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 2bmr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMINTQEDKL VSAHDAEEFH RFFVGHDSDL QQEVTTLLTR EAHLLDIQAY DATA SEQUENCE KAWLEHFVAP EIKYQVISRE LRSTSERRYQ LNDAVNLYNE NYQQLKVRVE DATA SEQUENCE HQMDPQNWAN NPKIRFTRFV TNVTAAKDKS APEILHVRSN LILHRARREN DATA SEQUENCE QVDVFYATRE DKWKRIEGGG IKLVERFVDY PERIPQTHNL LVFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.256 176.300 -0.073 0.000 1.140 1 M CA 0.000 55.046 55.300 -0.423 0.000 0.988 1 M CB 0.000 32.028 32.600 -0.953 0.000 1.302 2 M N 3.933 123.513 119.600 -0.032 0.000 2.662 2 M HA 0.629 5.109 4.480 -0.000 0.000 0.310 2 M C -1.053 175.227 176.300 -0.033 0.000 1.204 2 M CA -0.824 54.474 55.300 -0.002 0.000 0.891 2 M CB 2.625 35.152 32.600 -0.123 0.000 1.732 2 M HN 0.587 nan 8.290 nan 0.000 0.467 3 I N 1.636 122.190 120.570 -0.027 0.000 2.359 3 I HA 0.232 4.402 4.170 -0.000 0.000 0.294 3 I C -0.113 175.974 176.117 -0.050 0.000 0.987 3 I CA -0.623 60.638 61.300 -0.065 0.000 1.225 3 I CB 1.268 39.219 38.000 -0.082 0.000 1.366 3 I HN 0.558 nan 8.210 nan 0.000 0.466 4 N N 4.128 122.797 118.700 -0.051 0.000 2.469 4 N HA 0.052 4.792 4.740 -0.000 0.000 0.239 4 N C 0.930 176.421 175.510 -0.032 0.000 1.053 4 N CA -0.265 52.762 53.050 -0.039 0.000 0.937 4 N CB 0.901 39.367 38.487 -0.036 0.000 1.163 4 N HN 0.714 nan 8.380 nan 0.000 0.509 5 T N 0.334 114.873 114.554 -0.024 0.000 3.072 5 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 5 T C 1.284 175.977 174.700 -0.012 0.000 1.127 5 T CA 0.822 62.913 62.100 -0.015 0.000 1.107 5 T CB -0.011 68.855 68.868 -0.004 0.000 0.910 5 T HN 0.588 nan 8.240 nan 0.000 0.513 6 Q N 1.354 121.146 119.800 -0.014 0.000 2.123 6 Q HA -0.132 4.208 4.340 -0.000 0.000 0.199 6 Q C 2.380 178.372 176.000 -0.013 0.000 0.966 6 Q CA 1.577 57.373 55.803 -0.011 0.000 0.845 6 Q CB -0.010 28.721 28.738 -0.011 0.000 0.907 6 Q HN 0.918 nan 8.270 nan 0.000 0.439 7 E N -0.751 119.439 120.200 -0.017 0.000 2.140 7 E HA -0.061 4.288 4.350 -0.000 0.000 0.191 7 E C 0.072 176.660 176.600 -0.021 0.000 0.973 7 E CA 0.396 56.785 56.400 -0.018 0.000 0.829 7 E CB 0.015 29.702 29.700 -0.022 0.000 0.781 7 E HN 0.058 nan 8.360 nan 0.000 0.466 8 D N 1.623 122.008 120.400 -0.025 0.000 2.517 8 D HA 0.094 4.734 4.640 -0.000 0.000 0.220 8 D C 0.076 176.366 176.300 -0.018 0.000 1.158 8 D CA 0.010 53.993 54.000 -0.028 0.000 0.992 8 D CB 0.923 41.697 40.800 -0.044 0.000 1.058 8 D HN 0.173 nan 8.370 nan 0.000 0.516 9 K N 0.735 121.127 120.400 -0.013 0.000 2.362 9 K HA -0.004 4.315 4.320 -0.000 0.000 0.200 9 K C 1.512 178.112 176.600 -0.001 0.000 1.046 9 K CA 0.620 56.903 56.287 -0.006 0.000 0.952 9 K CB 0.514 33.011 32.500 -0.005 0.000 0.753 9 K HN 0.338 nan 8.250 nan 0.000 0.466 10 L N 0.719 121.940 121.223 -0.003 0.000 2.567 10 L HA 0.083 4.423 4.340 -0.000 0.000 0.225 10 L C 0.183 177.059 176.870 0.010 0.000 1.119 10 L CA -0.159 54.683 54.840 0.003 0.000 0.871 10 L CB 0.431 42.489 42.059 -0.002 0.000 1.036 10 L HN -0.147 nan 8.230 nan 0.000 0.459 11 V N 0.486 120.404 119.914 0.007 0.000 2.407 11 V HA 0.188 4.308 4.120 -0.000 0.000 0.278 11 V C 0.654 176.769 176.094 0.036 0.000 1.037 11 V CA -0.696 61.615 62.300 0.018 0.000 0.900 11 V CB 1.325 33.145 31.823 -0.004 0.000 0.983 11 V HN 0.313 nan 8.190 nan 0.000 0.459 12 S N 4.172 119.910 115.700 0.063 0.000 2.585 12 S HA 0.445 4.914 4.470 -0.000 0.000 0.273 12 S C 1.370 176.025 174.600 0.091 0.000 1.339 12 S CA 0.034 58.282 58.200 0.080 0.000 1.028 12 S CB 1.512 64.777 63.200 0.108 0.000 0.906 12 S HN 1.065 nan 8.310 nan 0.000 0.528 13 A N 1.204 124.073 122.820 0.082 0.000 1.908 13 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 13 A C 2.040 179.682 177.584 0.098 0.000 