0.002 0.000 0.270 140 R C -0.117 176.097 176.300 -0.142 0.000 1.081 140 R CA -0.182 55.847 56.100 -0.119 0.000 1.154 140 R CB 0.456 30.686 30.300 -0.117 0.000 1.063 140 R HN 0.429 nan 8.270 nan 0.000 0.519 141 I N 1.867 122.327 120.570 -0.184 0.000 2.447 141 I HA 0.215 4.383 4.170 -0.002 0.000 0.287 141 I C -0.380 175.745 176.117 0.012 0.000 1.023 141 I CA -0.459 60.760 61.300 -0.135 0.000 1.083 141 I CB 1.747 39.597 38.000 -0.249 0.000 1.245 141 I HN 0.527 nan 8.210 nan 0.000 0.434 142 H N 7.000 125.982 119.070 -0.146 0.000 2.661 142 H HA 0.313 4.868 4.556 -0.002 0.000 0.290 142 H C -0.189 175.043 175.328 -0.160 0.000 1.082 142 H CA -0.698 55.276 56.048 -0.123 0.000 1.234 142 H CB 1.704 31.438 29.762 -0.046 0.000 1.387 142 H HN 0.514 nan 8.280 nan 0.000 0.476 143 M N 5.674 125.211 119.600 -0.105 0.000 2.266 143 M HA 0.231 4.710 4.480 -0.002 0.000 0.340 143 M C -1.204 174.983 176.300 -0.190 0.000 1.486 143 M CA -0.090 55.116 55.300 -0.156 0.000 1.209 143 M CB -0.247 32.268 32.600 -0.141 0.000 1.714 143 M HN 0.484 nan 8.290 nan 0.000 0.459 144 I N 6.775 127.190 120.570 -0.259 0.000 2.315 144 I HA 0.295 4.464 4.170 -0.002 0.000 0.291 144 I C -0.590 175.290 176.117 -0.396 0.000 1.006 144 I CA -0.419 60.621 61.300 -0.433 0.000 1.265 144 I CB 0.985 38.605 38.000 -0.634 0.000 1.387 144 I HN 0.677 nan 8.210 nan 0.000 0.475 145 I N 5.737 126.098 120.570 -0.348 0.000 2.339 145 I HA 0.444 4.613 4.170 -0.002 0.000 0.290 145 I C 0.714 176.677 176.117 -0.256 0.000 0.994 145 I CA -0.187 60.968 61.300 -0.242 0.000 1.191 145 I CB 1.533 39.427 38.000 -0.177 0.000 1.343 145 I HN 0.597 nan 8.210 nan 0.000 0.458 146 G N 2.308 111.019 108.800 -0.149 0.000 2.461 146 G HA2 0.511 4.470 3.960 -0.002 0.000 0.329 146 G HA3 0.511 4.470 3.960 -0.002 0.000 0.329 146 G C 0.398 175.314 174.900 0.027 0.000 1.170 146 G CA -0.268 44.792 45.100 -0.067 0.000 0.935 146 G HN 0.618 nan 8.290 nan 0.000 0.492 147 T N -3.019 111.545 114.554 0.017 0.000 3.091 147 T HA 0.219 4.568 4.350 -0.002 0.000 0.277 147 T C 0.301 175.026 174.700 0.043 0.000 0.996 147 T CA 0.226 62.340 62.100 0.023 0.000 0.897 147 T CB 0.626 69.489 68.868 -0.008 0.000 1.109 147 T HN 0.390 nan 8.240 nan 0.000 0.534 148 D N 1.100 121.531 120.400 0.052 0.000 2.562 148 D HA 0.105 4.744 4.640 -0.002 0.000 0.246 148 D C 1.478 177.826 176.300 0.082 0.000 1.347 148 D CA 0.198 54.240 54.000 0.071 0.000 0.800 148 D CB 0.482 41.343 40.800 0.101 0.000 1.111 148 D HN 0.454 nan 8.370 nan 0.000 0.508 149 E N 0.318 120.474 120.200 -0.073 0.000 2.204 149 E HA -0.168 4.180 4.350 -0.002 0.000 0.194 149 E C 1.527 178.149 176.600 0.037 0.000 0.989 149 E CA 1.142 57.363 56.400 -0.299 0.000 0.824 149 E CB -0.167 28.927 29.700 -1.010 0.000 0.756 149 E HN 0.097 nan 8.360 nan 0.000 0.477 150 E N -0.452 119.688 120.200 -0.099 0.000 2.511 150 E HA 0.062 4.411 4.350 -0.002 0.000 0.196 150 E C 0.730 177.360 176.600 0.051 0.000 1.066 150 E CA 0.694 57.062 56.400 -0.054 0.000 0.871 150 E CB 0.112 29.764 29.700 -0.080 0.000 0.863 150 E HN 0.289 nan 8.360 nan 0.000 0.520 151 S N -1.047 114.727 115.700 0.123 0.000 3.429 151 S HA 0.226 4.695 4.470 -0.002 0.000 0.237 151 S C -0.296 174.384 174.600 0.133 0.000 1.037 151 S CA -0.329 57.942 58.200 0.119 0.000 0.806 151 S CB 0.706 63.964 63.200 0.097 0.000 0.882 151 S HN 0.095 nan 8.310 nan 0.000 0.556 152 D N -1.157 119.357 120.400 0.191 0.000 2.596 152 D HA 0.270 4.908 4.640 -0.002 0.000 0.234 152 D C -1.322 175.220 176.300 0.403 0.000 1.181 152 D CA -0.483 53.627 54.000 0.183 0.000 0.856 152 D CB 1.061 41.947 40.800 0.143 0.000 1.498 152 D HN 0.199 nan 8.370 nan 0.000 0.446 153 W N 1.738 123.073 121.300 0.059 0.000 3.364 153 W HA 0.197 4.856 4.660 -0.002 0.000 0.397 153 W C 1.576 178.163 176.519 0.114 0.000 1.107 153 W CA -0.568 56.835 57.345 0.097 0.000 1.892 153 W CB -0.368 29.167 29.460 0.125 0.000 1.027 153 W HN 0.325 nan 8.180 nan 0.000 0.761 154 K N -0.198 120.363 120.400 0.269 0.000 2.144 154 K HA -0.284 4.035 4.320 -0.002 0.000 0.209 154 K C 1.883 178.559 176.600 0.128 0.000 1.047 154 K CA 2.179 58.568 56.287 0.170 0.000 0.927 154 K CB -0.542 32.032 32.500 0.124 0.000 0.716 154 K HN 0.302 nan 8.250 nan 0.000 0.454 155 C N -0.091 119.268 119.300 0.098 0.000 2.455 155 C HA -0.108 4.351 4.460 -0.002 0.000 0.281 155 C C 2.979 177.958 174.990 -0.020 0.000 1.237 155 C CA 1.400 60.430 59.018 0.020 0.000 1.726 155 C CB -1.641 26.092 27.740 -0.012 0.000 2.068 155 C HN 0.535 nan 8.230 nan 0.000 0.466 156 T N -1.775 112.753 114.554 -0.043 0.000 3.023 156 T HA -0.062 4.287 4.350 -0.002 0.000 0.266 156 T C 1.217 176.028 174.700 0.184 0.000 1.093 156 T CA 1.632 63.690 62.100 -0.070 0.000 1.129 156 T CB -0.629 68.165 68.868 -0.123 0.000 0.899 156 T HN 0.406 nan 8.240 nan 0.000 0.491 157 D N 1.465 122.010 120.400 0.241 0.000 2.123 157 D HA -0.077 4.561 4.640 -0.002 0.000 0.196 157 D C 2.290 178.695 176.300 0.175 0.000 0.992 157 D CA 1.068 55.220 54.000 0.254 0.000 0.833 157 D CB -0.227 40.715 40.800 0.237 0.000 0.954 157 D HN 0.337 nan 8.370 nan 0.000 0.455 158 R N -0.429 120.142 120.500 0.117 0.000 2.062 158 R HA -0.109 4.229 4.340 -0.002 0.000 0.226 158 R C 2.195 178.508 176.300 0.022 0.000 1.125 158 R CA 1.095 57.235 56.100 0.068 0.000 0.966 158 R CB -1.309 29.023 30.300 0.053 0.000 0.861 158 R HN 0.218 nan 8.270 nan 0.000 0.433 159 Y N -0.285 119.915 120.300 -0.167 0.000 2.241 159 Y HA -0.183 4.366 4.550 -0.002 0.000 0.286 159 Y C 0.871 176.570 175.900 -0.336 0.000 1.166 159 Y CA 1.810 59.706 58.100 -0.339 0.000 1.203 159 Y CB -0.119 37.962 38.460 -0.630 0.000 0.977 159 Y HN 0.107 nan 8.280 nan 0.000 0.529 160 F N -0.388 119.582 119.950 0.034 0.000 2.693 160 F HA 0.179 4.705 4.527 -0.002 0.000 0.303 160 F C 1.706 177.482 175.800 -0.040 0.000 1.097 160 F CA 0.005 57.995 58.000 -0.017 0.000 1.330 160 F CB -0.099 38.948 39.000 0.077 0.000 1.067 160 F HN -0.072 nan 8.300 nan 0.000 0.565 161 K N -0.427 120.026 120.400 0.088 0.000 2.137 161 K HA -0.031 4.288 4.320 -0.002 0.000 0.202 161 K C 1.894 178.492 176.600 -0.004 0.000 1.052 161 K CA 1.852 58.170 56.287 0.052 0.000 0.961 161 K CB -0.143 32.381 32.500 0.040 0.000 0.741 161 K HN 0.301 nan 8.250 nan 0.000 0.452 162 T N -1.866 112.644 114.554 -0.074 0.000 2.999 162 T HA 0.115 4.464 4.350 -0.002 0.000 0.247 162 T C 0.676 175.281 174.700 -0.158 0.000 1.012 162 T CA -0.352 61.691 62.100 -0.095 0.000 1.048 162 T CB 0.257 69.074 68.868 -0.086 0.000 1.020 162 T HN -0.169 nan 8.240 nan 0.000 0.478 163 E N 2.049 122.060 120.200 -0.315 0.000 2.342 163 E HA 0.340 4.689 4.350 -0.002 0.000 0.257 163 E C -0.200 176.292 176.600 -0.180 0.000 1.150 163 E CA -0.543 55.603 56.400 -0.422 0.000 0.926 163 E CB 0.698 29.692 29.700 -1.177 0.000 1.074 163 E HN 0.574 nan 8.360 nan 0.000 0.449 164 E N 0.798 120.953 120.200 -0.075 0.000 2.384 164 E HA 0.021 4.370 4.350 -0.002 0.000 0.266 164 E C -0.526 176.173 176.600 0.166 0.000 1.012 164 E CA -0.329 56.097 56.400 0.045 0.000 0.901 164 E CB 0.450 30.187 29.700 0.062 0.000 0.967 164 E HN 0.159 nan 8.360 nan 0.000 0.435 165 M N 6.914 126.587 119.600 0.121 0.000 2.105 165 M HA 0.319 4.797 4.480 -0.002 0.000 0.350 165 M C -2.414 173.905 176.300 0.031 0.000 1.308 165 M CA -2.137 53.233 55.300 0.116 0.000 1.108 165 M CB 0.989 33.587 32.600 -0.003 0.000 1.622 165 M HN 0.252 nan 8.290 nan 0.000 0.468 166 P HA 0.127 nan 4.420 nan 0.000 0.268 166 P C 0.405 177.651 177.300 -0.090 0.000 1.208 166 P CA -0.028 63.038 63.100 -0.056 0.000 0.777 166 P CB 0.330 32.013 31.700 -0.028 0.000 0.875 167 T N -0.489 113.993 114.554 -0.120 0.000 3.055 167 T HA 0.110 4.458 4.350 -0.002 0.000 0.265 167 T C 0.358 174.947 174.700 -0.184 0.000 1.111 167 T CA 0.697 62.721 62.100 -0.126 0.000 1.118 167 T CB -0.218 68.583 68.868 -0.112 0.000 0.909 167 T HN 0.183 nan 8.240 nan 0.000 0.501 168 L N -0.211 120.873 121.223 -0.232 0.000 2.592 168 L HA 0.722 5.060 4.340 -0.002 0.000 0.258 168 L C -0.584 176.103 176.870 -0.304 0.000 0.926 168 L CA -0.144 54.435 54.840 -0.435 0.000 0.885 168 L CB 1.758 43.425 42.059 -0.654 0.000 1.380 168 L HN 0.342 nan 8.230 nan 0.000 0.415 169 G N 2.310 110.988 108.800 -0.204 0.000 2.703 169 G HA2 0.658 4.617 3.960 -0.002 0.000 0.294 169 G HA3 0.658 4.617 3.960 -0.002 0.000 0.294 169 G C -1.927 173.243 174.900 0.451 0.000 1.451 169 G CA -0.423 44.744 45.100 0.112 0.000 0.869 169 G HN 0.717 nan 8.290 nan 0.000 0.516 170 F N -0.382 119.750 119.950 0.303 0.000 2.629 170 F HA 0.914 5.440 4.527 -0.002 0.000 0.316 170 F C -0.190 175.716 175.800 0.177 0.000 1.081 170 F CA -1.701 56.460 58.000 0.269 0.000 0.954 170 F CB 1.936 41.108 39.000 0.286 0.000 1.337 170 F HN 0.794 nan 8.300 nan 0.000 0.474 171 A N 2.367 125.391 122.820 0.341 0.000 2.287 171 A HA 0.690 5.009 4.320 -0.002 0.000 0.317 171 A C -2.764 175.004 177.584 0.306 0.000 1.220 171 A CA -1.853 50.305 52.037 0.201 0.000 0.835 171 A CB 0.445 19.567 19.000 0.203 0.000 1.180 171 A HN 0.530 nan 8.150 nan 0.000 0.500 172 P HA 0.233 nan 4.420 nan 0.000 0.231 172 P C -0.849 176.475 177.300 0.039 0.000 1.811 172 P CA 0.615 63.818 63.100 0.172 0.000 1.051 172 P CB 0.107 31.808 31.700 0.002 0.000 1.951 173 D N 0.242 120.659 120.400 0.029 0.000 3.941 173 D HA 0.259 4.898 4.640 -0.002 0.000 0.254 173 D C 0.049 176.354 176.300 0.008 0.000 1.536 173 D CA -0.095 53.922 54.000 0.029 0.000 0.788 173 D CB -0.206 40.662 40.800 0.112 0.000 1.432 173 D HN 0.143 nan 8.370 nan 0.000 0.733 174 A N -0.134 122.649 122.820 -0.062 0.000 2.970 174 A HA 0.763 5.082 4.320 -0.002 0.000 0.197 174 A C -0.082 177.360 177.584 -0.236 0.000 1.411 174 A CA -0.258 51.702 52.037 -0.128 0.000 1.518 174 A CB 0.372 19.294 19.000 -0.131 0.000 1.658 174 A HN 0.112 nan 8.150 nan 0.000 0.539 175 E N -1.401 118.637 120.200 -0.271 0.000 2.243 175 E HA 0.667 5.016 4.350 -0.002 0.000 0.260 175 E C -1.406 174.936 176.600 -0.431 0.000 0.985 175 E CA -0.461 55.755 56.400 -0.307 0.000 0.858 175 E CB 1.353 30.938 29.700 -0.191 0.000 1.210 175 E HN 0.352 nan 8.360 nan 0.000 0.411 176 F N 1.000 120.728 119.950 -0.369 0.000 2.461 176 F HA 0.365 4.891 4.527 -0.002 0.000 0.332 176 F C -1.264 174.297 175.800 -0.398 0.000 1.073 176 F CA -1.638 56.050 58.000 -0.520 0.000 1.017 176 F CB 1.546 40.053 39.000 -0.821 0.000 1.301 176 F HN 0.452 nan 8.300 nan 0.000 0.492 177 P HA 0.132 nan 4.420 nan 0.000 0.251 177 P C -0.389 176.923 177.300 0.020 0.000 1.198 177 P CA 0.470 63.260 63.100 -0.517 0.000 0.847 177 P CB 1.134 31.957 31.700 -1.462 0.000 1.082 178 C N 0.589 119.863 119.300 -0.043 0.000 2.994 178 C HA 0.608 5.067 4.460 -0.002 0.000 0.305 178 C C -1.467 173.419 174.990 -0.174 0.000 1.251 178 C CA -0.704 58.316 59.018 0.003 0.000 1.478 178 C CB 0.966 28.681 27.740 -0.040 0.000 1.922 178 C HN -0.037 nan 8.230 nan 0.000 0.472 179 I N 6.139 126.620 120.570 -0.149 0.000 2.502 179 I HA 0.260 4.429 4.170 -0.002 0.000 0.276 179 I C 1.059 177.102 176.117 -0.123 0.000 1.057 179 I CA -0.021 61.133 61.300 -0.243 0.000 1.163 179 I CB 0.504 38.343 38.000 -0.269 0.000 1.288 179 I HN 0.871 nan 8.210 nan 0.000 0.479 180 H N 3.166 122.139 119.070 -0.163 0.000 2.539 180 H HA 0.387 4.942 4.556 -0.002 0.000 0.267 180 H C 0.349 175.564 175.328 -0.189 0.000 0.982 180 H CA 0.028 55.977 56.048 -0.165 0.000 1.146 180 H CB 0.979 30.598 29.762 -0.238 0.000 1.382 180 H HN 0.488 nan 8.280 nan 0.000 0.577 181 G N 0.127 108.643 108.800 -0.473 0.000 2.718 181 G HA2 0.488 4.447 3.960 -0.002 0.000 0.295 181 G HA3 0.488 4.447 3.960 -0.002 0.000 