1.181 13 A CA 2.183 54.262 52.037 0.070 0.000 0.627 13 A CB -1.714 17.318 19.000 0.052 0.000 0.818 13 A HN 1.145 nan 8.150 nan 0.000 0.445 14 H N -0.124 118.969 119.070 0.038 0.000 2.290 14 H HA -0.158 4.397 4.556 -0.000 0.000 0.298 14 H C 1.539 176.915 175.328 0.081 0.000 1.087 14 H CA 2.195 58.270 56.048 0.046 0.000 1.291 14 H CB -0.071 29.713 29.762 0.037 0.000 1.369 14 H HN 0.395 nan 8.280 nan 0.000 0.492 15 D N 0.004 120.552 120.400 0.247 0.000 2.144 15 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 15 D C 2.233 178.632 176.300 0.164 0.000 0.978 15 D CA 1.155 55.284 54.000 0.215 0.000 0.833 15 D CB -0.587 40.337 40.800 0.208 0.000 0.961 15 D HN 0.570 nan 8.370 nan 0.000 0.470 16 A N 1.012 123.903 122.820 0.117 0.000 1.877 16 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 16 A C 2.096 179.773 177.584 0.154 0.000 1.186 16 A CA 1.449 53.556 52.037 0.115 0.000 0.620 16 A CB -0.412 18.620 19.000 0.052 0.000 0.822 16 A HN -0.000 nan 8.150 nan 0.000 0.443 17 E N 0.018 120.260 120.200 0.069 0.000 2.058 17 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 17 E C 1.941 178.574 176.600 0.055 0.000 0.997 17 E CA 1.586 58.008 56.400 0.037 0.000 0.801 17 E CB -0.399 29.267 29.700 -0.057 0.000 0.746 17 E HN 0.753 nan 8.360 nan 0.000 0.450 18 E N -0.853 119.355 120.200 0.014 0.000 2.077 18 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 18 E C 1.889 178.640 176.600 0.252 0.000 0.989 18 E CA 0.855 57.292 56.400 0.063 0.000 0.800 18 E CB -0.242 29.529 29.700 0.119 0.000 0.746 18 E HN 0.217 nan 8.360 nan 0.000 0.452 19 F N 0.750 120.812 119.950 0.187 0.000 2.095 19 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 19 F C 2.351 178.300 175.800 0.249 0.000 1.104 19 F CA 2.278 60.422 58.000 0.239 0.000 1.232 19 F CB -0.391 38.711 39.000 0.170 0.000 0.987 19 F HN 0.114 nan 8.300 nan 0.000 0.475 20 H N 0.154 119.329 119.070 0.176 0.000 2.352 20 H HA -0.149 4.406 4.556 -0.000 0.000 0.299 20 H C 2.586 177.901 175.328 -0.021 0.000 1.097 20 H CA 2.266 58.350 56.048 0.060 0.000 1.311 20 H CB -0.355 29.444 29.762 0.061 0.000 1.377 20 H HN 0.228 nan 8.280 nan 0.000 0.504 21 R N -0.753 119.665 120.500 -0.136 0.000 2.096 21 R HA -0.166 4.174 4.340 -0.000 0.000 0.240 21 R C 1.684 177.746 176.300 -0.397 0.000 1.139 21 R CA 2.047 57.938 56.100 -0.348 0.000 0.952 21 R CB -0.378 29.614 30.300 -0.514 0.000 0.854 21 R HN 0.357 nan 8.270 nan 0.000 0.436 22 F N -0.802 119.064 119.950 -0.140 0.000 2.456 22 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 22 F C 1.894 177.584 175.800 -0.182 0.000 1.104 22 F CA 0.494 58.416 58.000 -0.130 0.000 1.435 22 F CB -0.402 38.538 39.000 -0.100 0.000 1.078 22 F HN 0.025 nan 8.300 nan 0.000 0.546 23 F N 0.679 120.458 119.950 -0.285 0.000 2.060 23 F HA -0.163 4.364 4.527 -0.000 0.000 0.295 23 F C 2.445 178.133 175.800 -0.187 0.000 1.120 23 F CA 1.753 59.567 58.000 -0.311 0.000 1.205 23 F CB -0.425 38.317 39.000 -0.429 0.000 0.986 23 F HN -0.173 nan 8.300 nan 0.000 0.470 24 V N -1.613 118.290 119.914 -0.018 0.000 2.970 24 V HA 0.098 4.218 4.120 -0.000 0.000 0.260 24 V C 2.019 178.074 176.094 -0.065 0.000 1.100 24 V CA 1.593 63.862 62.300 -0.051 0.000 1.122 24 V CB -1.501 30.213 31.823 -0.182 0.000 0.721 24 V HN 0.359 nan 8.190 nan 0.000 0.483 25 G N -0.755 107.996 108.800 -0.080 0.000 2.920 25 G HA2 -0.030 3.929 3.960 -0.000 0.000 0.208 25 G HA3 -0.030 3.929 3.960 -0.000 0.000 0.208 25 G C 0.702 175.595 174.900 -0.011 0.000 1.159 25 G CA 0.012 45.080 45.100 -0.053 0.000 0.784 25 G HN 0.731 nan 8.290 nan 0.000 0.535 26 H N 1.063 120.078 119.070 -0.093 0.000 3.070 26 H HA 0.109 4.665 4.556 -0.000 0.000 0.313 26 H C -1.267 174.022 175.328 -0.065 0.000 0.997 26 H CA 0.714 56.707 56.048 -0.091 0.000 1.438 26 H CB 0.645 30.300 29.762 -0.179 0.000 1.455 26 H HN 0.163 nan 8.280 nan 0.000 0.575 27 D N 3.469 123.425 120.400 -0.740 0.000 2.855 27 D HA 0.009 4.648 4.640 -0.000 0.000 0.241 27 D C 0.811 176.751 176.300 -0.600 0.000 1.277 27 D CA -0.260 53.402 54.000 -0.563 0.000 0.918 27 D CB 1.660 42.317 40.800 -0.239 0.000 1.462 27 D HN 0.661 nan 8.370 nan 0.000 0.559 28 S N 2.932 118.360 115.700 -0.454 0.000 2.383 28 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 28 S C 1.107 175.635 174.600 -0.120 0.000 1.026 28 S CA 1.002 59.080 58.200 -0.205 0.000 0.981 28 S CB 0.049 63.226 63.200 -0.038 0.000 0.818 28 S HN 0.440 nan 8.310 nan 0.000 0.472 29 D N 1.558 121.892 120.400 -0.111 0.000 2.117 29 D HA -0.016 4.624 4.640 -0.000 0.000 0.197 29 D C 1.866 178.118 176.300 -0.080 0.000 0.987 29 D CA 0.889 54.843 54.000 -0.076 0.000 0.829 29 D CB -0.549 40.212 40.800 -0.064 0.000 0.961 29 D HN 0.358 nan 8.370 nan 0.000 0.460 30 L N 0.882 122.043 121.223 -0.102 0.000 2.093 30 L HA -0.146 4.193 4.340 -0.000 0.000 0.208 30 L C 2.070 178.895 176.870 -0.074 0.000 1.085 30 L CA 1.525 56.315 54.840 -0.084 0.000 0.755 30 L CB -0.434 41.577 42.059 -0.080 0.000 0.904 30 L HN -0.102 nan 8.230 nan 0.000 0.435 31 Q N -0.335 119.413 119.800 -0.087 0.000 2.077 31 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 31 Q C 2.189 178.169 176.000 -0.033 0.000 0.989 31 Q CA 1.978 57.755 55.803 -0.043 0.000 0.853 31 Q CB -0.431 28.298 28.738 -0.015 0.000 0.907 31 Q HN 0.670 nan 8.270 nan 0.000 0.418 32 Q N 0.240 120.018 119.800 -0.037 0.000 2.050 32 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 32 Q C 2.055 178.031 176.000 -0.041 0.000 0.980 32 Q CA 1.226 57.011 55.803 -0.029 0.000 0.840 32 Q CB -0.183 28.539 28.738 -0.026 0.000 0.898 32 Q HN 0.503 nan 8.270 nan 0.000 0.424 33 E N 0.250 120.417 120.200 -0.055 0.000 2.051 33 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 33 E C 2.020 178.561 176.600 -0.097 0.000 0.991 33 E CA 1.211 57.569 56.400 -0.069 0.000 0.799 33 E CB 0.218 29.875 29.700 -0.073 0.000 0.748 33 E HN 0.104 nan 8.360 nan 0.000 0.449 34 V N 0.526 120.378 119.914 -0.104 0.000 2.548 34 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 34 V C 2.303 178.327 176.094 -0.116 0.000 1.055 34 V CA 1.920 64.129 62.300 -0.153 0.000 1.065 34 V CB -0.504 31.243 31.823 -0.126 0.000 0.681 34 V HN 0.347 nan 8.190 nan 0.000 0.462 35 T N -0.169 114.348 114.554 -0.061 0.000 2.746 35 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 35 T C 1.992 176.676 174.700 -0.027 0.000 1.039 35 T CA 2.190 64.272 62.100 -0.031 0.000 1.142 35 T CB -0.360 68.501 68.868 -0.010 0.000 0.866 35 T HN 0.531 nan 8.240 nan 0.000 0.444 36 T N 2.401 116.936 114.554 -0.032 0.000 2.708 36 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 36 T C 1.913 176.610 174.700 -0.005 0.000 1.037 36 T CA 0.976 63.069 62.100 -0.013 0.000 1.146 36 T CB -0.517 68.341 68.868 -0.017 0.000 0.865 36 T HN 0.156 nan 8.240 nan 0.000 0.435 37 L N 1.018 122.202 121.223 -0.064 0.000 2.013 37 L HA -0.046 4.293 4.340 -0.000 0.000 0.212 37 L C 2.129 178.993 176.870 -0.009 0.000 1.073 37 L CA 1.754 56.544 54.840 -0.083 0.000 0.753 37 L CB -0.646 41.208 42.059 -0.342 0.000 0.890 37 L HN 0.257 nan 8.230 nan 0.000 0.432 38 L N -1.505 119.681 121.223 -0.062 0.000 2.156 38 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 38 L C 2.295 179.199 176.870 0.056 0.000 1.095 38 L CA 1.300 56.156 54.840 0.026 0.000 0.770 38 L CB -0.909 41.168 42.059 0.031 0.000 0.914 38 L HN 0.283 nan 8.230 nan 0.000 0.439 39 T N -0.565 114.013 114.554 0.040 0.000 2.777 39 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 39 T C 2.055 176.798 174.700 0.071 0.000 1.040 39 T