0.295 181 G C -1.627 173.210 174.900 -0.105 0.000 1.421 181 G CA -0.810 44.132 45.100 -0.263 0.000 0.902 181 G HN 0.227 nan 8.290 nan 0.000 0.501 182 E N 0.538 120.749 120.200 0.018 0.000 2.331 182 E HA 0.253 4.602 4.350 -0.002 0.000 0.275 182 E C -0.601 175.982 176.600 -0.028 0.000 0.895 182 E CA -0.903 55.489 56.400 -0.014 0.000 0.753 182 E CB 2.810 32.507 29.700 -0.004 0.000 1.216 182 E HN 0.432 nan 8.360 nan 0.000 0.434 183 K N 0.542 120.893 120.400 -0.083 0.000 2.344 183 K HA 0.170 4.489 4.320 -0.002 0.000 0.260 183 K C 0.604 177.035 176.600 -0.282 0.000 0.988 183 K CA -0.041 56.149 56.287 -0.161 0.000 0.909 183 K CB 0.197 32.601 32.500 -0.161 0.000 0.968 183 K HN 0.573 nan 8.250 nan 0.000 0.505 184 G N 1.245 109.690 108.800 -0.592 0.000 2.403 184 G HA2 0.305 4.264 3.960 -0.002 0.000 0.259 184 G HA3 0.305 4.264 3.960 -0.002 0.000 0.259 184 G C -0.180 174.325 174.900 -0.659 0.000 1.244 184 G CA -0.564 44.063 45.100 -0.788 0.000 0.849 184 G HN 0.322 nan 8.290 nan 0.000 0.532 185 I N 0.837 121.163 120.570 -0.408 0.000 2.460 185 I HA 0.580 4.749 4.170 -0.002 0.000 0.298 185 I C 0.292 176.243 176.117 -0.277 0.000 0.989 185 I CA -0.389 60.732 61.300 -0.299 0.000 1.173 185 I CB 1.770 39.615 38.000 -0.258 0.000 1.338 185 I HN 0.441 nan 8.210 nan 0.000 0.456 186 T N 3.088 117.513 114.554 -0.215 0.000 2.840 186 T HA 0.675 5.024 4.350 -0.002 0.000 0.317 186 T C -1.129 173.478 174.700 -0.155 0.000 1.401 186 T CA -0.342 61.643 62.100 -0.193 0.000 1.028 186 T CB 1.858 70.556 68.868 -0.283 0.000 1.317 186 T HN 0.890 nan 8.240 nan 0.000 0.495 187 T N 1.142 115.609 114.554 -0.146 0.000 3.041 187 T HA 0.792 5.141 4.350 -0.002 0.000 0.321 187 T C -1.196 173.425 174.700 -0.130 0.000 1.184 187 T CA -0.823 61.051 62.100 -0.375 0.000 1.050 187 T CB 1.090 69.478 68.868 -0.801 0.000 1.159 187 T HN 0.770 nan 8.240 nan 0.000 0.469 188 F N -0.929 118.958 119.950 -0.105 0.000 2.711 188 F HA 0.874 5.400 4.527 -0.002 0.000 0.313 188 F C -1.890 174.008 175.800 0.164 0.000 1.141 188 F CA -1.211 56.822 58.000 0.055 0.000 0.941 188 F CB 0.729 39.821 39.000 0.154 0.000 1.349 188 F HN 0.420 nan 8.300 nan 0.000 0.464 189 D N 1.357 122.052 120.400 0.492 0.000 2.342 189 D HA 0.594 5.233 4.640 -0.002 0.000 0.243 189 D C -0.979 175.625 176.300 0.507 0.000 1.019 189 D CA -0.186 54.068 54.000 0.424 0.000 0.864 189 D CB 2.406 43.387 40.800 0.302 0.000 1.315 189 D HN 0.632 nan 8.370 nan 0.000 0.468 190 L N 1.685 123.204 121.223 0.493 0.000 2.283 190 L HA 0.437 4.775 4.340 -0.002 0.000 0.281 190 L C -0.546 176.523 176.870 0.332 0.000 1.033 190 L CA -0.804 54.332 54.840 0.493 0.000 0.848 190 L CB 1.045 43.489 42.059 0.641 0.000 1.226 190 L HN -0.019 nan 8.230 nan 0.000 0.429 191 V N 2.543 122.562 119.914 0.175 0.000 2.713 191 V HA 0.367 4.486 4.120 -0.002 0.000 0.307 191 V C 0.080 175.977 176.094 -0.330 0.000 1.052 191 V CA -0.552 61.723 62.300 -0.041 0.000 0.967 191 V CB 1.959 33.767 31.823 -0.026 0.000 1.019 191 V HN 0.743 nan 8.190 nan 0.000 0.459 192 Q N 2.171 121.632 119.800 -0.565 0.000 2.207 192 Q HA 0.471 4.810 4.340 -0.002 0.000 0.237 192 Q C -1.147 174.579 176.000 -0.456 0.000 0.998 192 Q CA -0.827 54.405 55.803 -0.951 0.000 0.951 192 Q CB 1.580 29.751 28.738 -0.945 0.000 1.213 192 Q HN 0.820 nan 8.270 nan 0.000 0.499 193 N N 0.096 118.576 118.700 -0.367 0.000 2.265 193 N HA 0.343 5.081 4.740 -0.002 0.000 0.300 193 N C -0.679 174.760 175.510 -0.119 0.000 1.148 193 N CA -0.356 52.585 53.050 -0.181 0.000 0.772 193 N CB 1.578 39.997 38.487 -0.112 0.000 1.434 193 N HN 0.660 nan 8.380 nan 0.000 0.481 194 K N -0.003 120.346 120.400 -0.086 0.000 2.233 194 K HA 0.869 5.188 4.320 -0.002 0.000 0.239 194 K C 0.450 177.040 176.600 -0.015 0.000 1.064 194 K CA 0.529 56.786 56.287 -0.051 0.000 0.884 194 K CB -0.442 32.025 32.500 -0.055 0.000 1.166 194 K HN 0.963 nan 8.250 nan 0.000 0.512 200 D N 0.750 121.156 120.400 0.010 0.000 2.952 200 D HA 0.402 5.041 4.640 -0.002 0.000 0.373 200 D C -0.774 175.526 176.300 0.000 0.000 1.360 200 D CA 0.719 54.722 54.000 0.005 0.000 0.788 200 D CB 0.641 41.444 40.800 0.005 0.000 1.192 200 D HN 0.537 nan 8.370 nan 0.000 0.462 201 E N 0.657 120.857 120.200 -0.001 0.000 2.210 201 E HA -0.182 4.167 4.350 -0.002 0.000 0.201 201 E C -2.128 174.457 176.600 -0.025 0.000 1.339 201 E CA 0.510 56.903 56.400 -0.011 0.000 0.699 201 E CB -2.363 27.327 29.700 -0.017 0.000 1.126 201 E HN 0.320 nan 8.360 nan 0.000 0.355 202 P HA 0.202 nan 4.420 nan 0.000 0.274 202 P C 0.242 177.493 177.300 -0.083 0.000 1.264 202 P CA -0.036 63.052 63.100 -0.020 0.000 0.795 202 P CB 0.593 32.306 31.700 0.021 0.000 1.064 203 D N -1.526 118.807 120.400 -0.112 0.000 2.263 203 D HA -0.078 4.561 4.640 -0.002 0.000 0.208 203 D C -0.008 175.836 176.300 -0.760 0.000 0.971 203 D CA 1.825 55.599 54.000 -0.377 0.000 0.867 203 D CB -0.169 40.478 40.800 -0.255 0.000 0.929 203 D HN 0.418 nan 8.370 nan 0.000 0.492 204 Y N -0.943 119.352 120.300 -0.008 0.000 2.482 204 Y HA 0.260 4.809 4.550 -0.002 0.000 0.334 204 Y C -0.342 175.560 175.900 0.002 0.000 1.091 204 Y CA -0.986 57.111 58.100 -0.006 0.000 1.027 204 Y CB 1.826 40.271 38.460 -0.024 0.000 1.306 204 Y HN -0.356 nan 8.280 nan 0.000 0.446 205 E N 2.982 123.275 120.200 0.156 0.000 2.199 205 E HA 0.420 4.768 4.350 -0.002 0.000 0.265 205 E C -1.789 174.886 176.600 0.126 0.000 0.882 205 E CA -1.096 55.374 56.400 0.116 0.000 0.759 205 E CB 1.673 31.422 29.700 0.082 0.000 1.148 205 E HN 0.654 nan 8.360 nan 0.000 0.412 206 L N 5.950 127.244 121.223 0.119 0.000 2.361 206 L HA 0.225 4.564 4.340 -0.002 0.000 0.278 206 L C 0.211 177.220 176.870 0.232 0.000 1.113 206 L CA 0.630 55.553 54.840 0.139 0.000 0.849 206 L CB 0.474 42.543 42.059 0.017 0.000 1.155 206 L HN 0.790 nan 8.230 nan 0.000 0.452 207 I N 2.324 123.008 120.570 0.190 0.000 2.556 207 I HA 0.067 4.236 4.170 -0.002 0.000 0.251 207 I C 0.635 176.857 176.117 0.175 0.000 1.105 207 I CA 0.973 62.367 61.300 0.157 0.000 1.436 207 I CB 0.027 38.083 38.000 0.095 0.000 1.139 207 I HN 0.804 nan 8.210 nan 0.000 0.438 208 T N -2.521 112.155 114.554 0.203 0.000 2.843 208 T HA 0.546 4.894 4.350 -0.002 0.000 0.302 208 T C -1.209 173.687 174.700 0.326 0.000 1.232 208 T CA -0.596 61.632 62.100 0.213 0.000 1.009 208 T CB 2.578 71.501 68.868 0.092 0.000 1.254 208 T HN -0.022 nan 8.240 nan 0.000 0.504 209 F N 0.219 120.260 119.950 0.151 0.000 2.630 209 F HA 0.649 5.175 4.527 -0.002 0.000 0.325 209 F C -0.811 175.068 175.800 0.132 0.000 1.184 209 F CA -0.290 57.805 58.000 0.159 0.000 1.011 209 F CB 1.015 40.153 39.000 0.230 0.000 1.268 209 F HN 1.085 nan 8.300 nan 0.000 0.480 210 K N 2.666 122.913 120.400 -0.256 0.000 2.443 210 K HA 0.837 5.156 4.320 -0.002 0.000 0.252 210 K C -1.350 175.109 176.600 -0.235 0.000 0.933 210 K CA -0.364 55.862 56.287 -0.102 0.000 0.792 210 K CB 1.704 34.188 32.500 -0.026 0.000 1.185 210 K HN 0.888 nan 8.250 nan 0.000 0.425 211 S N 0.651 116.339 115.700 -0.020 0.000 2.590 211 S HA 0.702 5.171 4.470 -0.002 0.000 0.286 211 S C -0.261 174.421 174.600 0.137 0.000 1.147 211 S CA 0.627 58.852 58.200 0.042 0.000 0.963 211 S CB 0.109 63.319 63.200 0.017 0.000 1.124 211 S HN 2.601 nan 8.310 nan 0.000 0.458 212 G N 3.954 112.818 108.800 0.106 0.000 2.788 212 G HA2 -0.012 3.946 3.960 -0.002 0.000 0.686 212 G HA3 -0.012 3.946 3.960 -0.002 0.000 0.686 212 G C -0.294 174.620 174.900 0.024 0.000 1.147 212 G CA 0.106 45.255 45.100 0.081 0.000 0.755 212 G HN 0.676 nan 8.290 nan 0.000 0.634 213 E N 0.012 120.206 120.200 -0.010 0.000 2.444 213 E HA 0.089 4.438 4.350 -0.002 0.000 0.209 213 E C 0.654 177.187 176.600 -0.111 0.000 0.806 213 E CA -0.081 56.288 56.400 -0.051 0.000 1.240 213 E CB 0.642 30.326 29.700 -0.026 0.000 1.238 213 E HN 0.384 nan 8.360 nan 0.000 0.591 214 R N 0.317 120.762 120.500 -0.092 0.000 2.599 214 R HA 0.260 4.599 4.340 -0.002 0.000 0.295 214 R C 0.227 176.484 176.300 -0.072 0.000 0.963 214 R CA -0.622 55.419 56.100 -0.098 0.000 0.883 214 R CB 0.435 30.707 30.300 -0.046 0.000 1.171 214 R HN 0.070 nan 8.270 nan 0.000 0.450 215 Y N 1.267 121.568 120.300 0.002 0.000 2.207 215 Y HA -0.225 4.323 4.550 -0.002 0.000 0.287 215 Y C 1.823 177.714 175.900 -0.015 0.000 1.156 215 Y CA 1.815 59.909 58.100 -0.010 0.000 1.182 215 Y CB -0.058 38.384 38.460 -0.030 0.000 0.979 215 Y HN 0.551 nan 8.280 nan 0.000 0.521 216 N N -0.034 118.746 118.700 0.134 0.000 2.322 216 N HA 0.073 4.812 4.740 -0.002 0.000 0.216 216 N C -0.442 175.097 175.510 0.049 0.000 1.144 216 N CA 0.330 53.416 53.050 0.059 0.000 0.830 216 N CB -0.282 38.228 38.487 0.038 0.000 1.034 216 N HN 0.278 nan 8.380 nan 0.000 0.484 217 M N -0.061 119.576 119.600 0.062 0.000 2.484 217 M HA 0.309 4.788 4.480 -0.002 0.000 0.289 217 M C -1.065 175.278 176.300 0.071 0.000 1.206 217 M CA -0.966 54.381 55.300 0.079 0.000 0.892 217 M CB 3.226 35.850 32.600 0.040 0.000 1.712 217 M HN -0.334 nan 8.290 nan 0.000 0.462 218 V N 3.187 123.148 119.914 0.078 0.000 2.488 218 V HA 0.242 4.361 4.120 -0.002 0.000 0.277 218 V C -2.180 173.967 176.094 0.089 0.000 1.046 218 V CA -1.320 61.026 62.300 0.077 0.000 0.986 218 V CB 0.683 32.545 31.823 0.065 0.000 0.989 218 V HN 0.594 nan 8.190 nan 0.000 0.475 219 P HA 0.142 nan 4.420 nan 0.000 0.271 219 P C -0.306 177.072 177.300 0.131 0.000 1.220 219 P CA -0.055 63.119 63.100 0.122 0.000 0.768 219 P CB 0.474 32.264 31.700 0.149 0.000 0.848 220 D N -0.097 120.384 120.400 0.135 0.000 2.433 220 D HA 0.074 4.713 4.640 -0.002 0.000 0.211 220 D C -0.180 176.230 176.300 0.182 0.000 1.114 220 D CA 0.261 54.341 54.000 0.133 0.000 0.837 220 D CB -0.375 40.490 40.800 0.108 0.000 0.984 220 D HN 0.367 nan 8.370 nan 0.000 0.505 221 H N -0.075 119.036 119.070 0.069 0.000 2.806 221 H HA 0.733 5.288 4.556 -0.002 0.000 0.367 221 H C -1.593 173.758 175.328 0.039 0.000 1.136 221 H CA -0.606 55.474 56.048 0.053 0.000 1.178 221 H CB 1.955 31.738 29.762 0.036 0.000 1.718 221 H HN 0.103 nan 8.280 nan 0.000 0.540 222 A N 3.893 126.524 122.820 -0.314 0.000 2.488 222 A HA 0.529 4.847 4.320 -0.002 0.000 0.298 222 A C -1.363 175.988 177.584 -0.388 0.000 1.044 222 A CA -0.699 51.182 52.037 -0.259 0.000 0.693 222 A CB 1.593 20.555 19.000 -0.064 0.000 1.272 222 A HN 0.723 nan 8.150 nan 0.000 0.402 223 E N 1.524 121.480 120.200 -0.407 0.000 2.292 223 E HA 0.699 5.048 4.350 -0.002 0.000 0.272 223 E C -1.031 175.386 176.600 -0.305 0.000 0.881 223 E CA -0.702 55.534 56.400 -0.273 0.000 0.754 223 E CB 2.004 31.639 29.700 -0.108 0.000 1.201 223 E HN 1.132 nan 8.360 nan 0.000 0.425 224 A N 4.553 127.300 122.820 -0.121 0.000 2.365 224 A HA 0.652 4.971 4.320 -0.002 0.000 0.318 224 A C -0.817 176.787 177.584 0.034 0.000 1.091 224 A CA -0.817 51.247 52.037 0.045 0.000 0.763 224 A CB 1.246 20.381 19.000 0.225 0.000 1.248 224 A HN 0.631 nan 8.150 nan 0.000 0.442 225 R N 1.755 122.303 120.500 0.081 0.000 2.246 225 R HA 0.526 4.865 4.340 -0.002 0.000 0.332 225 R C -1.356 174.995 176.300 0.085 0.000 0.974 225 R CA -0.424 55.713 56.100 0.062 0.000 0.837 225 R CB 1.605 31.940 30.300 0.058 0.000 1.145 225 R HN 0.434 nan 8.270 nan 0.000 0.467 226 V N 4.492 124.447 119.914 0.068 0.000 2.555 226 V HA 0.302 4.420 4.120 -0.002 0.000 0.302 226 V C -0.467 175.689 176.094 0.104 0.000 1.038 226 V CA -0.972 61.385 62.300 0.095 0.000 0.887 226 V CB 2.099 33.973 31.823 0.084 0.000 0.991 226 V HN 0.511 nan 8.190 nan 0.000 0.434 227 L N 7.047 128.340 121.223 0.117 0.000 2.264 227 L HA 0.552 4.890 4.340 -0.002 0.000 0.287 227 L C -0.045 