CA 1.135 63.261 62.100 0.043 0.000 1.141 39 T CB -0.090 68.798 68.868 0.034 0.000 0.868 39 T HN 0.265 nan 8.240 nan 0.000 0.444 40 R N 0.881 121.440 120.500 0.098 0.000 2.073 40 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 40 R C 2.599 178.866 176.300 -0.054 0.000 1.134 40 R CA 1.405 57.573 56.100 0.112 0.000 0.952 40 R CB -0.227 30.224 30.300 0.252 0.000 0.850 40 R HN 0.487 nan 8.270 nan 0.000 0.433 41 E N 0.600 120.745 120.200 -0.090 0.000 2.058 41 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 41 E C 1.907 178.417 176.600 -0.151 0.000 0.997 41 E CA 1.361 57.566 56.400 -0.327 0.000 0.801 41 E CB -0.034 29.725 29.700 0.099 0.000 0.746 41 E HN 0.381 nan 8.360 nan 0.000 0.450 42 A N 0.272 123.072 122.820 -0.033 0.000 1.930 42 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 42 A C 1.989 179.555 177.584 -0.030 0.000 1.175 42 A CA 1.739 53.753 52.037 -0.039 0.000 0.627 42 A CB -0.873 18.119 19.000 -0.014 0.000 0.815 42 A HN 0.554 nan 8.150 nan 0.000 0.443 43 H N -1.311 117.687 119.070 -0.120 0.000 2.321 43 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 43 H C 2.015 177.259 175.328 -0.139 0.000 1.087 43 H CA 1.347 57.328 56.048 -0.112 0.000 1.319 43 H CB -0.043 29.674 29.762 -0.075 0.000 1.379 43 H HN 0.340 nan 8.280 nan 0.000 0.501 44 L N 0.842 122.013 121.223 -0.087 0.000 2.042 44 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 44 L C 2.277 179.019 176.870 -0.213 0.000 1.076 44 L CA 1.393 56.120 54.840 -0.189 0.000 0.749 44 L CB -0.560 41.342 42.059 -0.261 0.000 0.893 44 L HN 0.369 nan 8.230 nan 0.000 0.432 45 L N -1.153 119.917 121.223 -0.255 0.000 2.093 45 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 45 L C 2.152 178.839 176.870 -0.304 0.000 1.085 45 L CA 1.087 55.721 54.840 -0.343 0.000 0.755 45 L CB -0.758 41.065 42.059 -0.392 0.000 0.904 45 L HN 0.241 nan 8.230 nan 0.000 0.435 46 D N 0.487 120.795 120.400 -0.153 0.000 2.178 46 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 46 D C 1.938 178.222 176.300 -0.026 0.000 0.980 46 D CA 1.321 55.291 54.000 -0.050 0.000 0.842 46 D CB -0.033 40.755 40.800 -0.020 0.000 0.948 46 D HN 0.521 nan 8.370 nan 0.000 0.472 47 I N -2.276 118.258 120.570 -0.058 0.000 3.812 47 I HA 0.125 4.295 4.170 -0.000 0.000 0.320 47 I C -0.227 175.772 176.117 -0.197 0.000 1.276 47 I CA 0.048 61.311 61.300 -0.061 0.000 1.164 47 I CB -0.164 37.834 38.000 -0.003 0.000 1.009 47 I HN -0.171 nan 8.210 nan 0.000 0.431 48 Q N 0.585 120.137 119.800 -0.412 0.000 2.502 48 Q HA -0.174 4.165 4.340 -0.000 0.000 0.273 48 Q C 0.505 176.013 176.000 -0.819 0.000 1.127 48 Q CA 0.508 55.779 55.803 -0.888 0.000 0.952 48 Q CB -1.725 26.706 28.738 -0.511 0.000 1.333 48 Q HN 0.783 nan 8.270 nan 0.000 0.494 49 A N 0.031 122.550 122.820 -0.502 0.000 3.118 49 A HA 0.299 4.618 4.320 -0.000 0.000 0.256 49 A C 0.481 177.995 177.584 -0.117 0.000 1.667 49 A CA -0.259 51.637 52.037 -0.235 0.000 1.338 49 A CB -0.647 18.285 19.000 -0.113 0.000 1.127 49 A HN 0.481 nan 8.150 nan 0.000 0.634 50 Y N 0.190 120.496 120.300 0.011 0.000 2.333 50 Y HA -0.199 4.350 4.550 -0.000 0.000 0.290 50 Y C 2.471 178.449 175.900 0.129 0.000 1.144 50 Y CA 1.273 59.404 58.100 0.053 0.000 1.228 50 Y CB 0.076 38.571 38.460 0.057 0.000 0.985 50 Y HN 0.463 nan 8.280 nan 0.000 0.542 51 K N 0.918 121.429 120.400 0.184 0.000 1.978 51 K HA -0.259 4.060 4.320 -0.000 0.000 0.214 51 K C 2.419 179.114 176.600 0.159 0.000 1.049 51 K CA 1.340 57.714 56.287 0.145 0.000 0.939 51 K CB -0.554 32.003 32.500 0.094 0.000 0.721 51 K HN 0.289 nan 8.250 nan 0.000 0.441 52 A N 0.703 123.633 122.820 0.183 0.000 1.971 52 A HA -0.249 4.071 4.320 -0.000 0.000 0.222 52 A C 1.945 179.743 177.584 0.358 0.000 1.182 52 A CA 2.110 54.323 52.037 0.294 0.000 0.649 52 A CB -1.229 17.927 19.000 0.260 0.000 0.818 52 A HN 0.736 nan 8.150 nan 0.000 0.458 53 W N 0.061 121.409 121.300 0.080 0.000 2.355 53 W HA -0.129 4.531 4.660 -0.000 0.000 0.309 53 W C 1.769 178.321 176.519 0.054 0.000 1.206 53 W CA 1.831 59.203 57.345 0.045 0.000 1.284 53 W CB -0.501 28.885 29.460 -0.124 0.000 1.145 53 W HN 0.295 nan 8.180 nan 0.000 0.502 54 L N 1.191 122.392 121.223 -0.036 0.000 2.093 54 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 54 L C 2.375 179.125 176.870 -0.200 0.000 1.085 54 L CA 2.636 57.245 54.840 -0.385 0.000 0.755 54 L CB -1.171 40.716 42.059 -0.285 0.000 0.904 54 L HN 0.250 nan 8.230 nan 0.000 0.435 55 E N -1.923 118.209 120.200 -0.114 0.000 2.072 55 E HA -0.192 4.158 4.350 -0.000 0.000 0.190 55 E C 1.762 178.181 176.600 -0.301 0.000 0.982 55 E CA 1.004 57.274 56.400 -0.216 0.000 0.803 55 E CB -0.010 29.443 29.700 -0.413 0.000 0.755 55 E HN 0.635 nan 8.360 nan 0.000 0.453 56 H N -2.023 117.089 119.070 0.071 0.000 2.639 56 H HA 0.072 4.628 4.556 -0.000 0.000 0.267 56 H C 0.900 176.179 175.328 -0.081 0.000 0.958 56 H CA 0.485 56.549 56.048 0.027 0.000 1.221 56 H CB 0.413 30.233 29.762 0.096 0.000 1.446 56 H HN 0.202 nan 8.280 nan 0.000 0.512 57 F N 0.301 120.220 119.950 -0.052 0.000 2.704 57 F HA 0.191 4.717 4.527 -0.000 0.000 0.304 57 F C 0.503 176.131 175.800 -0.287 0.000 1.094 57 F CA 0.068 58.030 58.000 -0.064 0.000 1.275 57 F CB 1.133 40.111 39.000 -0.036 0.000 1.073 57 F HN -0.248 nan 8.300 nan 0.000 0.586 58 V N 0.483 120.233 119.914 -0.273 0.000 2.540 58 V HA 0.729 4.849 4.120 -0.000 0.000 0.302 58 V C 0.084 176.119 176.094 -0.098 0.000 1.035 58 V CA -1.418 60.663 62.300 -0.364 0.000 0.873 58 V CB 1.158 32.556 31.823 -0.709 0.000 0.992 58 V HN 0.055 nan 8.190 nan 0.000 0.428 59 A N 6.024 128.782 122.820 -0.102 0.000 2.322 59 A HA 0.655 4.975 4.320 -0.000 0.000 0.269 59 A C -1.536 176.017 177.584 -0.052 0.000 1.094 59 A CA -1.345 50.646 52.037 -0.076 0.000 0.807 59 A CB 0.369 19.316 19.000 -0.089 0.000 1.047 59 A HN 0.678 nan 8.150 nan 0.000 0.487 60 P HA -0.201 nan 4.420 nan 0.000 0.216 60 P C 0.971 178.202 177.300 -0.115 0.000 1.150 60 P CA 1.655 64.531 63.100 -0.372 0.000 0.843 60 P CB 0.158 31.648 31.700 -0.350 0.000 0.787 61 E N -0.510 119.649 120.200 -0.067 0.000 2.463 61 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 61 E C 0.663 177.268 176.600 0.008 0.000 1.083 61 E CA -0.419 55.966 56.400 -0.025 0.000 0.872 61 E CB -0.876 28.803 29.700 -0.035 0.000 0.966 61 E HN 0.180 nan 8.360 nan 0.000 0.491 62 I N 2.370 122.958 120.570 0.031 0.000 2.919 62 I HA -0.146 4.024 4.170 -0.000 0.000 0.303 62 I C -0.038 176.116 176.117 0.062 0.000 1.221 62 I CA 0.692 62.008 61.300 0.026 0.000 1.444 62 I CB 0.354 38.364 38.000 0.018 0.000 1.331 62 I HN -0.016 nan 8.210 nan 0.000 0.572 63 K N 7.421 127.860 120.400 0.065 0.000 2.483 63 K HA 0.226 4.545 4.320 -0.000 0.000 0.256 63 K C -1.876 174.811 176.600 0.145 0.000 0.961 63 K CA -0.700 55.651 56.287 0.108 0.000 0.873 63 K CB 0.731 33.283 32.500 0.087 0.000 1.107 63 K HN 0.645 nan 8.250 nan 0.000 0.432 64 Y N 4.086 124.419 120.300 0.056 0.000 2.478 64 Y HA 0.228 4.778 4.550 -0.000 0.000 0.329 64 Y C -1.032 174.930 175.900 0.104 0.000 0.967 64 Y CA -0.342 57.789 58.100 0.052 0.000 1.255 64 Y CB 1.170 39.648 38.460 0.030 0.000 1.103 64 Y HN 0.596 nan 8.280 nan 0.000 0.497 65 Q N 5.239 124.971 119.800 -0.113 0.000 2.337 65 Q HA 0.710 5.050 4.340 -0.000 0.000 0.270 65 Q C -2.113 173.799 176.000 -0.148 0.000 1.043 65 Q CA -0.856 54.964 55.803 0.029 0.000 0.794 65 Q CB 1.936 30.795 28.738 0.201 0.000 1.281 65 Q HN 0.570 nan 8.270 nan 0.000 0.446 66 V N 5.952 125.850 119.914 -0.027 0.000 2.525 66 V HA 