176.883 176.870 0.097 0.000 1.039 227 L CA 0.029 54.921 54.840 0.088 0.000 0.829 227 L CB 1.173 43.270 42.059 0.062 0.000 1.211 227 L HN 0.585 nan 8.230 nan 0.000 0.427 228 V N 2.428 122.394 119.914 0.088 0.000 2.732 228 V HA 0.399 4.518 4.120 -0.002 0.000 0.297 228 V C 1.079 177.114 176.094 -0.098 0.000 1.060 228 V CA -0.402 61.909 62.300 0.017 0.000 1.038 228 V CB 1.098 32.980 31.823 0.098 0.000 1.003 228 V HN 0.903 nan 8.190 nan 0.000 0.481 229 K N 1.621 121.871 120.400 -0.250 0.000 2.168 229 K HA 0.057 4.376 4.320 -0.002 0.000 0.201 229 K C 1.481 178.007 176.600 -0.124 0.000 1.049 229 K CA 1.248 57.427 56.287 -0.179 0.000 0.974 229 K CB 0.320 32.687 32.500 -0.223 0.000 0.792 229 K HN 1.008 nan 8.250 nan 0.000 0.463 230 E N -1.464 118.654 120.200 -0.136 0.000 3.762 230 E HA 0.039 4.388 4.350 -0.002 0.000 0.198 230 E C -0.128 176.450 176.600 -0.036 0.000 1.298 230 E CA -0.531 55.826 56.400 -0.071 0.000 1.439 230 E CB 0.001 29.661 29.700 -0.067 0.000 2.030 230 E HN -0.003 nan 8.360 nan 0.000 0.547 231 N N 0.687 119.371 118.700 -0.027 0.000 2.392 231 N HA 0.286 5.024 4.740 -0.002 0.000 0.283 231 N C 0.377 175.931 175.510 0.074 0.000 1.003 231 N CA -0.147 52.917 53.050 0.023 0.000 0.892 231 N CB 1.323 39.826 38.487 0.027 0.000 1.193 231 N HN 0.376 nan 8.380 nan 0.000 0.487 232 M N 1.706 121.363 119.600 0.094 0.000 2.279 232 M HA 0.122 4.601 4.480 -0.002 0.000 0.306 232 M C 1.107 177.486 176.300 0.131 0.000 0.965 232 M CA -0.117 55.274 55.300 0.152 0.000 1.038 232 M CB 0.042 32.727 32.600 0.141 0.000 1.636 232 M HN 0.327 nan 8.290 nan 0.000 0.574 233 T N -1.461 113.151 114.554 0.097 0.000 2.822 233 T HA -0.153 4.195 4.350 -0.002 0.000 0.270 233 T C 1.244 176.006 174.700 0.104 0.000 1.064 233 T CA 1.830 63.983 62.100 0.089 0.000 1.131 233 T CB -0.736 68.172 68.868 0.066 0.000 0.858 233 T HN 0.411 nan 8.240 nan 0.000 0.483 234 D N 1.357 121.826 120.400 0.115 0.000 2.084 234 D HA -0.066 4.573 4.640 -0.002 0.000 0.194 234 D C 2.427 178.821 176.300 0.157 0.000 0.990 234 D CA 1.292 55.365 54.000 0.123 0.000 0.826 234 D CB -0.389 40.485 40.800 0.124 0.000 0.971 234 D HN 0.364 nan 8.370 nan 0.000 0.453 235 V N 1.694 121.714 119.914 0.176 0.000 2.332 235 V HA -0.241 3.877 4.120 -0.002 0.000 0.248 235 V C 2.575 178.811 176.094 0.238 0.000 1.055 235 V CA 1.206 63.620 62.300 0.190 0.000 1.038 235 V CB -0.519 31.380 31.823 0.126 0.000 0.651 235 V HN 0.170 nan 8.190 nan 0.000 0.450 236 I N 0.311 120.990 120.570 0.182 0.000 2.113 236 I HA -0.297 3.872 4.170 -0.002 0.000 0.238 236 I C 3.176 179.412 176.117 0.198 0.000 1.070 236 I CA 2.104 63.516 61.300 0.186 0.000 1.332 236 I CB -1.084 36.996 38.000 0.133 0.000 1.044 236 I HN 0.417 nan 8.210 nan 0.000 0.402 237 Q N 0.590 120.482 119.800 0.154 0.000 2.112 237 Q HA -0.313 4.025 4.340 -0.002 0.000 0.206 237 Q C 1.815 177.923 176.000 0.181 0.000 0.987 237 Q CA 2.384 58.268 55.803 0.135 0.000 0.858 237 Q CB -1.126 27.669 28.738 0.094 0.000 0.905 237 Q HN 0.528 nan 8.270 nan 0.000 0.420 238 D N -0.851 119.686 120.400 0.228 0.000 2.084 238 D HA -0.084 4.555 4.640 -0.002 0.000 0.194 238 D C 1.594 178.104 176.300 0.350 0.000 0.990 238 D CA 1.333 55.528 54.000 0.325 0.000 0.826 238 D CB -0.564 40.458 40.800 0.369 0.000 0.971 238 D HN 0.531 nan 8.370 nan 0.000 0.453 239 F N 1.724 121.717 119.950 0.071 0.000 2.161 239 F HA -0.183 4.343 4.527 -0.002 0.000 0.300 239 F C 2.280 177.990 175.800 -0.150 0.000 1.089 239 F CA 1.794 59.552 58.000 -0.403 0.000 1.282 239 F CB -0.179 38.571 39.000 -0.417 0.000 1.010 239 F HN -0.018 nan 8.300 nan 0.000 0.485 240 E N -1.327 118.843 120.200 -0.050 0.000 2.150 240 E HA -0.291 4.058 4.350 -0.002 0.000 0.193 240 E C 2.206 178.761 176.600 -0.076 0.000 0.985 240 E CA 1.271 57.602 56.400 -0.114 0.000 0.814 240 E CB -0.787 28.926 29.700 0.021 0.000 0.752 240 E HN 0.573 nan 8.360 nan 0.000 0.466 241 Y N 0.093 120.350 120.300 -0.071 0.000 2.200 241 Y HA -0.164 4.385 4.550 -0.002 0.000 0.290 241 Y C 1.811 177.665 175.900 -0.077 0.000 1.137 241 Y CA 1.748 59.818 58.100 -0.050 0.000 1.163 241 Y CB -0.546 37.929 38.460 0.025 0.000 0.988 241 Y HN 0.195 nan 8.280 nan 0.000 0.518 242 F N 0.273 120.079 119.950 -0.240 0.000 2.095 242 F HA -0.283 4.243 4.527 -0.002 0.000 0.298 242 F C 1.971 177.495 175.800 -0.459 0.000 1.104 242 F CA 1.877 59.679 58.000 -0.330 0.000 1.232 242 F CB -0.590 38.229 39.000 -0.302 0.000 0.987 242 F HN 0.061 nan 8.300 nan 0.000 0.475 243 L N 0.001 120.944 121.223 -0.467 0.000 1.989 243 L HA -0.253 4.086 4.340 -0.002 0.000 0.211 243 L C 2.432 179.013 176.870 -0.482 0.000 1.071 243 L CA 2.010 56.548 54.840 -0.503 0.000 0.749 243 L CB -0.965 40.795 42.059 -0.499 0.000 0.890 243 L HN 0.175 nan 8.230 nan 0.000 0.431 244 E N -0.467 119.475 120.200 -0.431 0.000 2.049 244 E HA -0.274 4.075 4.350 -0.002 0.000 0.198 244 E C 2.290 178.517 176.600 -0.622 0.000 1.007 244 E CA 1.245 57.390 56.400 -0.425 0.000 0.809 244 E CB -0.141 29.376 29.700 -0.305 0.000 0.749 244 E HN 0.416 nan 8.360 nan 0.000 0.450 245 Q N 0.479 119.839 119.800 -0.733 0.000 2.112 245 Q HA -0.125 4.214 4.340 -0.002 0.000 0.206 245 Q C 1.519 177.093 176.000 -0.711 0.000 0.987 245 Q CA 1.134 56.501 55.803 -0.727 0.000 0.858 245 Q CB -0.336 27.944 28.738 -0.764 0.000 0.905 245 Q HN 0.359 nan 8.270 nan 0.000 0.420 246 N N -0.006 118.276 118.700 -0.697 0.000 2.336 246 N HA -0.031 4.708 4.740 -0.002 0.000 0.189 246 N C -0.665 174.624 175.510 -0.369 0.000 1.113 246 N CA 0.091 52.827 53.050 -0.524 0.000 0.858 246 N CB 0.157 38.253 38.487 -0.651 0.000 0.970 246 N HN 0.381 nan 8.380 nan 0.000 0.471 247 H N -0.785 118.095 119.070 -0.317 0.000 2.756 247 H HA -0.130 4.425 4.556 -0.002 0.000 0.315 247 H C -0.827 174.350 175.328 -0.251 0.000 1.210 247 H CA 0.141 56.044 56.048 -0.242 0.000 1.150 247 H CB -1.671 27.976 29.762 -0.191 0.000 1.463 247 H HN 0.106 nan 8.280 nan 0.000 0.427 248 L N 0.456 121.542 121.223 -0.229 0.000 2.332 248 L HA 0.448 4.787 4.340 -0.002 0.000 0.269 248 L C 0.451 177.230 176.870 -0.151 0.000 1.016 248 L CA -0.566 54.151 54.840 -0.205 0.000 0.809 248 L CB 1.263 43.165 42.059 -0.261 0.000 1.280 248 L HN 0.206 nan 8.230 nan 0.000 0.447 249 Q N 0.463 120.205 119.800 -0.097 0.000 2.226 249 Q HA 0.842 5.181 4.340 -0.002 0.000 0.256 249 Q C -0.066 175.910 176.000 -0.040 0.000 0.962 249 Q CA -0.415 55.351 55.803 -0.062 0.000 0.887 249 Q CB 2.103 30.826 28.738 -0.025 0.000 1.282 249 Q HN 0.833 nan 8.270 nan 0.000 0.449 250 G N 0.750 109.542 108.800 -0.014 0.000 2.317 250 G HA2 0.409 4.368 3.960 -0.002 0.000 0.293 250 G HA3 0.409 4.368 3.960 -0.002 0.000 0.293 250 G C -1.920 173.037 174.900 0.096 0.000 1.287 250 G CA -0.155 44.977 45.100 0.054 0.000 0.850 250 G HN 0.735 nan 8.290 nan 0.000 0.515 251 D N -2.196 118.337 120.400 0.221 0.000 2.804 251 D HA 0.547 5.185 4.640 -0.002 0.000 0.309 251 D C -0.786 175.662 176.300 0.247 0.000 1.311 251 D CA 0.310 54.446 54.000 0.227 0.000 0.765 251 D CB 0.893 41.762 40.800 0.115 0.000 1.293 251 D HN 1.543 nan 8.370 nan 0.000 0.434 252 S N -1.124 114.673 115.700 0.163 0.000 2.541 252 S HA 0.785 5.254 4.470 -0.002 0.000 0.280 252 S C -0.857 173.771 174.600 0.047 0.000 1.112 252 S CA -0.453 57.782 58.200 0.059 0.000 0.925 252 S CB 1.671 64.903 63.200 0.053 0.000 1.067 252 S HN 0.939 nan 8.310 nan 0.000 0.479 253 T N -0.979 113.586 114.554 0.019 0.000 2.921 253 T HA 0.616 4.965 4.350 -0.002 0.000 0.297 253 T C -0.678 174.034 174.700 0.019 0.000 1.013 253 T CA -0.755 61.361 62.100 0.027 0.000 0.990 253 T CB 1.195 70.081 68.868 0.029 0.000 1.023 253 T HN 1.059 nan 8.240 nan 0.000 0.447 254 V N 2.317 122.247 119.914 0.027 0.000 2.546 254 V HA 0.392 4.511 4.120 -0.002 0.000 0.284 254 V C -0.381 175.728 176.094 0.025 0.000 1.050 254 V CA 0.373 62.690 62.300 0.028 0.000 0.981 254 V CB 1.245 33.089 31.823 0.035 0.000 0.990 254 V HN 1.057 nan 8.190 nan 0.000 0.474 255 D N 2.732 123.145 120.400 0.023 0.000 3.194 255 D HA 0.228 4.867 4.640 -0.002 0.000 0.290 255 D C 0.932 177.243 176.300 0.018 0.000 1.280 255 D CA 0.706 54.718 54.000 0.020 0.000 1.058 255 D CB 0.707 41.518 40.800 0.019 0.000 1.241 255 D HN 0.539 nan 8.370 nan 0.000 0.421 256 S N -0.771 114.940 115.700 0.018 0.000 2.661 256 S HA 0.477 4.946 4.470 -0.002 0.000 0.245 256 S C 0.622 175.232 174.600 0.017 0.000 1.117 256 S CA 0.217 58.426 58.200 0.016 0.000 1.091 256 S CB 0.990 64.199 63.200 0.014 0.000 0.887 256 S HN 0.445 nan 8.310 nan 0.000 0.491 257 G N 1.676 110.488 108.800 0.020 0.000 2.132 257 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.234 257 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.234 257 G C -0.158 174.759 174.900 0.028 0.000 0.989 257 G CA -0.339 44.774 45.100 0.022 0.000 0.676 257 G HN 0.471 nan 8.290 nan 0.000 0.522 258 I N 0.228 120.816 120.570 0.029 0.000 2.569 258 I HA 0.510 4.679 4.170 -0.002 0.000 0.296 258 I C -0.240 175.896 176.117 0.033 0.000 1.028 258 I CA -1.250 60.071 61.300 0.035 0.000 1.082 258 I CB 1.702 39.720 38.000 0.031 0.000 1.264 258 I HN 0.045 nan 8.210 nan 0.000 0.429 259 L N 7.394 128.640 121.223 0.038 0.000 2.260 259 L HA 0.370 4.709 4.340 -0.002 0.000 0.289 259 L C -0.482 176.381 176.870 -0.012 0.000 1.057 259 L CA -0.161 54.690 54.840 0.019 0.000 0.811 259 L CB 1.032 43.113 42.059 0.036 0.000 1.184 259 L HN 0.273 nan 8.230 nan 0.000 0.429 260 V N 7.193 127.089 119.914 -0.029 0.000 2.318 260 V HA 0.332 4.451 4.120 -0.002 0.000 0.271 260 V C 0.198 176.222 176.094 -0.117 0.000 1.030 260 V CA -0.507 61.766 62.300 -0.045 0.000 0.844 260 V CB 0.894 32.710 31.823 -0.012 0.000 1.015 260 V HN 0.548 nan 8.190 nan 0.000 0.460 261 L N 4.831 125.939 121.223 -0.191 0.000 2.275 261 L HA 0.613 4.952 4.340 -0.002 0.000 0.288 261 L C 0.189 176.941 176.870 -0.197 0.000 1.046 261 L CA 0.001 54.602 54.840 -0.399 0.000 0.805 261 L CB 1.646 43.313 42.059 -0.653 0.000 1.193 261 L HN 0.532 nan 8.230 nan 0.000 0.426 262 T N 2.527 117.041 114.554 -0.068 0.000 2.861 262 T HA 0.581 4.929 4.350 -0.002 0.000 0.287 262 T C -0.528 174.236 174.700 0.107 0.000 1.003 262 T CA -0.428 61.652 62.100 -0.033 0.000 0.977 262 T CB 2.378 71.234 68.868 -0.021 0.000 0.996 262 T HN 0.188 nan 8.240 nan 0.000 0.448 263 V N 3.415 123.312 119.914 -0.028 0.000 2.577 263 V HA 0.435 4.554 4.120 -0.002 0.000 0.303 263 V C -0.511 175.556 176.094 -0.044 0.000 1.042 263 V CA -0.988 61.343 62.300 0.051 0.000 0.872 263 V CB 1.989 33.916 31.823 0.173 0.000 0.998 263 V HN 0.762 nan 8.190 nan 0.000 0.423 264 E N 2.549 122.752 120.200 0.005 0.000 2.277 264 E HA 0.699 5.048 4.350 -0.002 0.000 0.274 264 E C 0.353 176.971 176.600 0.030 0.000 1.022 264 E CA -0.074 56.352 56.400 0.044 0.000 0.853 264 E CB 2.360 32.096 29.700 0.061 0.000 1.086 264 E HN 0.823 nan 8.360 nan 0.000 0.397 265 G N 0.735 109.567 108.800 0.053 0.000 3.247 265 G HA2 0.463 4.422 3.960 -0.002 0.000 0.199 265 G HA3 0.463 4.422 3.960 -0.002 0.000 0.199 265 G C -1.011 173.903 174.900 0.023 0.000 1.172 265 G CA -0.516 44.604 45.100 0.033 0.000 0.844 265 G HN 0.275 nan 8.290 nan 0.000 0.619 266 K N 0.163 120.578 120.400 0.026 0.000 2.604 266 K HA 0.608 4.927 4.320 -0.002 0.000 0.247 266 K C -0.461 176.159 176.600 0.033 0.000 0.956 266 K CA -0.583 55.712 56.287 0.013 0.000 0.896 266 K CB 1.320 33.813 32.500 -0.011 0.000 1.131 266 K HN 0.631 nan 8.250 nan 0.000 0.440 267 A N 3.153 125.997 122.820 0.040 0.000 2.401 267 A HA 0.541 4.859 4.320 -0.002 0.000 0.259 267 A C -0.648 176.972 177.584 0.059 0.000 1.103 267 A CA -0.261 51.812 52.037 0.060 0.000 0.789 267 A CB 0.730 19.774 19.000 0.074 0.000 1.035 267 A HN 0.459 nan 8.150 nan 0.000 0.491 268 V N 2.297 122.259 119.914 0.080 0.000 3.178 268 V HA 0.208 4.327 4.120 -0.002 0.000 0.302 268 V C -0.184 175.986 176.094 0.127 0.000 1.262 268 V CA -0.874 61.480 62.300 0.090 0.000 1.030 268 V CB 1.879 33.733 31.823 0.052 0.000 1.074 268 V HN 1.047 nan 8.190 nan 0.000 0.438 269 H N 1.467 120.538 119.070 0.003 0.000 3.038 269 H HA -0.001 4.554 4.556 -0.002 0.000 0.338 269 H C 1.315 176.608 175.328 -0.059 0.000 1.041 269 H CA 1.288 57.254 56.048 -0.136 0.000 1.394 269 H CB 1.517 31.044 29.762 -0.392 0.000 1.357 269 H HN 0.859 nan 8.280 nan 0.000 0.600 270 G N 4.233 113.132 108.800 0.166 0.000 2.509 270 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.218 270 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.218 270 G C 1.830 176.823 174.900 0.155 0.000 1.124 270 G CA 0.667 45.852 45.100 0.142 0.000 0.776 270 G HN 0.787 nan 8.290 nan 0.000 0.547 271 M N -0.997 118.773 119.600 0.284 0.000 2.446 271 M HA 0.158 4.637 4.480 -0.002 0.000 0.263 271 M C -0.040 176.246 176.300 -0.022 0.000 1.066 271 M CA 1.197 56.508 55.300 0.018 0.000 1.087 271 M CB 0.232 32.704 32.600 -0.214 0.000 1.406 271 M HN -0.035 nan 8.290 nan 0.000 0.459 272 D N 0.201 120.598 120.400 -0.005 0.000 2.365 272 D HA 0.325 4.964 4.640 -0.002 0.000 0.235 272 D C -2.537 173.736 176.300 -0.046 0.000 1.368 272 D CA -1.455 52.523 54.000 -0.036 0.000 1.001 272 D CB 1.920 42.716 40.800 -0.008 0.000 1.364 272 D HN -0.150 nan 8.370 nan 0.000 0.577 273 P HA 0.034 nan 4.420 nan 0.000 0.239 273 P C 1.278 178.510 177.300 -0.114 0.000 1.188 273 P CA 0.320 63.359 63.100 -0.101 0.000 0.794 273 P CB 0.360 31.976 31.700 -0.140 0.000 0.937 274 S N 0.571 116.169 115.700 -0.169 0.000 2.474 274 S HA -0.118 4.350 4.470 -0.002 0.000 0.235 274 S C 1.528 176.121 174.600 -0.012 0.000 0.997 274 S CA 0.821 58.964 58.200 -0.095 0.000 0.949 274 S CB -1.417 61.775 63.200 -0.013 0.000 0.766 274 S HN 0.322 nan 8.310 nan 0.000 0.517 275 I N -1.642 118.924 120.570 -0.006 0.000 3.891 275 I HA 0.609 4.778 4.170 -0.002 0.000 0.331 275 I C 0.636 176.754 176.117 0.000 0.000 1.406 275 I CA -0.612 60.691 61.300 0.005 0.000 1.139 275 I CB -0.050 37.957 38.000 0.011 0.000 1.056 275 I HN 0.203 nan 8.210 nan 0.000 0.399 276 G N 0.305 109.105 108.800 -0.000 0.000 2.816 276 G HA2 0.670 4.628 3.960 -0.002 0.000 0.288 276 G HA3 0.670 4.628 3.960 -0.002 0.000 0.288 276 G C -1.346 173.570 174.900 0.026 0.000 1.334 276 G CA -0.636 44.471 45.100 0.012 0.000 0.978 276 G HN -0.077 nan 8.290 nan 0.000 0.493 277 V N 1.663 121.603 119.914 0.043 0.000 2.357 277 V HA 0.264 4.383 4.120 -0.002 0.000 0.281 277 V C -0.224 175.958 176.094 0.146 0.000 1.015 277 V CA -1.236 61.113 62.300 0.082 0.000 0.827 277 V CB 1.112 32.927 31.823 -0.013 0.000 1.018 277 V HN 0.689 nan 8.190 nan 0.000 0.432 278 N N 3.394 122.223 118.700 0.215 0.000 2.423 278 N HA 0.100 4.839 4.740 -0.002 0.000 0.275 278 N C 1.185 176.903 175.510 0.347 0.000 1.283 278 N CA 0.640 53.826 53.050 0.226 0.000 0.932 278 N CB 1.779 40.360 38.487 0.157 0.000 1.185 278 N HN 0.773 nan 8.380 nan 0.000 0.483 279 A N 3.921 126.894 122.820 0.254 0.000 1.902 279 A HA -0.091 4.227 4.320 -0.002 0.000 0.217 279 A C 2.014 179.800 177.584 0.337 0.000 1.181 279 A CA 1.842 54.034 52.037 0.259 0.000 0.623 279 A CB -0.933 18.157 19.000 0.150 0.000 0.818 279 A HN 0.672 nan 8.150 nan 0.000 0.443 280 G N -0.218 108.777 108.800 0.326 0.000 2.421 280 G HA2 -0.168 3.790 3.960 -0.002 0.000 0.216 280 G HA3 -0.168 3.790 3.960 -0.002 0.000 0.216 280 G C 1.545 176.739 174.900 0.490 0.000 1.171 280 G CA 1.027 46.404 45.100 0.461 0.000 0.775 280 G HN 0.431 nan 8.290 nan 0.000 0.543 281 L N -1.138 120.304 121.223 0.365 0.000 2.093 281 L HA -0.055 4.283 4.340 -0.002 0.000 0.208 281 L C 2.690 179.772 176.870 0.353 0.000 1.085 281 L CA 0.889 55.907 54.840 0.296 0.000 0.755 281 L CB -0.438 41.730 42.059 0.182 0.000 0.904 281 L HN 0.188 nan 8.230 nan 0.000 0.435 282 Y N -0.598 119.974 120.300 0.453 0.000 2.163 282 Y HA -0.264 4.285 4.550 -0.002 0.000 0.288 282 Y C 2.364 178.545 175.900 0.468 0.000 1.136 282 Y CA 1.180 59.597 58.100 0.529 0.000 1.147 282 Y CB -0.407 38.325 38.460 0.453 0.000 0.987 282 Y HN 0.012 nan 8.280 nan 0.000 0.509 283 L N 0.114 121.682 121.223 0.575 0.000 2.051 283 L HA -0.261 4.077 4.340 -0.002 0.000 0.214 283 L C 1.966 179.041 176.870 0.341 0.000 1.076 283 L CA 1.780 56.912 54.840 0.486 0.000 0.758 283 L CB -0.919 41.448 42.059 0.513 0.000 0.890 283 L HN 0.258 nan 8.230 nan 0.000 0.433 284 L N -1.019 120.353 121.223 0.249 0.000 2.109 284 L HA -0.189 4.150 4.340 -0.002 0.000 0.207 284 L C 2.543 179.340 176.870 -0.121 0.000 1.086 284 L CA 1.246 56.078 54.840 -0.013 0.000 0.760 284 L CB -0.572 41.403 42.059 -0.140 0.000 0.910 284 L HN 0.255 nan 8.230 nan 0.000 0.437 285 K N 0.757 121.081 120.400 -0.127 0.000 2.063 285 K HA -0.258 4.060 4.320 -0.002 0.000 0.208 285 K C 1.989 178.464 176.600 -0.209 0.000 1.048 285 K CA 1.746 57.845 56.287 -0.312 0.000 0.928 285 K CB -0.571 31.609 32.500 -0.533 0.000 0.713 285 K HN 0.204 nan 8.250 nan 0.000 0.442 286 F N 0.572 120.258 119.950 -0.440 0.000 2.113 286 F HA -0.074 4.452 4.527 -0.002 0.000 0.297 286 F C 1.506 177.071 175.800 -0.391 0.000 1.103 286 F CA 1.303 58.815 58.000 -0.814 0.000 1.248 286 F CB -0.045 38.227 39.000 -1.213 0.000 0.999 286 F HN -0.032 nan 8.300 nan 0.000 0.475 287 L N 0.327 121.290 121.223 -0.434 0.000 2.191 287 L HA -0.191 4.147 4.340 -0.002 0.000 0.212 287 L C 2.758 179.372 176.870 -0.426 0.000 1.103 287 L CA 0.832 55.384 54.840 -0.481 0.000 0.769 287 L CB -1.153 40.786 42.059 -0.200 0.000 0.908 287 L HN 0.288 nan 8.230 nan 0.000 0.438 288 A N 0.128 122.743 122.820 -0.341 0.000 2.076 288 A HA -0.207 4.111 4.320 -0.002 0.000 0.220 288 A C 2.449 179.881 177.584 -0.254 0.000 1.160 288 A CA 1.847 53.729 52.037 -0.258 0.000 0.653 288 A CB -0.511 18.349 19.000 -0.234 0.000 0.801 288 A HN 0.531 nan 8.150 nan 0.000 0.455 289 S N -1.064 114.426 115.700 -0.351 0.000 2.562 289 S HA 0.292 4.761 4.470 -0.002 0.000 0.221 289 S C 0.557 174.990 174.600 -0.277 0.000 0.975 289 S CA -0.287 57.747 58.200 -0.276 0.000 0.918 289 S CB -0.493 62.554 63.200 -0.255 0.000 0.772 289 S HN 0.376 nan 8.310 nan 0.000 0.531 290 L N 1.447 122.459 121.223 -0.352 0.000 2.416 290 L HA 0.429 4.768 4.340 -0.002 0.000 0.262 290 L C -0.114 176.702 176.870 -0.090 0.000 1.093 290 L CA -0.828 53.841 54.840 -0.286 0.000 0.801 290 L CB 0.526 42.279 42.059 -0.510 0.000 1.191 290 L HN 0.091 nan 8.230 nan 0.000 0.459 291 N N 1.512 120.253 118.700 0.068 0.000 2.406 291 N HA 0.424 5.162 4.740 -0.002 0.000 0.251 291 N C -0.965 174.637 175.510 0.152 0.000 1.069 291 N CA -0.153 52.958 53.050 0.102 0.000 0.947 291 N CB 0.655 39.209 38.487 0.113 0.000 1.111 291 N HN 0.317 nan 8.380 nan 0.000 0.497 292 L N 1.132 122.398 121.223 0.072 0.000 2.303 292 L HA 0.412 4.751 4.340 -0.002 0.000 0.266 292 L C 0.142 177.050 176.870 0.063 0.000 1.011 292 L CA -1.302 53.584 54.840 0.076 0.000 0.818 292 L CB 1.243 43.314 42.059 0.019 0.000 1.326 292 L HN 0.553 nan 8.230 nan 0.000 0.435 293 D N 0.333 120.774 120.400 0.068 0.000 2.472 293 D HA -0.089 4.550 4.640 -0.002 0.000 0.237 293 D C 0.358 176.699 176.300 0.069 0.000 1.141 293 D CA -0.097 53.943 54.000 0.065 0.000 0.875 293 D CB 0.723 41.570 40.800 0.078 0.000 1.192 293 D HN 0.504 nan 8.370 nan 0.000 0.450 294 N N 2.423 121.165 118.700 0.069 0.000 2.069 294 N HA -0.243 4.496 4.740 -0.002 0.000 0.196 294 N C 1.240 176.815 175.510 0.109 0.000 1.024 294 N CA 1.723 54.821 53.050 0.081 0.000 0.869 294 N CB -0.308 38.223 38.487 0.074 0.000 1.035 294 N HN 0.537 nan 8.380 nan 0.000 0.434 295 N N 0.880 119.654 118.700 0.123 0.000 2.106 295 N HA -0.050 4.688 4.740 -0.002 0.000 0.188 295 N C 1.943 177.550 175.510 0.161 0.000 1.029 295 N CA 1.248 54.401 53.050 0.171 0.000 0.848 295 N CB -0.225 38.380 38.487 0.197 0.000 1.007 295 N HN 0.230 nan 8.380 nan 0.000 0.423 296 A N 1.154 124.010 122.820 0.059 0.000 1.892 296 A HA -0.304 4.015 4.320 -0.002 0.000 0.218 296 A C 2.137 179.734 177.584 0.022 0.000 1.188 296 A CA 1.810 53.776 52.037 -0.118 0.000 0.631 296 A CB -0.938 17.993 19.000 -0.115 0.000 0.822 296 A HN 0.439 nan 8.150 nan 0.000 0.447 297 Q N -0.438 119.390 119.800 0.046 0.000 2.077 297 Q HA -0.184 4.154 4.340 -0.002 0.000 0.206 297 Q C 2.146 178.208 176.000 0.102 0.000 0.989 297 Q CA 2.053 57.883 55.803 0.046 0.000 0.853 297 Q CB -0.398 28.368 28.738 0.047 0.000 0.907 297 Q HN 0.584 nan 8.270 nan 0.000 0.418 298 A N 0.392 123.322 122.820 0.184 0.000 1.902 298 A HA -0.170 4.148 4.320 -0.002 0.000 0.217 298 A C 1.901 179.727 177.584 0.404 0.000 1.181 298 A CA 1.247 53.460 52.037 0.293 0.000 0.623 298 A CB -1.041 18.172 19.000 0.355 0.000 0.818 298 A HN 0.652 nan 8.150 nan 0.000 0.443 299 F N 0.601 120.688 119.950 0.229 0.000 2.069 299 F HA -0.202 4.324 4.527 -0.002 0.000 0.298 299 F C 2.255 178.189 175.800 0.223 0.000 1.113 299 F CA 2.116 60.282 58.000 0.277 0.000 1.214 299 F CB -0.179 38.791 39.000 -0.049 0.000 0.978 299 F HN 0.052 nan 8.300 nan 0.000 0.474 300 V N 0.821 120.682 119.914 -0.089 0.000 2.287 300 V HA -0.358 3.761 4.120 -0.002 0.000 0.248 300 V C 2.752 178.743 176.094 -0.171 0.000 1.053 300 V CA 1.883 64.043 62.300 -0.233 0.000 1.027 300 V CB -1.578 30.146 31.823 -0.165 0.000 0.646 300 V HN 0.541 nan 8.190 nan 0.000 0.447 301 A N -0.512 122.261 122.820 -0.078 0.000 1.892 301 A HA -0.303 4.016 4.320 -0.002 0.000 0.218 301 A C 2.134 179.620 177.584 -0.163 0.000 1.188 301 A CA 2.362 54.334 52.037 -0.109 0.000 0.631 301 A CB -0.868 18.103 19.000 -0.047 0.000 0.822 301 A HN 0.525 nan 8.150 nan 0.000 0.447 302 F N 0.728 120.537 119.950 -0.234 0.000 2.065 302 F HA -0.238 4.288 4.527 -0.002 0.000 0.298 302 F C 2.839 178.428 175.800 -0.351 0.000 1.112 302 F CA 2.166 59.964 58.000 -0.337 0.000 1.212 302 F CB -0.458 38.244 39.000 -0.496 0.000 0.975 302 F HN 0.259 nan 8.300 nan 0.000 0.476 303 S N 0.466 116.056 115.700 -0.182 0.000 2.369 303 S HA -0.284 4.184 4.470 -0.002 0.000 0.225 303 S C 1.988 176.434 174.600 -0.257 0.000 1.043 303 S CA 1.986 59.965 58.200 -0.368 0.000 1.074 303 S CB -0.672 62.309 63.200 -0.366 0.000 0.962 303 S HN 0.540 nan 8.310 nan 0.000 0.433 304 N N 0.883 119.436 118.700 -0.245 0.000 2.205 304 N HA -0.123 4.616 4.740 -0.002 0.000 0.186 304 N C 1.949 177.314 175.510 -0.243 0.000 1.015 304 N CA 1.036 53.953 53.050 -0.223 0.000 0.862 304 N CB -0.459 37.868 38.487 -0.267 0.000 0.986 304 N HN 0.556 nan 8.380 nan 0.000 0.429 305 R N -0.425 119.844 120.500 -0.385 0.000 2.075 305 R HA -0.069 4.270 4.340 -0.002 0.000 0.226 305 R C 1.136 177.036 176.300 -0.666 0.000 1.114 305 R CA 1.205 56.955 56.100 -0.582 0.000 0.972 305 R CB 0.030 29.814 30.300 -0.860 0.000 0.869 305 R HN 0.188 nan 8.270 nan 0.000 0.437 306 Y N -1.239 118.794 120.300 -0.445 0.000 2.607 306 Y HA 0.135 4.684 4.550 -0.002 0.000 0.276 306 Y C 1.676 177.447 175.900 -0.216 0.000 1.117 306 Y CA -0.087 57.815 58.100 -0.330 0.000 1.273 306 Y CB 0.410 38.600 38.460 -0.451 0.000 1.282 306 Y HN -0.032 nan 8.280 nan 0.000 0.514 307 L N -1.242 119.922 121.223 -0.098 0.000 2.221 307 L HA 0.067 4.406 4.340 -0.002 0.000 0.202 307 L C 0.418 177.244 176.870 -0.073 0.000 1.074 307 L CA 0.515 55.296 54.840 -0.098 0.000 0.795 307 L CB -1.286 40.652 42.059 -0.202 0.000 0.960 307 L HN 0.075 nan 8.230 nan 0.000 0.458 308 F N 2.796 