0.465 4.585 4.120 -0.000 0.000 0.299 66 V C -0.218 175.870 176.094 -0.009 0.000 1.034 66 V CA -0.677 61.571 62.300 -0.087 0.000 0.863 66 V CB 1.443 33.319 31.823 0.088 0.000 0.999 66 V HN 0.779 nan 8.190 nan 0.000 0.423 67 I N 1.323 121.831 120.570 -0.103 0.000 2.707 67 I HA 0.860 5.030 4.170 -0.000 0.000 0.309 67 I C -0.096 176.056 176.117 0.059 0.000 1.001 67 I CA -0.306 61.001 61.300 0.012 0.000 1.129 67 I CB 2.249 40.292 38.000 0.071 0.000 1.308 67 I HN 0.523 nan 8.210 nan 0.000 0.466 68 S N 3.684 119.433 115.700 0.081 0.000 2.498 68 S HA 0.449 4.919 4.470 -0.000 0.000 0.317 68 S C -0.533 174.122 174.600 0.091 0.000 1.090 68 S CA -0.787 57.474 58.200 0.102 0.000 1.089 68 S CB 0.733 63.988 63.200 0.091 0.000 0.997 68 S HN 0.754 nan 8.310 nan 0.000 0.470 69 R N 3.473 124.029 120.500 0.093 0.000 2.254 69 R HA 0.252 4.591 4.340 -0.000 0.000 0.318 69 R C -0.004 176.341 176.300 0.075 0.000 1.031 69 R CA -0.434 55.718 56.100 0.086 0.000 0.905 69 R CB 0.673 31.025 30.300 0.086 0.000 1.050 69 R HN 0.762 nan 8.270 nan 0.000 0.456 70 E N 3.568 123.813 120.200 0.075 0.000 2.452 70 E HA -0.048 4.302 4.350 -0.000 0.000 0.261 70 E C -0.669 175.968 176.600 0.061 0.000 0.987 70 E CA -0.430 56.012 56.400 0.069 0.000 0.926 70 E CB 0.571 30.322 29.700 0.086 0.000 0.934 70 E HN 0.301 nan 8.360 nan 0.000 0.452 71 L N 5.664 126.914 121.223 0.045 0.000 2.369 71 L HA 0.190 4.529 4.340 -0.000 0.000 0.279 71 L C 0.269 177.154 176.870 0.025 0.000 1.108 71 L CA 0.681 55.541 54.840 0.033 0.000 0.852 71 L CB 0.253 42.324 42.059 0.021 0.000 1.169 71 L HN 0.510 nan 8.230 nan 0.000 0.452 72 R N 1.465 121.985 120.500 0.032 0.000 2.803 72 R HA 0.413 4.753 4.340 -0.000 0.000 0.276 72 R C -0.322 175.989 176.300 0.017 0.000 0.978 72 R CA -0.824 55.292 56.100 0.028 0.000 0.939 72 R CB 1.814 32.154 30.300 0.066 0.000 1.179 72 R HN 0.526 nan 8.270 nan 0.000 0.472 73 S N 0.178 115.881 115.700 0.005 0.000 2.549 73 S HA -0.019 4.451 4.470 -0.000 0.000 0.283 73 S C 1.378 175.988 174.600 0.017 0.000 1.320 73 S CA -0.020 58.182 58.200 0.004 0.000 1.058 73 S CB 0.564 63.760 63.200 -0.006 0.000 0.882 73 S HN 0.626 nan 8.310 nan 0.000 0.498 74 T N 1.325 115.887 114.554 0.014 0.000 3.025 74 T HA -0.081 4.268 4.350 -0.000 0.000 0.270 74 T C 1.393 176.103 174.700 0.018 0.000 1.126 74 T CA 1.187 63.297 62.100 0.017 0.000 1.105 74 T CB -0.428 68.447 68.868 0.013 0.000 0.884 74 T HN 0.676 nan 8.240 nan 0.000 0.522 75 S N -0.411 115.297 115.700 0.015 0.000 2.559 75 S HA 0.289 4.759 4.470 -0.000 0.000 0.226 75 S C 0.206 174.818 174.600 0.020 0.000 1.000 75 S CA -0.760 57.449 58.200 0.015 0.000 0.948 75 S CB 0.020 63.225 63.200 0.009 0.000 0.870 75 S HN 0.568 nan 8.310 nan 0.000 0.497 76 E N 2.151 122.366 120.200 0.026 0.000 2.546 76 E HA 0.243 4.593 4.350 -0.000 0.000 0.227 76 E C 0.870 177.509 176.600 0.065 0.000 1.009 76 E CA -0.438 55.983 56.400 0.036 0.000 0.813 76 E CB 0.785 30.495 29.700 0.017 0.000 1.269 76 E HN 0.527 nan 8.360 nan 0.000 0.432 77 R N 2.402 122.937 120.500 0.057 0.000 2.115 77 R HA -0.128 4.211 4.340 -0.000 0.000 0.230 77 R C 1.528 177.868 176.300 0.066 0.000 1.111 77 R CA 1.030 57.163 56.100 0.055 0.000 0.976 77 R CB -0.151 30.171 30.300 0.037 0.000 0.870 77 R HN 0.217 nan 8.270 nan 0.000 0.445 78 R N -0.104 120.442 120.500 0.077 0.000 2.092 78 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 78 R C 0.326 176.694 176.300 0.113 0.000 1.119 78 R CA 0.710 56.858 56.100 0.079 0.000 0.970 78 R CB -0.783 29.563 30.300 0.076 0.000 0.864 78 R HN 0.176 nan 8.270 nan 0.000 0.440 79 Y N 2.949 123.254 120.300 0.009 0.000 2.531 79 Y HA -0.003 4.547 4.550 -0.000 0.000 0.347 79 Y C 0.581 176.487 175.900 0.011 0.000 1.024 79 Y CA 0.076 58.181 58.100 