122.629 119.950 -0.196 0.000 2.578 308 F HA 0.025 4.550 4.527 -0.002 0.000 0.376 308 F C 1.475 177.178 175.800 -0.161 0.000 1.085 308 F CA 0.288 58.169 58.000 -0.197 0.000 1.260 308 F CB -0.223 38.647 39.000 -0.216 0.000 1.095 308 F HN 0.421 nan 8.300 nan 0.000 0.573 309 N N 4.003 122.142 118.700 -0.936 0.000 2.705 309 N HA -0.271 4.468 4.740 -0.002 0.000 0.255 309 N C -0.898 174.455 175.510 -0.262 0.000 1.008 309 N CA 0.642 53.307 53.050 -0.642 0.000 0.742 309 N CB -0.869 37.218 38.487 -0.667 0.000 0.906 309 N HN 0.541 nan 8.380 nan 0.000 0.541 310 S N 0.361 115.935 115.700 -0.210 0.000 2.407 310 S HA 0.176 4.645 4.470 -0.002 0.000 0.166 310 S C 0.448 174.959 174.600 -0.148 0.000 1.445 310 S CA -0.705 57.430 58.200 -0.108 0.000 1.260 310 S CB 0.502 63.663 63.200 -0.065 0.000 1.401 310 S HN 0.347 nan 8.310 nan 0.000 0.379 311 D N 1.179 121.429 120.400 -0.250 0.000 2.144 311 D HA -0.034 4.605 4.640 -0.002 0.000 0.199 311 D C 0.404 176.323 176.300 -0.634 0.000 0.984 311 D CA 1.311 54.994 54.000 -0.528 0.000 0.834 311 D CB 0.012 40.313 40.800 -0.831 0.000 0.955 311 D HN 0.631 nan 8.370 nan 0.000 0.465 312 F N -0.173 119.762 119.950 -0.025 0.000 2.916 312 F HA 0.368 4.894 4.527 -0.002 0.000 0.294 312 F C 1.586 177.379 175.800 -0.012 0.000 1.189 312 F CA -0.412 57.579 58.000 -0.014 0.000 1.369 312 F CB 0.281 39.281 39.000 -0.001 0.000 0.961 312 F HN -0.115 nan 8.300 nan 0.000 0.508 313 G N 0.668 109.500 108.800 0.053 0.000 2.258 313 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.274 313 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.274 313 G C 1.314 176.260 174.900 0.077 0.000 1.021 313 G CA 0.843 45.966 45.100 0.039 0.000 0.798 313 G HN 0.505 nan 8.290 nan 0.000 0.507 314 E N 0.516 120.773 120.200 0.095 0.000 2.028 314 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 314 E C 1.907 178.551 176.600 0.074 0.000 0.988 314 E CA 1.273 57.729 56.400 0.093 0.000 0.799 314 E CB -0.465 29.291 29.700 0.092 0.000 0.755 314 E HN 0.562 nan 8.360 nan 0.000 0.447 315 K N 0.102 120.531 120.400 0.048 0.000 2.574 315 K HA 0.072 4.391 4.320 -0.002 0.000 0.193 315 K C 1.604 178.305 176.600 0.168 0.000 1.035 315 K CA 0.624 56.934 56.287 0.040 0.000 0.982 315 K CB -0.138 32.341 32.500 -0.036 0.000 0.795 315 K HN 0.200 nan 8.250 nan 0.000 0.491 316 M N -0.438 119.253 119.600 0.151 0.000 2.404 316 M HA 0.139 4.618 4.480 -0.002 0.000 0.271 316 M C 0.507 176.912 176.300 0.175 0.000 1.128 316 M CA -0.022 55.373 55.300 0.160 0.000 0.982 316 M CB 1.076 33.541 32.600 -0.225 0.000 1.445 316 M HN 0.277 nan 8.290 nan 0.000 0.495 317 G N 1.646 110.549 108.800 0.172 0.000 2.249 317 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.273 317 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.273 317 G C 0.326 175.337 174.900 0.185 0.000 1.036 317 G CA 0.408 45.608 45.100 0.168 0.000 0.824 317 G HN 0.562 nan 8.290 nan 0.000 0.504 318 M N -0.979 118.732 119.600 0.185 0.000 2.416 318 M HA 0.221 4.700 4.480 -0.002 0.000 0.337 318 M C 0.896 177.336 176.300 0.233 0.000 1.074 318 M CA -0.293 55.173 55.300 0.277 0.000 0.968 318 M CB 0.737 33.476 32.600 0.233 0.000 1.472 318 M HN 0.183 nan 8.290 nan 0.000 0.539 319 K N 1.972 122.495 120.400 0.205 0.000 2.402 319 K HA 0.117 4.436 4.320 -0.002 0.000 0.279 319 K C -1.370 175.406 176.600 0.293 0.000 1.082 319 K CA 0.588 56.992 56.287 0.195 0.000 1.080 319 K CB 0.299 32.881 32.500 0.138 0.000 0.899 319 K HN 0.131 nan 8.250 nan 0.000 0.469 320 F N 4.352 124.355 119.950 0.088 0.000 2.619 320 F HA 0.380 4.905 4.527 -0.002 0.000 0.308 320 F C -1.353 174.530 175.800 0.140 0.000 1.097 320 F CA -0.725 57.363 58.000 0.147 0.000 0.953 320 F CB 1.614 40.775 39.000 0.268 0.000 1.287 320 F HN 0.635 nan 8.300 nan 0.000 0.446 321 H N 2.279 120.980 119.070 -0.617 0.000 3.046 321 H HA 0.562 5.116 4.556 -0.002 0.000 0.361 321 H C -1.941 173.138 175.328 -0.415 0.000 1.235 321 H CA -0.314 55.525 56.048 -0.348 0.000 1.146 321 H CB 2.447 32.066 29.762 -0.237 0.000 1.859 321 H HN 0.714 nan 8.280 nan 0.000 0.548 322 T N 2.504 116.629 114.554 -0.714 0.000 2.923 322 T HA 0.152 4.501 4.350 -0.002 0.000 0.311 322 T C 0.197 174.686 174.700 -0.351 0.000 1.183 322 T CA -0.601 61.350 62.100 -0.248 0.000 1.020 322 T CB 1.536 70.346 68.868 -0.098 0.000 1.165 322 T HN 0.577 nan 8.240 nan 0.000 0.482 323 D N 1.079 121.502 120.400 0.038 0.000 2.347 323 D HA 0.039 4.678 4.640 -0.002 0.000 0.213 323 D C 1.584 177.908 176.300 0.041 0.000 0.985 323 D CA 0.700 54.776 54.000 0.126 0.000 0.879 323 D CB 0.685 41.559 40.800 0.123 0.000 0.919 323 D HN 0.179 nan 8.370 nan 0.000 0.526 324 V N -0.046 119.874 119.914 0.011 0.000 2.806 324 V HA 0.103 4.221 4.120 -0.002 0.000 0.239 324 V C 1.904 178.031 176.094 0.056 0.000 1.113 324 V CA 0.440 62.779 62.300 0.066 0.000 1.137 324 V CB 0.387 32.251 31.823 0.068 0.000 0.865 324 V HN 0.027 nan 8.190 nan 0.000 0.482 325 M N -0.823 118.779 119.600 0.004 0.000 2.306 325 M HA 0.485 4.963 4.480 -0.002 0.000 0.292 325 M C 0.905 177.168 176.300 -0.061 0.000 1.018 325 M CA 0.766 56.069 55.300 0.005 0.000 1.007 325 M CB 1.456 34.086 32.600 0.049 0.000 1.510 325 M HN 0.566 nan 8.290 nan 0.000 0.537 326 G N 1.176 109.852 108.800 -0.208 0.000 2.508 326 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.220 326 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.220 326 G C -1.269 173.452 174.900 -0.298 0.000 1.287 326 G CA -0.677 44.236 45.100 -0.312 0.000 0.916 326 G HN 0.392 nan 8.290 nan 0.000 0.574 327 D N -0.802 119.539 120.400 -0.098 0.000 2.294 327 D HA 0.508 5.146 4.640 -0.002 0.000 0.250 327 D C 0.454 176.815 176.300 0.100 0.000 1.058 327 D CA -0.320 53.703 54.000 0.038 0.000 0.950 327 D CB 1.811 42.675 40.800 0.108 0.000 1.158 327 D HN 0.378 nan 8.370 nan 0.000 0.453 328 V N 1.325 121.306 119.914 0.112 0.000 2.530 328 V HA 0.338 4.457 4.120 -0.002 0.000 0.282 328 V C 0.358 176.520 176.094 0.113 0.000 1.048 328 V CA 0.008 62.318 62.300 0.016 0.000 0.997 328 V CB 0.864 32.559 31.823 -0.214 0.000 0.987 328 V HN 0.758 nan 8.190 nan 0.000 0.477 329 T N 0.856 115.439 114.554 0.049 0.000 2.841 329 T HA 0.701 5.050 4.350 -0.002 0.000 0.283 329 T C -0.413 174.254 174.700 -0.054 0.000 1.000 329 T CA -0.665 61.429 62.100 -0.009 0.000 0.977 329 T CB 1.720 70.569 68.868 -0.032 0.000 0.979 329 T HN 0.729 nan 8.240 nan 0.000 0.446 330 T N 0.648 115.139 114.554 -0.104 0.000 2.812 330 T HA 0.526 4.874 4.350 -0.002 0.000 0.282 330 T C -0.693 173.949 174.700 -0.097 0.000 0.990 330 T CA -0.908 61.149 62.100 -0.071 0.000 0.960 330 T CB 1.100 69.942 68.868 -0.042 0.000 0.948 330 T HN 0.816 nan 8.240 nan 0.000 0.438 331 N N 2.610 121.272 118.700 -0.062 0.000 2.314 331 N HA 0.482 5.221 4.740 -0.002 0.000 0.304 331 N C -1.350 174.165 175.510 0.008 0.000 1.073 331 N CA -0.835 52.194 53.050 -0.034 0.000 0.822 331 N CB 1.355 39.838 38.487 -0.007 0.000 1.280 331 N HN 0.462 nan 8.380 nan 0.000 0.489 332 I N 3.081 123.673 120.570 0.037 0.000 2.412 332 I HA 0.278 4.447 4.170 -0.002 0.000 0.279 332 I C 1.275 177.468 176.117 0.127 0.000 1.063 332 I CA -0.205 61.154 61.300 0.099 0.000 1.193 332 I CB 1.318 39.383 38.000 0.109 0.000 1.370 332 I HN 0.786 nan 8.210 nan 0.000 0.479 333 G N 4.387 113.261 108.800 0.122 0.000 2.683 333 G HA2 0.219 4.177 3.960 -0.002 0.000 0.213 333 G HA3 0.219 4.177 3.960 -0.002 0.000 0.213 333 G C 0.371 175.293 174.900 0.036 0.000 1.142 333 G CA 0.309 45.455 45.100 0.076 0.000 0.793 333 G HN 0.325 nan 8.290 nan 0.000 0.534 334 V N 1.166 121.117 119.914 0.062 0.000 2.569 334 V HA 0.516 4.635 4.120 -0.002 0.000 0.301 334 V C -1.004 175.215 176.094 0.209 0.000 1.044 334 V CA -0.644 61.683 62.300 0.045 0.000 0.874 334 V CB 1.939 33.667 31.823 -0.158 0.000 1.002 334 V HN 0.121 nan 8.190 nan 0.000 0.424 335 I N 4.467 125.204 120.570 0.278 0.000 2.512 335 I HA 0.638 4.806 4.170 -0.002 0.000 0.287 335 I C -0.317 176.059 176.117 0.432 0.000 1.069 335 I CA -0.291 61.270 61.300 0.435 0.000 1.056 335 I CB 2.510 40.915 38.000 0.675 0.000 1.229 335 I HN 0.756 nan 8.210 nan 0.000 0.429 336 T N 2.153 116.884 114.554 0.296 0.000 2.903 336 T HA 0.716 5.065 4.350 -0.002 0.000 0.299 336 T C -1.280 173.453 174.700 0.055 0.000 1.093 336 T CA -0.924 61.309 62.100 0.221 0.000 1.002 336 T CB 2.456 71.367 68.868 0.073 0.000 1.127 336 T HN 0.518 nan 8.240 nan 0.000 0.488 337 Y N 1.544 121.780 120.300 -0.106 0.000 2.480 337 Y HA 0.515 5.064 4.550 -0.002 0.000 0.329 337 Y C -2.019 173.783 175.900 -0.164 0.000 1.127 337 Y CA -0.638 57.239 58.100 -0.371 0.000 1.037 337 Y CB 1.641 39.594 38.460 -0.844 0.000 1.320 337 Y HN 1.171 nan 8.280 nan 0.000 0.446 338 D N 1.674 121.542 120.400 -0.886 0.000 2.664 338 D HA 0.263 4.902 4.640 -0.002 0.000 0.292 338 D C -0.303 175.542 176.300 -0.758 0.000 1.214 338 D CA -0.690 52.966 54.000 -0.574 0.000 0.932 338 D CB 0.731 41.370 40.800 -0.269 0.000 1.420 338 D HN 0.392 nan 8.370 nan 0.000 0.471 339 N N -0.629 117.874 118.700 -0.328 0.000 2.149 339 N HA -0.147 4.592 4.740 -0.002 0.000 0.188 339 N C 0.801 176.176 175.510 -0.224 0.000 1.019 339 N CA 1.321 54.246 53.050 -0.210 0.000 0.857 339 N CB 0.119 38.555 38.487 -0.084 0.000 0.997 339 N HN 0.451 nan 8.380 nan 0.000 0.426 340 E N -0.127 119.937 120.200 -0.226 0.000 2.057 340 E HA 0.114 4.462 4.350 -0.002 0.000 0.190 340 E C 1.364 177.840 176.600 -0.207 0.000 0.969 340 E CA 0.665 56.961 56.400 -0.173 0.000 0.812 340 E CB 0.036 29.659 29.700 -0.128 0.000 0.777 340 E HN 0.179 nan 8.360 nan 0.000 0.455 341 N N -0.565 117.975 118.700 -0.266 0.000 2.397 341 N HA 0.231 4.969 4.740 -0.002 0.000 0.190 341 N C -0.003 175.307 175.510 -0.334 0.000 1.099 341 N CA 0.436 53.337 53.050 -0.248 0.000 0.876 341 N CB 0.504 38.879 38.487 -0.187 0.000 1.143 341 N HN 0.080 nan 8.380 nan 0.000 0.468 342 A N 0.280 122.777 122.820 -0.537 0.000 2.475 342 A HA 0.517 4.836 4.320 -0.002 0.000 0.239 342 A C 0.880 178.201 177.584 -0.439 0.000 1.087 342 A CA 0.582 52.245 52.037 -0.625 0.000 0.779 342 A CB -0.188 18.107 19.000 -1.176 0.000 1.036 342 A HN 0.242 nan 8.150 nan 0.000 0.506 343 G N -1.616 106.984 108.800 -0.334 0.000 3.209 343 G HA2 0.612 4.571 3.960 -0.002 0.000 0.236 343 G HA3 0.612 4.571 3.960 -0.002 0.000 0.236 343 G C -1.346 173.367 174.900 -0.313 0.000 1.329 343 G CA -0.407 44.414 45.100 -0.464 0.000 1.015 343 G HN 1.269 nan 8.290 nan 0.000 0.571 344 L N -0.777 120.257 121.223 -0.314 0.000 2.611 344 L HA 0.654 4.993 4.340 -0.002 0.000 0.260 344 L C -2.108 174.608 176.870 -0.257 0.000 0.924 344 L CA -1.278 53.438 54.840 -0.207 0.000 0.901 344 L CB 1.358 43.373 42.059 -0.073 0.000 1.369 344 L HN 0.390 nan 8.230 nan 0.000 0.415 345 F N 3.043 123.175 119.950 0.304 0.000 2.449 345 F HA 0.736 5.262 4.527 -0.002 0.000 0.342 345 F C 1.041 176.980 175.800 0.232 0.000 1.127 345 F CA -0.755 57.409 58.000 0.273 0.000 0.975 345 F CB 2.209 41.378 39.000 0.281 0.000 1.146 345 F HN 0.600 nan 8.300 nan 0.000 0.444 346 G N 4.136 113.149 108.800 0.354 0.000 2.319 346 G HA2 0.623 4.582 3.960 -0.002 0.000 0.308 346 G HA3 0.623 4.582 3.960 -0.002 0.000 0.308 346 G C -0.941 174.152 174.900 0.322 0.000 1.117 346 G CA -0.326 45.007 45.100 0.389 0.000 0.903 346 G HN 0.548 nan 8.290 nan 0.000 0.436 347 I N 1.948 122.560 120.570 0.070 0.000 2.436 347 I HA 0.217 4.386 4.170 -0.002 0.000 0.289 347 I C -0.474 175.452 176.117 -0.319 0.000 1.010 347 I CA -0.874 60.306 61.300 -0.200 0.000 1.098 347 I CB 2.346 40.039 38.000 -0.512 0.000 1.266 347 I HN 0.374 nan 8.210 nan 0.000 0.434 