0.010 0.000 1.306 79 Y CB 0.658 39.124 38.460 0.010 0.000 1.149 79 Y HN 0.011 nan 8.280 nan 0.000 0.527 80 Q N 5.662 125.308 119.800 -0.256 0.000 2.194 80 Q HA 0.198 4.537 4.340 -0.000 0.000 0.214 80 Q C -0.130 175.722 176.000 -0.246 0.000 0.838 80 Q CA -0.059 55.641 55.803 -0.172 0.000 0.972 80 Q CB 0.575 29.253 28.738 -0.099 0.000 1.131 80 Q HN 0.707 nan 8.270 nan 0.000 0.498 81 L N 1.745 122.669 121.223 -0.498 0.000 2.483 81 L HA 0.063 4.402 4.340 -0.000 0.000 0.275 81 L C 1.004 177.786 176.870 -0.147 0.000 1.220 81 L CA -0.309 54.327 54.840 -0.342 0.000 0.833 81 L CB 0.067 41.853 42.059 -0.455 0.000 1.102 81 L HN 0.077 nan 8.230 nan 0.000 0.490 82 N N 2.083 120.741 118.700 -0.070 0.000 2.294 82 N HA -0.124 4.615 4.740 -0.000 0.000 0.263 82 N C 0.195 175.722 175.510 0.028 0.000 1.281 82 N CA 0.168 53.212 53.050 -0.010 0.000 0.846 82 N CB 0.610 39.099 38.487 0.004 0.000 1.061 82 N HN 0.574 nan 8.380 nan 0.000 0.478 83 D N 1.360 121.789 120.400 0.047 0.000 2.363 83 D HA 0.163 4.803 4.640 -0.000 0.000 0.214 83 D C -0.446 175.901 176.300 0.078 0.000 1.093 83 D CA -0.249 53.797 54.000 0.077 0.000 0.837 83 D CB 0.077 40.927 40.800 0.083 0.000 0.948 83 D HN 0.374 nan 8.370 nan 0.000 0.507 84 A N 0.189 123.053 122.820 0.074 0.000 2.374 84 A HA 0.597 4.917 4.320 -0.000 0.000 0.305 84 A C -1.154 176.475 177.584 0.075 0.000 1.053 84 A CA -0.834 51.255 52.037 0.086 0.000 0.726 84 A CB 2.250 21.317 19.000 0.111 0.000 1.229 84 A HN 0.104 nan 8.150 nan 0.000 0.431 85 V N 2.928 122.884 119.914 0.070 0.000 2.483 85 V HA 0.392 4.512 4.120 -0.000 0.000 0.295 85 V C -0.718 175.413 176.094 0.062 0.000 1.035 85 V CA -0.969 61.365 62.300 0.057 0.000 0.896 85 V CB 1.577 33.425 31.823 0.042 0.000 0.986 85 V HN 0.841 nan 8.190 nan 0.000 0.447 86 N N 6.444 125.179 118.700 0.059 0.000 2.439 86 N HA 0.258 4.998 4.740 -0.000 0.000 0.243 86 N C 0.908 176.439 175.510 0.035 0.000 1.088 86 N CA -0.049 53.043 53.050 0.070 0.000 0.940 86 N CB 1.415 39.953 38.487 0.085 0.000 1.180 86 N HN 0.657 nan 8.380 nan 0.000 0.505 87 L N 1.328 122.570 121.223 0.032 0.000 2.093 87 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 87 L C -0.032 176.750 176.870 -0.145 0.000 1.085 87 L CA 1.202 56.010 54.840 -0.052 0.000 0.755 87 L CB -0.185 41.856 42.059 -0.029 0.000 0.904 87 L HN 0.422 nan 8.230 nan 0.000 0.435 88 Y N -0.990 119.331 120.300 0.035 0.000 2.462 88 Y HA 0.390 4.939 4.550 -0.000 0.000 0.346 88 Y C -0.226 175.735 175.900 0.102 0.000 0.976 88 Y CA -1.039 57.121 58.100 0.100 0.000 1.044 88 Y CB 1.589 40.176 38.460 0.212 0.000 1.230 88 Y HN -0.155 nan 8.280 nan 0.000 0.455 89 N N 2.125 120.994 118.700 0.282 0.000 2.824 89 N HA 0.118 4.858 4.740 -0.000 0.000 0.224 89 N C -1.977 173.656 175.510 0.205 0.000 1.418 89 N CA -0.311 52.870 53.050 0.218 0.000 0.743 89 N CB 0.449 39.025 38.487 0.149 0.000 1.395 89 N HN 0.514 nan 8.380 nan 0.000 0.548 90 E N 0.588 120.949 120.200 0.269 0.000 2.179 90 E HA 0.320 4.670 4.350 -0.000 0.000 0.275 90 E C 0.090 176.787 176.600 0.163 0.000 0.945 90 E CA -0.633 55.897 56.400 0.217 0.000 0.792 90 E CB 1.459 31.320 29.700 0.269 0.000 1.125 90 E HN 0.673 nan 8.360 nan 0.000 0.397 91 N N 0.705 119.474 118.700 0.114 0.000 2.476 91 N HA 0.005 4.745 4.740 -0.000 0.000 0.287 91 N C 0.798 176.365 175.510 0.094 0.000 1.262 91 N CA -0.424 52.688 53.050 0.104 0.000 0.980 91 N CB 0.161 38.702 38.487 0.091 0.000 1.163 91 N HN 0.452 nan 8.380 nan 0.000 0.592 92 Y N -0.926 119.362 120.300 -0.020 0.000 2.181 92 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 92 Y C 2.569 178.451 175.900 -0.030 0.000 1.146 92 Y CA 2.282 60.351 58.100 -0.052 0.000 1.164 92 Y CB -0.132 38.285 38.460 -0.071 0.000 0.982 92 Y HN 0.694 nan 8.280 nan 