348 N N 7.314 125.948 118.700 -0.111 0.000 2.527 348 N HA 0.370 5.108 4.740 -0.002 0.000 0.236 348 N C -1.379 174.081 175.510 -0.084 0.000 0.999 348 N CA -0.279 52.706 53.050 -0.108 0.000 0.935 348 N CB 0.706 39.199 38.487 0.011 0.000 1.132 348 N HN 0.554 nan 8.380 nan 0.000 0.511 349 L N 3.840 125.027 121.223 -0.060 0.000 2.282 349 L HA 0.601 4.940 4.340 -0.002 0.000 0.288 349 L C -0.509 176.387 176.870 0.044 0.000 1.033 349 L CA -0.729 54.145 54.840 0.057 0.000 0.807 349 L CB 0.547 42.772 42.059 0.278 0.000 1.209 349 L HN 0.452 nan 8.230 nan 0.000 0.423 350 R N 4.622 125.129 120.500 0.012 0.000 2.803 350 R HA 0.611 4.950 4.340 -0.002 0.000 0.276 350 R C -1.732 174.566 176.300 -0.003 0.000 0.978 350 R CA -0.786 55.274 56.100 -0.066 0.000 0.939 350 R CB 2.034 32.273 30.300 -0.102 0.000 1.179 350 R HN 0.657 nan 8.270 nan 0.000 0.472 351 Y N -1.689 118.569 120.300 -0.070 0.000 2.581 351 Y HA 0.583 5.131 4.550 -0.002 0.000 0.337 351 Y C -3.129 172.787 175.900 0.028 0.000 1.108 351 Y CA -3.008 55.045 58.100 -0.079 0.000 1.033 351 Y CB 1.505 39.897 38.460 -0.113 0.000 1.318 351 Y HN 0.393 nan 8.280 nan 0.000 0.459 352 P HA 0.130 nan 4.420 nan 0.000 0.281 352 P C -0.731 176.792 177.300 0.371 0.000 1.249 352 P CA -0.350 62.891 63.100 0.234 0.000 0.810 352 P CB 1.504 33.338 31.700 0.224 0.000 1.008 353 E N 0.699 121.038 120.200 0.232 0.000 2.585 353 E HA 0.245 4.594 4.350 -0.002 0.000 0.252 353 E C 1.252 177.995 176.600 0.239 0.000 0.981 353 E CA 1.980 58.509 56.400 0.214 0.000 0.943 353 E CB -0.847 28.907 29.700 0.090 0.000 0.923 353 E HN 0.766 nan 8.360 nan 0.000 0.486 354 G N 4.010 112.930 108.800 0.200 0.000 2.481 354 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.200 354 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.200 354 G C -0.020 174.825 174.900 -0.092 0.000 1.012 354 G CA -0.276 44.917 45.100 0.155 0.000 0.676 354 G HN 0.538 nan 8.290 nan 0.000 0.488 355 F N 3.381 123.102 119.950 -0.381 0.000 2.538 355 F HA 0.520 5.046 4.527 -0.002 0.000 0.371 355 F C 0.662 176.154 175.800 -0.514 0.000 1.087 355 F CA -0.087 57.416 58.000 -0.829 0.000 1.250 355 F CB 0.625 39.275 39.000 -0.582 0.000 1.110 355 F HN 0.176 nan 8.300 nan 0.000 0.570 356 E N 7.735 127.274 120.200 -1.101 0.000 1.932 356 E HA 0.014 4.363 4.350 -0.002 0.000 0.259 356 E C 0.564 176.618 176.600 -0.910 0.000 1.099 356 E CA -0.228 55.721 56.400 -0.750 0.000 0.970 356 E CB 0.087 29.484 29.700 -0.505 0.000 1.143 356 E HN 0.763 nan 8.360 nan 0.000 0.441 357 F N 4.191 123.624 119.950 -0.862 0.000 2.027 357 F HA -0.328 4.197 4.527 -0.002 0.000 0.297 357 F C 2.205 177.796 175.800 -0.348 0.000 1.129 357 F CA 2.194 59.856 58.000 -0.565 0.000 1.195 357 F CB 0.133 38.869 39.000 -0.440 0.000 0.960 357 F HN 0.366 nan 8.300 nan 0.000 0.485 358 E N 1.059 121.048 120.200 -0.351 0.000 2.038 358 E HA -0.259 4.090 4.350 -0.002 0.000 0.195 358 E C 2.330 178.713 176.600 -0.362 0.000 1.000 358 E CA 2.025 58.201 56.400 -0.372 0.000 0.803 358 E CB -1.516 28.099 29.700 -0.141 0.000 0.750 358 E HN 0.494 nan 8.360 nan 0.000 0.448 359 K N 1.822 122.033 120.400 -0.315 0.000 2.020 359 K HA -0.031 4.288 4.320 -0.002 0.000 0.212 359 K C 2.464 178.890 176.600 -0.289 0.000 1.050 359 K CA 2.324 58.451 56.287 -0.267 0.000 0.929 359 K CB -1.345 31.000 32.500 -0.259 0.000 0.714 359 K HN 0.355 nan 8.250 nan 0.000 0.443 360 A N 0.121 122.696 122.820 -0.410 0.000 1.865 360 A HA -0.076 4.242 4.320 -0.002 0.000 0.217 360 A C 2.478 179.909 177.584 -0.256 0.000 1.191 360 A CA 2.533 54.380 52.037 -0.317 0.000 0.623 360 A CB -0.448 18.307 19.000 -0.408 0.000 0.826 360 A HN 0.557 nan 8.150 nan 0.000 0.444 361 M N -0.117 119.201 119.600 -0.469 0.000 2.149 361 M HA -0.136 4.343 4.480 -0.002 0.000 0.261 361 M C 1.485 177.623 176.300 -0.270 0.000 1.064 361 M CA 2.141 57.135 55.300 -0.510 0.000 1.102 361 M CB -0.792 31.199 32.600 -1.014 0.000 1.369 361 M HN 0.544 nan 8.290 nan 0.000 0.408 362 D N -1.203 119.049 120.400 -0.246 0.000 2.149 362 D HA -0.140 4.499 4.640 -0.002 0.000 0.201 362 D C 2.129 178.380 176.300 -0.082 0.000 0.972 362 D CA 0.985 54.896 54.000 -0.148 0.000 0.835 362 D CB -0.037 40.679 40.800 -0.141 0.000 0.966 362 D HN 0.336 nan 8.370 nan 0.000 0.476 363 R N -0.464 119.996 120.500 -0.066 0.000 2.070 363 R HA -0.185 4.154 4.340 -0.002 0.000 0.233 363 R C 2.092 178.414 176.300 0.037 0.000 1.137 363 R CA 1.247 57.339 56.100 -0.013 0.000 0.945 363 R CB -0.685 29.614 30.300 -0.001 0.000 0.845 363 R HN 0.253 nan 8.270 nan 0.000 0.430 364 F N 1.406 121.302 119.950 -0.091 0.000 2.202 364 F HA -0.117 4.409 4.527 -0.002 0.000 0.301 364 F C 2.141 177.901 175.800 -0.068 0.000 1.082 364 F CA 1.411 59.365 58.000 -0.076 0.000 1.313 364 F CB -0.394 38.541 39.000 -0.110 0.000 1.024 364 F HN 0.200 nan 8.300 nan 0.000 0.495 365 A N 0.228 123.021 122.820 -0.044 0.000 1.933 365 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 365 A C 2.106 179.631 177.584 -0.099 0.000 1.175 365 A CA 1.844 53.829 52.037 -0.086 0.000 0.628 365 A CB -0.731 18.235 19.000 -0.056 0.000 0.814 365 A HN 0.503 nan 8.150 nan 0.000 0.444 366 N N -0.516 118.135 118.700 -0.081 0.000 2.207 366 N HA -0.119 4.620 4.740 -0.002 0.000 0.182 366 N C 1.721 177.184 175.510 -0.077 0.000 1.020 366 N CA 1.257 54.269 53.050 -0.063 0.000 0.858 366 N CB -0.370 38.090 38.487 -0.044 0.000 0.991 366 N HN 0.741 nan 8.380 nan 0.000 0.427 367 E N 0.511 120.652 120.200 -0.099 0.000 2.130 367 E HA -0.154 4.195 4.350 -0.002 0.000 0.196 367 E C 1.239 177.794 176.600 -0.075 0.000 0.998 367 E CA 0.943 57.299 56.400 -0.074 0.000 0.806 367 E CB 0.100 29.763 29.700 -0.063 0.000 0.738 367 E HN 0.084 nan 8.360 nan 0.000 0.459 368 I N 1.016 121.470 120.570 -0.192 0.000 3.226 368 I HA -0.098 4.070 4.170 -0.002 0.000 0.277 368 I C 2.147 178.339 176.117 0.125 0.000 1.243 368 I CA 0.766 62.039 61.300 -0.043 0.000 1.459 368 I CB -0.501 37.337 38.000 -0.271 0.000 1.093 368 I HN 0.168 nan 8.210 nan 0.000 0.453 369 Q N 0.624 120.435 119.800 0.020 0.000 2.062 369 Q HA -0.308 4.030 4.340 -0.002 0.000 0.209 369 Q C 2.130 178.143 176.000 0.022 0.000 0.996 369 Q CA 2.472 58.295 55.803 0.032 0.000 0.859 369 Q CB -0.118 28.611 28.738 -0.014 0.000 0.920 369 Q HN 0.701 nan 8.270 nan 0.000 0.415 370 Q N -1.176 118.558 119.800 -0.110 0.000 2.297 370 Q HA -0.203 4.136 4.340 -0.002 0.000 0.208 370 Q C 0.786 176.661 176.000 -0.209 0.000 0.981 370 Q CA 1.658 57.323 55.803 -0.231 0.000 0.876 370 Q CB -0.366 28.116 28.738 -0.427 0.000 0.921 370 Q HN 0.562 nan 8.270 nan 0.000 0.446 371 Y N 0.383 120.809 120.300 0.209 0.000 2.461 371 Y HA 0.330 4.879 4.550 -0.002 0.000 0.277 371 Y C 1.264 177.445 175.900 0.469 0.000 1.182 371 Y CA 0.015 58.313 58.100 0.331 0.000 1.276 371 Y CB 0.654 39.347 38.460 0.388 0.000 1.087 371 Y HN 0.292 nan 8.280 nan 0.000 0.519 372 G N 0.351 109.387 108.800 0.393 0.000 2.225 372 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.264 372 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.264 372 G C -0.443 174.553 174.900 0.161 0.000 1.060 372 G CA -0.183 45.057 45.100 0.233 0.000 0.833 372 G HN 0.329 nan 8.290 nan 0.000 0.498 373 F N -0.318 119.690 119.950 0.097 0.000 2.611 373 F HA 0.726 5.252 4.527 -0.002 0.000 0.324 373 F C 0.380 176.193 175.800 0.023 0.000 1.061 373 F CA -0.447 57.566 58.000 0.021 0.000 0.954 373 F CB 1.914 40.868 39.000 -0.078 0.000 1.301 373 F HN 0.364 nan 8.300 nan 0.000 0.482 374 E N -0.215 120.093 120.200 0.181 0.000 2.392 374 E HA 0.605 4.954 4.350 -0.002 0.000 0.279 374 E C -2.142 174.553 176.600 0.158 0.000 0.964 374 E CA -0.992 55.481 56.400 0.122 0.000 0.777 374 E CB 2.184 31.918 29.700 0.057 0.000 1.249 374 E HN 0.282 nan 8.360 nan 0.000 0.449 375 V N 1.820 121.808 119.914 0.123 0.000 2.607 375 V HA 0.316 4.435 4.120 -0.002 0.000 0.289 375 V C -0.221 175.949 176.094 0.127 0.000 1.053 375 V CA -0.380 62.004 62.300 0.139 0.000 0.996 375 V CB 1.137 32.965 31.823 0.009 0.000 0.995 375 V HN 0.605 nan 8.190 nan 0.000 0.476 376 K N 5.244 125.764 120.400 0.200 0.000 2.621 376 K HA 0.479 4.798 4.320 -0.002 0.000 0.233 376 K C -1.059 175.676 176.600 0.225 0.000 0.972 376 K CA -0.445 55.945 56.287 0.171 0.000 0.988 376 K CB 1.312 33.906 32.500 0.157 0.000 1.187 376 K HN 0.526 nan 8.250 nan 0.000 0.471 377 L N 1.710 123.041 121.223 0.179 0.000 2.456 377 L HA 0.208 4.547 4.340 -0.002 0.000 0.272 377 L C 1.122 178.096 176.870 0.173 0.000 1.189 377 L CA -0.038 54.937 54.840 0.225 0.000 0.846 377 L CB 0.349 42.515 42.059 0.179 0.000 1.111 377 L HN 0.667 nan 8.230 nan 0.000 0.475 378 G N 0.855 109.748 108.800 0.155 0.000 2.857 378 G HA2 0.558 4.517 3.960 -0.002 0.000 0.217 378 G HA3 0.558 4.517 3.960 -0.002 0.000 0.217 378 G C -0.338 174.580 174.900 0.030 0.000 1.357 378 G CA -0.315 44.817 45.100 0.053 0.000 1.033 378 G HN 0.640 nan 8.290 nan 0.000 0.571 379 K N -1.209 119.173 120.400 -0.030 0.000 2.518 379 K HA 0.461 4.780 4.320 -0.002 0.000 0.276 379 K C -0.425 176.127 176.600 -0.080 0.000 0.974 379 K CA 0.148 56.402 56.287 -0.055 0.000 0.986 379 K CB 0.378 32.813 32.500 -0.107 0.000 0.901 379 K HN 0.861 nan 8.250 nan 0.000 0.497 380 V N 4.270 124.139 119.914 -0.074 0.000 2.445 380 V HA 0.233 4.352 4.120 -0.002 0.000 0.283 380 V C -0.621 175.405 176.094 -0.114 0.000 1.014 380 V CA -0.706 61.522 62.300 -0.120 0.000 0.852 380 V CB 1.093 32.876 31.823 -0.066 0.000 1.021 380 V HN 0.950 nan 8.190 nan 0.000 0.435 381 Q N 4.988 124.684 119.800 -0.173 0.000 2.348 381 Q HA 0.602 4.941 4.340 -0.002 0.000 0.265 381 Q C -2.874 173.046 176.000 -0.134 0.000 0.998 381 Q CA -2.081 53.634 55.803 -0.146 0.000 0.831 381 Q CB 2.024 30.628 28.738 -0.224 0.000 1.251 381 Q HN 0.340 nan 8.270 nan 0.000 0.456 382 P HA 0.098 nan 4.420 nan 0.000 0.270 382 P C -2.399 174.884 177.300 -0.028 0.000 1.223 382 P CA -0.951 62.152 63.100 0.006 0.000 0.785 382 P CB -0.301 31.443 31.700 0.073 0.000 0.923 383 P HA 0.001 nan 4.420 nan 0.000 0.266 383 P C -0.837 176.529 177.300 0.110 0.000 1.193 383 P CA 0.634 63.726 63.100 -0.013 0.000 0.770 383 P CB 0.118 31.837 31.700 0.032 0.000 0.836 384 H N 1.357 120.447 119.070 0.034 0.000 2.589 384 H HA 0.536 5.090 4.556 -0.002 0.000 0.335 384 H C -1.846 173.561 175.328 0.132 0.000 1.019 384 H CA -0.656 55.438 56.048 0.077 0.000 1.213 384 H CB 0.463 30.253 29.762 0.046 0.000 1.472 384 H HN 0.312 nan 8.280 nan 0.000 0.508 385 Y N 4.787 124.809 120.300 -0.464 0.000 2.406 385 Y HA 0.553 5.102 4.550 -0.002 0.000 0.340 385 Y C -1.697 174.037 175.900 -0.276 0.000 0.975 385 Y CA -0.753 57.195 58.100 -0.254 0.000 1.056 385 Y CB 1.481 39.889 38.460 -0.086 0.000 1.210 385 Y HN 0.530 nan 8.280 nan 0.000 0.448 386 V N 5.462 125.059 119.914 -0.528 0.000 2.638 386 V HA 0.166 4.284 4.120 -0.002 0.000 0.306 386 V C -0.609 175.302 176.094 -0.305 0.000 1.052 386 V CA -1.272 60.880 62.300 -0.246 0.000 0.885 386 V CB 1.834 33.619 31.823 -0.064 0.000 0.999 386 V HN 0.777 nan 8.190 nan 0.000 0.424 387 D N 4.599 124.940 120.400 -0.098 0.000 2.502 387 D HA -0.034 4.605 4.640 -0.002 0.000 0.249 387 D C 1.411 177.599 176.300 -0.185 0.000 1.188 387 D CA 0.083 54.051 54.000 -0.053 0.000 0.890 387 D CB 0.963 41.794 40.800 0.052 0.000 1.140 387 D HN 0.764 nan 8.370 nan 0.000 0.505 388 K N 3.353 123.510 120.400 -0.405 0.000 2.242 388 K HA -0.233 4.085 4.320 -0.002 0.000 0.206 388 K C 0.916 177.366 176.600 -0.249 0.000 1.045 388 K CA 1.205 57.156 56.287 -0.560 0.000 0.930 388 K CB -0.006 31.984 32.500 -0.850 0.000 0.726 388 K HN 0.305 nan 8.250 nan 0.000 0.462 389 N N 1.033 119.649 118.700 -0.141 0.000 2.325 389 N HA -0.055 4.684 4.740 -0.002 0.000 0.182 389 N C -0.165 175.321 175.510 -0.040 0.000 1.088 389 N CA 0.143 53.147 53.050 -0.075 0.000 0.879 389 N CB -0.061 38.401 38.487 -0.040 0.000 0.983 389 N HN 0.310 nan 8.380 nan 0.000 0.471 390 D N 2.206 122.590 120.400 -0.026 0.000 2.629 390 D HA -0.087 4.552 4.640 -0.002 0.000 0.228 390 D C -1.466 174.854 176.300 0.033 0.000 1.127 390 D CA -0.885 53.129 54.000 0.023 0.000 0.855 390 D CB 1.558 42.394 40.800 0.060 0.000 1.180 390 D HN 0.030 nan 8.370 nan 0.000 0.484 391 P HA -0.155 nan 4.420 nan 0.000 0.216 391 P C 1.473 178.830 177.300 0.096 0.000 1.150 391 P CA 0.973 64.107 63.100 0.057 0.000 0.843 391 P CB -0.127 31.610 31.700 0.062 0.000 0.787 392 F N 0.255 120.180 119.950 -0.041 0.000 2.043 392 F HA -0.280 4.245 4.527 -0.002 0.000 0.297 392 F C 2.009 177.744 175.800 -0.108 0.000 1.121 392 F CA 1.338 59.306 58.000 -0.054 0.000 1.199 392 F CB -0.574 38.410 39.000 -0.027 0.000 0.968 392 F HN -0.288 nan 8.300 nan 0.000 0.478 393 V N 0.625 120.399 119.914 -0.232 0.000 2.287 393 V HA -0.366 3.753 4.120 -0.002 0.000 0.248 393 V C 2.172 178.083 176.094 -0.305 0.000 1.053 393 V CA 2.371 64.440 62.300 -0.385 0.000 1.027 393 V CB -0.991 30.696 31.823 -0.227 0.000 0.646 393 V HN 0.452 nan 8.190 nan 0.000 0.447 394 Q N -0.623 119.077 119.800 -0.166 0.000 2.226 394 Q HA -0.209 4.130 4.340 -0.002 0.000 0.204 394 Q C 2.332 178.258 176.000 -0.123 0.000 0.975 394 Q CA 0.954 56.687 55.803 -0.117 0.000 0.866 394 Q CB -0.198 28.504 28.738 -0.060 0.000 0.915 394 Q HN 0.391 nan 8.270 nan 0.000 0.440 395 K N 1.029 121.344 120.400 -0.141 0.000 2.062 395 K HA -0.060 4.259 4.320 -0.002 0.000 0.205 395 K C 1.914 178.384 176.600 -0.217 0.000 1.051 395 K CA 0.979 57.198 56.287 -0.113 0.000 0.941 395 K CB -0.156 32.328 32.500 -0.026 0.000 0.719 395 K HN 0.220 nan 8.250 nan 0.000 0.440 396 L N 0.058 121.005 121.223 -0.459 0.000 2.044 396 L HA -0.127 4.212 4.340 -0.002 0.000 0.205 396 L C 2.407 179.052 176.870 -0.374 0.000 1.075 396 L CA 0.615 55.017 54.840 -0.730 0.000 0.747 396 L CB -0.637 40.447 42.059 -1.625 0.000 0.903 396 L HN -0.170 nan 8.230 nan 0.000 0.435 397 V N -0.133 119.619 119.914 -0.269 0.000 2.324 397 V HA -0.336 3.783 4.120 -0.002 0.000 0.250 397 V C 2.620 178.732 176.094 0.030 0.000 1.060 397 V CA 2.490 64.767 62.300 -0.039 0.000 1.042 397 V CB -1.042 30.753 31.823 -0.047 0.000 0.650 397 V HN 0.512 nan 8.190 nan 0.000 0.450 398 T N 0.457 114.994 114.554 -0.028 0.000 2.699 398 T HA -0.270 4.079 4.350 -0.002 0.000 0.268 398 T C 2.040 176.739 174.700 -0.001 0.000 1.036 398 T CA 1.861 63.956 62.100 -0.008 0.000 1.147 398 T CB -0.516 68.344 68.868 -0.014 0.000 0.862 398 T HN 0.622 nan 8.240 nan 0.000 0.446 399 A N 0.508 123.326 122.820 -0.004 0.000 1.902 399 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 399 A C 2.108 179.692 177.584 0.001 0.000 1.181 399 A CA 1.693 53.726 52.037 -0.006 0.000 0.623 399 A CB -1.042 17.959 19.000 0.001 0.000 0.818 399 A HN 0.597 nan 8.150 nan 0.000 0.443 400 Y N 0.741 120.996 120.300 -0.076 0.000 2.145 400 Y HA -0.203 4.346 4.550 -0.002 0.000 0.286 400 Y C 2.454 178.284 175.900 -0.116 0.000 1.145 400 Y CA 2.063 60.051 58.100 -0.187 0.000 1.148 400 Y CB -0.149 38.170 38.460 -0.236 0.000 0.981 400 Y HN 0.191 nan 8.280 nan 0.000 0.507 401 R N 0.378 120.792 120.500 -0.143 0.000 2.092 401 R HA -0.117 4.222 4.340 -0.002 0.000 0.231 401 R C 1.888 178.085 176.300 -0.172 0.000 1.119 401 R CA 1.454 57.440 56.100 -0.190 0.000 0.970 401 R CB -1.086 29.198 30.300 -0.026 0.000 0.864 401 R HN 0.579 nan 8.270 nan 0.000 0.440 402 N N 0.828 119.466 118.700 -0.103 0.000 2.166 402 N HA -0.160 4.578 4.740 -0.002 0.000 0.186 402 N C 1.553 177.018 175.510 -0.076 0.000 1.019 402 N CA 0.975 53.991 53.050 -0.057 0.000 0.856 402 N CB 0.049 38.536 38.487 0.002 0.000 0.993 402 N HN 0.377 nan 8.380 nan 0.000 0.426 403 Q N -1.353 118.370 119.800 -0.127 0.000 2.378 403 Q HA 0.107 4.445 4.340 -0.002 0.000 0.216 403 Q C 1.713 177.592 176.000 -0.202 0.000 0.892 403 Q CA 1.142 56.877 55.803 -0.113 0.000 0.931 403 Q CB 0.522 29.221 28.738 -0.065 0.000 1.086 403 Q HN 0.442 nan 8.270 nan 0.000 0.528 404 T N -0.378 113.955 114.554 -0.369 0.000 3.056 404 T HA 0.053 4.402 4.350 -0.002 0.000 0.241 404 T C 1.061 175.578 174.700 -0.306 0.000 1.006 404 T CA 0.711 62.545 62.100 -0.443 0.000 1.115 404 T CB 0.224 68.498 68.868 -0.989 0.000 0.939 404 T HN 0.019 nan 8.240 nan 0.000 0.462 405 N N 0.893 119.424 118.700 -0.283 0.000 2.955 405 N HA -0.135 4.604 4.740 -0.002 0.000 0.230 405 N C -0.239 175.211 175.510 -0.101 0.000 0.891 405 N CA 1.213 54.174 53.050 -0.149 0.000 1.002 405 N CB -1.444 36.983 38.487 -0.100 0.000 1.063 405 N HN 0.737 nan 8.380 nan 0.000 0.601 406 D N 1.001 121.329 120.400 -0.121 0.000 2.451 406 D HA -0.046 4.593 4.640 -0.002 0.000 0.254 406 D C 1.215 177.557 176.300 0.071 0.000 1.204 406 D CA 0.232 54.243 54.000 0.019 0.000 0.896 406 D CB 0.349 41.235 40.800 0.143 0.000 1.136 406 D HN 0.071 nan 8.370 nan 0.000 0.499 407 M N 2.490 122.131 119.600 0.067 0.000 2.561 407 M HA 0.030 4.508 4.480 -0.002 0.000 0.238 407 M C 0.529 176.890 176.300 0.101 0.000 1.131 407 M CA 0.120 55.463 55.300 0.072 0.000 1.046 407 M CB -1.113 31.510 32.600 0.038 0.000 1.532 407 M HN 0.275 nan 8.290 nan 0.000 0.497 408 T N 2.233 116.868 114.554 0.135 0.000 2.923 408 T HA -0.045 4.303 4.350 -0.002 0.000 0.320 408 T C 0.698 175.478 174.700 0.134 0.000 1.074 408 T CA 0.473 62.649 62.100 0.127 0.000 1.131 408 T CB 0.686 69.642 68.868 0.147 0.000 1.058 408 T HN 0.196 nan 8.240 nan 0.000 0.535 409 E N 3.383 123.653 120.200 0.118 0.000 2.301 409 E HA 0.205 4.554 4.350 -0.002 0.000 0.275 409 E C -2.048 174.671 176.600 0.198 0.000 1.030 409 E CA -2.226 54.245 56.400 0.117 0.000 0.852 409 E CB 0.628 30.383 29.700 0.092 0.000 1.060 409 E HN 0.395 nan 8.360 nan 0.000 0.401 410 P HA -0.034 nan 4.420 nan 0.000 0.263 410 P C -0.933 176.570 177.300 0.338 0.000 1.195 410 P CA 0.587 63.775 63.100 0.147 0.000 0.762 410 P CB -0.127 31.581 31.700 0.013 0.000 0.799 411 Y N -0.118 120.285 120.300 0.171 0.000 2.833 411 Y HA 0.780 5.329 4.550 -0.002 0.000 0.319 411 Y C -0.169 175.692 175.900 -0.065 0.000 1.254 411 Y CA -1.592 56.586 58.100 0.129 0.000 1.138 411 Y CB 0.306 38.798 38.460 0.054 0.000 1.352 411 Y HN 0.241 nan 8.280 nan 0.000 0.546 412 T N 2.191 116.763 114.554 0.030 0.000 2.991 412 T HA 0.580 4.928 4.350 -0.002 0.000 0.347 412 T C -0.730 173.961 174.700 -0.015 0.000 1.122 412 T CA -0.578 61.428 62.100 -0.156 0.000 1.062 412 T CB -1.010 67.766 68.868 -0.153 0.000 1.043 412 T HN 0.646 nan 8.240 nan 0.000 0.491 413 I N 2.034 122.558 120.570 -0.077 0.000 3.640 413 I HA 0.839 5.008 4.170 -0.002 0.000 0.288 413 I C 1.200 177.280 176.117 -0.063 0.000 1.248 413 I CA -0.705 60.579 61.300 -0.026 0.000 0.911 413 I CB 0.466 38.438 38.000 -0.046 0.000 1.533 413 I HN 0.452 nan 8.210 nan 0.000 0.686 414 G N -0.409 108.344 108.800 -0.077 0.000 4.044 414 G HA2 0.427 4.385 3.960 -0.002 0.000 0.297 414 G HA3 0.427 4.385 3.960 -0.002 0.000 0.297 414 G C 0.792 175.617 174.900 -0.124 0.000 1.101 414 G CA 0.111 45.156 45.100 -0.093 0.000 0.884 414 G HN 1.017 nan 8.290 nan 0.000 0.538 415 G N 0.788 109.504 108.800 -0.140 0.000 2.434 415 G HA2 0.319 4.277 3.960 -0.002 0.000 0.214 415 G HA3 0.319 4.277 3.960 -0.002 0.000 0.214 415 G C 1.201 176.075 174.900 -0.045 0.000 1.202 415 G CA 0.834 45.837 45.100 -0.161 0.000 0.788 415 G HN 1.527 nan 8.290 nan 0.000 0.539 416 G N -0.715 108.069 108.800 -0.028 0.000 2.427 416 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.193 416 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.193 416 G C 0.245 175.218 174.900 0.121 0.000 1.086 416 G CA 0.226 45.326 45.100 -0.000 0.000 0.818 416 G HN 0.753 nan 8.290 nan 0.000 0.490 417 T N -0.630 113.986 114.554 0.103 0.000 2.715 417 T HA 0.325 4.673 4.350 -0.002 0.000 0.320 417 T C 1.267 176.112 174.700 0.243 0.000 1.046 417 T CA 0.300 62.465 62.100 0.109 0.000 0.983 417 T CB 0.658 69.568 68.868 0.070 0.000 1.183 417 T HN 0.142 nan 8.240 nan 0.000 0.522 418 Y N 0.280 120.620 120.300 0.065 0.000 2.457 418 Y HA 0.185 4.734 4.550 -0.002 0.000 0.292 418 Y C 2.656 178.551 175.900 -0.009 0.000 1.125 418 Y CA -0.001 58.042 58.100 -0.096 0.000 1.254 418 Y CB -1.343 37.011 38.460 -0.177 0.000 1.012 418 Y HN 0.723 nan 8.280 nan 0.000 0.555 419 A N 1.336 124.240 122.820 0.140 0.000 1.915 419 A HA -0.308 4.010 4.320 -0.002 0.000 0.220 419 A C 2.335 179.801 177.584 -0.196 0.000 1.198 419 A CA 2.376 54.421 52.037 0.013 0.000 0.647 419 A CB -0.823 18.181 19.000 0.008 0.000 0.825 419 A HN 0.536 nan 8.150 nan 0.000 0.456 420 R N -0.348 119.903 120.500 -0.415 0.000 2.377 420 R HA -0.083 4.256 4.340 -0.002 0.000 0.207 420 R C 0.881 177.158 176.300 -0.037 0.000 1.075 420 R CA 1.328 57.113 56.100 -0.526 0.000 1.035 420 R CB -0.789 29.331 30.300 -0.301 0.000 0.857 420 R HN 0.496 nan 8.270 nan 0.000 0.475 421 N N 0.994 119.711 118.700 0.030 0.000 2.270 421 N HA 0.022 4.761 4.740 -0.002 0.000 0.181 421 N C 0.554 175.947 175.510 -0.195 0.000 1.016 421 N CA 0.731 53.756 53.050 -0.041 0.000 0.870 421 N CB 0.065 38.529 38.487 -0.039 0.000 0.979 421 N HN 0.254 nan 8.380 nan 0.000 0.431 422 L N 0.514 121.674 121.223 -0.105 0.000 2.325 422 L HA 0.191 4.529 4.340 -0.002 0.000 0.279 422 L C 1.428 178.342 176.870 0.073 0.000 1.054 422 L CA -0.548 54.250 54.840 -0.070 0.000 0.804 422 L CB 1.257 43.299 42.059 -0.029 0.000 1.200 422 L HN -0.109 nan 8.230 nan 0.000 0.436 423 D N 1.442 121.870 120.400 0.048 0.000 2.106 423 D HA -0.184 4.455 4.640 -0.002 0.000 0.191 423 D C 1.141 177.533 176.300 0.154 0.000 0.997 423 D CA 1.763 55.822 54.000 0.098 0.000 0.834 423 D CB 0.332 41.153 40.800 0.035 0.000 0.956 423 D HN 0.435 nan 8.370 nan 0.000 0.448 424 K N -0.089 120.381 120.400 0.115 0.000 2.577 424 K HA 0.254 4.573 4.320 -0.002 0.000 0.210 424 K C 0.276 177.035 176.600 0.264 0.000 1.048 424 K CA -0.219 56.159 56.287 0.152 0.000 1.188 424 K CB 0.950 33.506 32.500 0.095 0.000 0.910 424 K HN 0.103 nan 8.250 nan 0.000 0.483 425 G N 0.916 109.893 108.800 0.295 0.000 2.380 425 G HA2 0.245 4.203 3.960 -0.002 0.000 0.242 425 G HA3 0.245 4.203 3.960 -0.002 0.000 0.242 425 G C -0.370 174.746 174.900 0.359 0.000 1.298 425 G CA -0.132 45.134 45.100 0.276 0.000 0.878 425 G HN 0.032 nan 8.290 nan 0.000 0.542 426 V N 0.976 121.090 119.914 0.333 0.000 3.160 426 V HA 0.827 4.945 4.120 -0.002 0.000 0.310 426 V C -0.130 176.108 176.094 0.240 0.000 1.181 426 V CA -0.575 61.875 62.300 0.250 0.000 1.047 426 V CB 2.358 34.276 31.823 0.160 0.000 1.068 426 V HN 1.166 nan 8.190 nan 0.000 0.441 427 A N 1.782 124.695 122.820 0.155 0.000 2.291 427 A HA 0.737 5.056 4.320 -0.002 0.000 0.311 427 A C -0.983 176.686 177.584 0.141 0.000 1.224 427 A CA -0.221 51.908 52.037 0.153 0.000 0.821 427 A CB 0.448 19.475 19.000 0.045 0.000 1.172 427 A HN 0.923 nan 8.150 nan 0.000 0.494 428 F N 3.362 123.323 119.950 0.018 0.000 2.739 428 F HA 0.513 5.038 4.527 -0.002 0.000 0.345 428 F C 0.737 176.359 175.800 -0.296 0.000 1.373 428 F CA 0.829 58.760 58.000 -0.115 0.000 1.160 428 F CB 0.076 38.894 39.000 -0.303 0.000 1.137 428 F HN 1.092 nan 8.300 nan 0.000 0.524 429 G N 1.084 109.416 108.800 -0.780 0.000 2.295 429 G HA2 0.333 4.292 3.960 -0.002 0.000 0.195 429 G HA3 0.333 4.292 3.960 -0.002 0.000 0.195 429 G C 0.147 174.208 174.900 -1.398 0.000 1.269 429 G CA -0.053 43.619 45.100 -2.379 0.000 1.170 429 G HN 1.453 nan 8.290 nan 0.000 0.511 430 A N -2.035 119.918 122.820 -1.445 0.000 3.436 430 A HA -0.018 4.301 4.320 -0.002 0.000 0.280 430 A C 0.821 177.963 177.584 -0.737 0.000 2.214 430 A CA 1.913 53.541 52.037 -0.682 0.000 0.911 430 A CB -1.674 17.078 19.000 -0.413 0.000 1.300 430 A HN 2.008 nan 8.150 nan 0.000 0.567 431 M N 0.496 119.739 119.600 -0.594 0.000 2.216 431 M HA 0.578 5.056 4.480 -0.002 0.000 0.356 431 M C -0.895 175.305 176.300 -0.167 0.000 1.205 431 M CA 0.280 55.441 55.300 -0.232 0.000 1.122 431 M CB 0.175 32.693 32.600 -0.138 0.000 1.571 431 M HN 0.430 nan 8.290 nan 0.000 0.464 432 F N 0.399 120.455 119.950 0.177 0.000 2.404 432 F HA 0.326 4.851 4.527 -0.002 0.000 0.339 432 F C 1.785 177.660 175.800 0.125 0.000 1.105 432 F CA -0.151 57.974 58.000 0.209 0.000 1.087 432 F CB 0.927 40.038 39.000 0.185 0.000 1.143 432 F HN 0.837 nan 8.300 nan 0.000 0.491 433 S N 1.151 117.024 115.700 0.289 0.000 2.428 433 S HA -0.316 4.153 4.470 -0.002 0.000 0.240 433 S C 1.785 176.479 174.600 0.157 0.000 1.036 433 S CA 2.215 60.523 58.200 0.180 0.000 1.009 433 S CB -0.733 62.562 63.200 0.158 0.000 0.803 433 S HN 0.768 nan 8.310 nan 0.000 0.486 434 D N 0.735 121.262 120.400 0.213 0.000 2.263 434 D HA -0.023 4.616 4.640 -0.002 0.000 0.208 434 D C 0.863 177.230 176.300 0.112 0.000 0.971 434 D CA 1.166 55.251 54.000 0.143 0.000 0.867 434 D CB -0.015 40.862 40.800 0.129 0.000 0.929 434 D HN 0.584 nan 8.370 nan 0.000 0.492 435 S N -1.270 114.506 115.700 0.128 0.000 2.600 435 S HA 0.391 4.860 4.470 -0.002 0.000 0.300 435 S C -0.291 174.324 174.600 0.025 0.000 1.087 435 S CA -1.040 57.206 58.200 0.077 0.000 0.965 435 S CB 1.888 65.140 63.200 0.087 0.000 1.089 435 S HN 0.008 nan 8.310 nan 0.000 0.496 436 E N 1.304 121.497 120.200 -0.013 0.000 2.328 436 E HA 0.001 4.350 4.350 -0.002 0.000 0.265 436 E C -0.879 175.658 176.600 -0.105 0.000 1.057 436 E CA 0.081 56.457 56.400 -0.041 0.000 0.916 436 E CB 0.393 30.091 29.700 -0.003 0.000 0.993 436 E HN 0.493 nan 8.360 nan 0.000 0.446 437 D N 5.308 125.673 120.400 -0.059 0.000 2.453 437 D HA 0.037 4.676 4.640 -0.002 0.000 0.223 437 D C 0.242 176.508 176.300 -0.056 0.000 1.183 437 D CA -0.017 53.945 54.000 -0.064 0.000 0.933 437 D CB 0.285 41.059 40.800 -0.043 0.000 1.038 437 D HN 0.481 nan 8.370 nan 0.000 0.513 438 L N 3.452 124.624 121.223 -0.085 0.000 2.700 438 L HA 0.232 4.570 4.340 -0.002 0.000 0.234 438 L C 1.153 178.034 176.870 0.019 0.000 1.156 438 L CA -0.276 54.535 54.840 -0.048 0.000 0.946 438 L CB -0.088 41.919 42.059 -0.086 0.000 1.216 438 L HN 0.245 nan 8.230 nan 0.000 0.493 439 M N 0.177 119.804 119.600 0.045 0.000 2.240 439 M HA -0.127 4.352 4.480 -0.002 0.000 0.346 439 M C 0.916 177.383 176.300 0.278 0.000 1.236 439 M CA 1.211 56.609 55.300 0.164 0.000 0.986 439 M CB -0.216 32.463 32.600 0.132 0.000 1.786 439 M HN 0.301 nan 8.290 nan 0.000 0.457 440 H N -0.892 118.224 119.070 0.077 0.000 3.366 440 H HA -0.213 4.341 4.556 -0.002 0.000 0.233 440 H C -0.174 175.183 175.328 0.048 0.000 1.102 440 H CA 0.690 56.767 56.048 0.048 0.000 1.184 440 H CB -0.986 28.767 29.762 -0.014 0.000 1.216 440 H HN 0.727 nan 8.280 nan 0.000 0.317 441 Q N 1.401 121.284 119.800 0.140 0.000 2.207 441 Q HA 0.401 4.740 4.340 -0.002 0.000 0.237 441 Q C 0.419 176.368 176.000 -0.085 0.000 0.998 441 Q CA -0.976 54.841 55.803 0.023 0.000 0.951 441 Q CB 1.730 30.455 28.738 -0.023 0.000 1.213 441 Q HN 0.293 nan 8.270 nan 0.000 0.499 442 K N -0.365 119.846 120.400 -0.314 0.000 2.126 442 K HA 0.223 4.542 4.320 -0.002 0.000 0.257 442 K C -0.464 175.413 176.600 -1.205 0.000 1.007 442 K CA -0.120 55.571 56.287 -0.993 0.000 0.928 442 K CB 0.495 32.448 32.500 -0.911 0.000 1.013 442 K HN 0.730 nan 8.250 nan 0.000 0.473 443 N N -0.296 116.998 118.700 -2.344 0.000 2.753 443 N HA -0.233 4.506 4.740 -0.002 0.000 0.251 443 N C -0.920 174.444 175.510 -0.243 0.000 1.097 443 N CA 0.967 53.440 53.050 -0.962 0.000 0.786 443 N CB -0.877 37.323 38.487 -0.479 0.000 1.137 443 N HN 0.833 nan 8.380 nan 0.000 0.566 444 E N 0.717 120.802 120.200 -0.191 0.000 2.653 444 E HA -0.040 4.309 4.350 -0.002 0.000 0.264 444 E C -0.482 176.266 176.600 0.247 0.000 0.949 444 E CA 0.717 57.177 56.400 0.100 0.000 0.953 444 E CB 0.282 30.092 29.700 0.182 0.000 0.925 444 E HN 0.364 nan 8.360 nan 0.000 0.475 445 Y N 1.926 122.243 120.300 0.027 0.000 2.656 445 Y HA 0.624 5.172 4.550 -0.002 0.000 0.334 445 Y C -1.558 174.351 175.900 0.015 0.000 1.179 445 Y CA -1.225 56.891 58.100 0.026 0.000 1.050 445 Y CB 0.985 39.452 38.460 0.012 0.000 1.308 445 Y HN 0.422 nan 8.280 nan 0.000 0.456 446 I N 1.648 122.241 120.570 0.039 0.000 2.689 446 I HA 0.529 4.698 4.170 -0.002 0.000 0.299 446 I C -0.843 175.332 176.117 0.097 0.000 1.059 446 I CA -0.652 60.622 61.300 -0.043 0.000 1.055 446 I CB 2.433 40.410 38.000 -0.038 0.000 1.243 446 I HN 0.921 nan 8.210 nan 0.000 0.425 447 T N 5.653 120.245 114.554 0.062 0.000 2.889 447 T HA 0.194 4.543 4.350 -0.002 0.000 0.291 447 T C 1.008 175.672 174.700 -0.060 0.000 0.995 447 T CA -0.378 61.766 62.100 0.073 0.000 1.092 447 T CB 1.572 70.490 68.868 0.084 0.000 0.954 447 T HN 0.575 nan 8.240 nan 0.000 0.506 448 K N 1.807 122.148 120.400 -0.099 0.000 2.044 448 K HA -0.183 4.136 4.320 -0.002 0.000 0.210 448 K C 2.244 178.702 176.600 -0.237 0.000 1.049 448 K CA 1.543 57.642 56.287 -0.315 0.000 0.927 448 K CB -0.032 32.424 32.500 -0.073 0.000 0.713 448 K HN 0.478 nan 8.250 nan 0.000 0.443 449 K N 1.165 121.556 120.400 -0.016 0.000 2.000 449 K HA -0.361 3.958 4.320 -0.002 0.000 0.218 449 K C 2.360 178.953 176.600 -0.012 0.000 1.053 449 K CA 2.316 58.616 56.287 0.023 0.000 0.946 449 K CB -0.188 32.302 32.500 -0.016 0.000 0.723 449 K HN 0.196 nan 8.250 nan 0.000 0.446 450 Q N 0.467 120.264 119.800 -0.004 0.000 2.029 450 Q HA -0.244 4.095 4.340 -0.002 0.000 0.209 450 Q C 2.226 178.357 176.000 0.218 0.000 0.999 450 Q CA 2.245 58.149 55.803 0.169 0.000 0.857 450 Q CB -0.387 28.497 28.738 0.243 0.000 0.926 450 Q HN 0.402 nan 8.270 nan 0.000 0.415 451 L N -0.049 121.187 121.223 0.022 0.000 1.997 451 L HA -0.202 4.137 4.340 -0.002 0.000 0.216 451 L C 2.084 179.010 176.870 0.094 0.000 1.074 451 L CA 1.963 56.784 54.840 -0.030 0.000 0.763 451 L CB -0.726 41.160 42.059 -0.288 0.000 0.890 451 L HN 0.331 nan 8.230 nan 0.000 0.434 452 F N -0.035 119.994 119.950 0.130 0.000 2.146 452 F HA -0.116 4.410 4.527 -0.002 0.000 0.298 452 F C 2.463 178.342 175.800 0.132 0.000 1.096 452 F CA 1.098 59.170 58.000 0.120 0.000 1.275 452 F CB -1.341 37.710 39.000 0.085 0.000 1.008 452 F HN 0.223 nan 8.300 nan 0.000 0.480 453 N N 0.300 119.172 118.700 0.286 0.000 2.244 453 N HA -0.093 4.646 4.740 -0.002 0.000 0.183 453 N C 2.014 177.724 175.510 0.334 0.000 1.016 453 N CA 1.175 54.343 53.050 0.196 0.000 0.866 453 N CB -0.518 37.919 38.487 -0.083 0.000 0.980 453 N HN 0.258 nan 8.380 nan 0.000 0.430 454 A N 0.666 123.744 122.820 0.430 0.000 1.855 454 A HA -0.104 4.215 4.320 -0.002 0.000 0.215 454 A C 2.383 180.081 177.584 0.190 0.000 1.191 454 A CA 1.912 54.117 52.037 0.280 0.000 0.613 454 A CB -1.179 17.995 19.000 0.289 0.000 0.829 454 A HN 0.250 nan 8.150 nan 0.000 0.442 455 T N -0.148 114.623 114.554 0.361 0.000 2.624 455 T HA -0.228 4.121 4.350 -0.002 0.000 0.268 455 T C 2.266 177.142 174.700 0.293 0.000 1.041 455 T CA 2.132 64.476 62.100 0.408 0.000 1.159 455 T CB -0.551 68.543 68.868 0.376 0.000 0.863 455 T HN 0.556 nan 8.240 nan 0.000 0.434 456 S N 0.323 116.161 115.700 0.230 0.000 2.374 456 S HA -0.085 4.384 4.470 -0.002 0.000 0.227 456 S C 2.034 176.660 174.600 0.042 0.000 1.037 456 S CA 1.162 59.463 58.200 0.167 0.000 1.024 456 S CB -0.515 62.791 63.200 0.176 0.000 0.861 456 S HN 0.478 nan 8.310 nan 0.000 0.456 457 I N -0.230 120.343 120.570 0.004 0.000 2.353 457 I HA -0.102 4.067 4.170 -0.002 0.000 0.248 457 I C 1.865 177.957 176.117 -0.042 0.000 1.119 457 I CA 0.977 62.219 61.300 -0.097 0.000 1.417 457 I CB -0.339 37.546 38.000 -0.191 0.000 1.078 457 I HN 0.323 nan 8.210 nan 0.000 0.421 458 Y N 0.120 120.486 120.300 0.110 0.000 2.274 458 Y HA -0.232 4.316 4.550 -0.002 0.000 0.290 458 Y C 2.227 178.179 175.900 0.087 0.000 1.145 458 Y CA 0.942 59.143 58.100 0.169 0.000 1.203 458 Y CB -0.649 37.945 38.460 0.224 0.000 0.984 458 Y HN 0.120 nan 8.280 nan 0.000 0.533 459 L N 0.391 121.696 121.223 0.137 0.000 2.005 459 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 459 L C 2.394 179.000 176.870 -0.440 0.000 1.072 459 L CA 2.063 56.881 54.840 -0.037 0.000 0.744 459 L CB -0.809 41.262 42.059 0.020 0.000 0.895 459 L HN 0.281 nan 8.230 nan 0.000 0.433 460 E N -0.740 118.946 120.200 -0.856 0.000 2.106 460 E HA -0.218 4.130 4.350 -0.002 0.000 0.192 460 E C 2.011 178.375 176.600 -0.393 0.000 0.984 460 E CA 1.049 56.686 56.400 -1.271 0.000 0.806 460 E CB -0.122 28.801 29.700 -1.295 0.000 0.750 460 E HN 0.599 nan 8.360 nan 0.000 0.458 461 A N 1.409 124.146 122.820 -0.140 0.000 1.873 461 A HA -0.133 4.186 4.320 -0.002 0.000 0.215 461 A C 2.159 179.813 177.584 0.117 0.000 1.186 461 A CA 1.351 53.403 52.037 0.026 0.000 0.616 461 A CB -0.575 18.503 19.000 0.130 0.000 0.823 461 A HN 0.347 nan 8.150 nan 0.000 0.442 462 I N -1.992 118.690 120.570 0.187 0.000 2.394 462 I HA -0.198 3.971 4.170 -0.002 0.000 0.251 462 I C 2.453 178.690 176.117 0.201 0.000 1.136 462 I CA 1.464 62.918 61.300 0.256 0.000 1.425 462 I CB -0.627 37.558 38.000 0.308 0.000 1.079 462 I HN 0.542 nan 8.210 nan 0.000 0.425 463 Y N 2.623 122.914 120.300 -0.014 0.000 2.070 463 Y HA -0.336 4.212 4.550 -0.002 0.000 0.279 463 Y C 3.019 178.933 175.900 0.023 0.000 1.134 463 Y CA 2.224 60.308 58.100 -0.027 0.000 1.113 463 Y CB -0.343 38.068 38.460 -0.082 0.000 0.981 463 Y HN 0.206 nan 8.280 nan 0.000 0.487 464 S N -0.157 115.732 115.700 0.315 0.000 2.423 464 S HA -0.270 4.199 4.470 -0.002 0.000 0.238 464 S C 1.810 176.460 174.600 0.084 0.000 1.028 464 S CA 1.897 60.236 58.200 0.232 0.000 1.000 464 S CB -0.785 62.525 63.200 0.183 0.000 0.797 464 S HN 0.631 nan 8.310 nan 0.000 0.487 465 L N -1.485 119.785 121.223 0.078 0.000 2.642 465 L HA 0.359 4.698 4.340 -0.002 0.000 0.233 465 L C 1.069 177.992 176.870 0.087 0.000 1.077 465 L CA 0.298 55.202 54.840 0.106 0.000 0.879 465 L CB 0.557 42.724 42.059 0.180 0.000 1.151 465 L HN 0.471 nan 8.230 nan 0.000 0.495 466 C N -2.486 116.852 119.300 0.063 0.000 3.757 466 C HA 0.257 4.716 4.460 -0.002 0.000 0.358 466 C C 1.865 176.858 174.990 0.005 0.000 1.484 466 C CA -0.300 58.792 59.018 0.122 0.000 1.862 466 C CB 0.814 28.753 27.740 0.332 0.000 2.654 466 C HN 0.261 nan 8.230 nan 0.000 0.699 467 V N 0.512 120.267 119.914 -0.264 0.000 2.854 467 V HA 0.082 4.200 4.120 -0.002 0.000 0.236 467 V C 0.875 176.739 176.094 -0.382 0.000 1.157 467 V CA 0.627 62.639 62.300 -0.480 0.000 1.187 467 V CB -0.170 31.053 31.823 -0.999 0.000 0.949 467 V HN 0.537 nan 8.190 nan 0.000 0.488 468 E N 1.574 121.522 120.200 -0.419 0.000 2.166 468 E HA 0.407 4.756 4.350 -0.002 0.000 0.279 468 E C -0.117 176.453 176.600 -0.049 0.000 1.095 468 E CA 0.383 56.688 56.400 -0.159 0.000 0.888 468 E CB 0.612 30.322 29.700 0.016 0.000 1.041 468 E HN 0.523 nan 8.360 nan 0.000 0.414 469 E N 0.000 120.184 120.200 -0.027 0.000 2.725 469 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 469 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 469 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 469 E HN 0.000 nan 8.360 nan 0.000 0.440