0.000 0.515 93 Q N 0.502 120.401 119.800 0.166 0.000 2.124 93 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 93 Q C 2.003 178.020 176.000 0.029 0.000 0.977 93 Q CA 2.180 58.040 55.803 0.094 0.000 0.850 93 Q CB -0.294 28.494 28.738 0.084 0.000 0.901 93 Q HN 0.608 nan 8.270 nan 0.000 0.429 94 Q N -0.581 119.239 119.800 0.033 0.000 2.119 94 Q HA -0.046 4.294 4.340 -0.000 0.000 0.201 94 Q C 2.113 178.125 176.000 0.020 0.000 0.972 94 Q CA 1.334 57.157 55.803 0.033 0.000 0.847 94 Q CB -0.055 28.720 28.738 0.060 0.000 0.903 94 Q HN 0.384 nan 8.270 nan 0.000 0.433 95 L N 0.658 121.860 121.223 -0.036 0.000 2.056 95 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 95 L C 2.517 179.333 176.870 -0.089 0.000 1.078 95 L CA 1.143 55.937 54.840 -0.077 0.000 0.749 95 L CB -0.422 41.474 42.059 -0.272 0.000 0.901 95 L HN 0.191 nan 8.230 nan 0.000 0.433 96 K N 0.257 120.565 120.400 -0.153 0.000 2.032 96 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 96 K C 2.020 178.615 176.600 -0.008 0.000 1.048 96 K CA 1.675 57.908 56.287 -0.090 0.000 0.927 96 K CB -0.052 32.422 32.500 -0.043 0.000 0.712 96 K HN 0.077 nan 8.250 nan 0.000 0.441 97 V N 1.314 121.230 119.914 0.004 0.000 2.287 97 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 97 V C 2.416 178.533 176.094 0.037 0.000 1.053 97 V CA 1.952 64.263 62.300 0.017 0.000 1.027 97 V CB -0.505 31.321 31.823 0.004 0.000 0.646 97 V HN 0.364 nan 8.190 nan 0.000 0.447 98 R N -0.623 119.904 120.500 0.045 0.000 2.096 98 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 98 R C 2.224 178.572 176.300 0.080 0.000 1.127 98 R CA 1.313 57.453 56.100 0.065 0.000 0.968 98 R CB -0.488 29.873 30.300 0.101 0.000 0.861 98 R HN 0.404 nan 8.270 nan 0.000 0.440 99 V N 1.318 121.287 119.914 0.092 0.000 2.358 99 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 99 V C 2.226 178.364 176.094 0.073 0.000 1.047 99 V CA 1.663 64.014 62.300 0.085 0.000 1.035 99 V CB -0.370 31.513 31.823 0.100 0.000 0.658 99 V HN 0.274 nan 8.190 nan 0.000 0.452 100 E N -0.296 119.940 120.200 0.060 0.000 2.058 100 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 100 E C 2.173 178.797 176.600 0.041 0.000 0.997 100 E CA 1.636 58.063 56.400 0.047 0.000 0.801 100 E CB -0.608 29.115 29.700 0.038 0.000 0.746 100 E HN 0.763 nan 8.360 nan 0.000 0.450 101 H N 0.704 119.749 119.070 -0.041 0.000 2.387 101 H HA -0.125 4.430 4.556 -0.000 0.000 0.299 101 H C 1.871 177.156 175.328 -0.071 0.000 1.099 101 H CA 1.410 57.416 56.048 -0.070 0.000 1.315 101 H CB 0.431 30.145 29.762 -0.080 0.000 1.380 101 H HN 0.057 nan 8.280 nan 0.000 0.513 102 Q N 0.523 120.241 119.800 -0.136 0.000 2.135 102 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 102 Q C 2.386 178.346 176.000 -0.067 0.000 0.981 102 Q CA 1.748 57.466 55.803 -0.140 0.000 0.856 102 Q CB -0.248 28.460 28.738 -0.050 0.000 0.902 102 Q HN 0.729 nan 8.270 nan 0.000 0.425 103 M N -1.296 118.292 119.600 -0.021 0.000 2.356 103 M HA 0.275 4.754 4.480 -0.000 0.000 0.262 103 M C -0.185 176.083 176.300 -0.054 0.000 1.097 103 M CA -0.062 55.239 55.300 0.000 0.000 0.991 103 M CB 0.494 33.126 32.600 0.052 0.000 1.450 103 M HN -0.272 nan 8.290 nan 0.000 0.495 104 D N 4.001 124.332 120.400 -0.114 0.000 2.351 104 D HA 0.164 4.803 4.640 -0.000 0.000 0.251 104 D C -1.640 174.550 176.300 -0.184 0.000 1.137 104 D CA -1.291 52.625 54.000 -0.140 0.000 0.879 104 D CB 1.796 42.492 40.800 -0.173 0.000 1.181 104 D HN 0.120 nan 8.370 nan 0.000 0.448 105 P HA -0.111 nan 4.420 nan 0.000 0.228 105 P C 0.491 177.627 177.300 -0.272 0.000 1.151 105 P CA 0.950 63.967 63.100 -0.139 0.000 0.770 105 P CB 0.324 31.983 31.700 -0.068 0.000 0.786 106 Q N -0.835 118.692 119.800 -0.454 0.000 2.246 106 Q HA 0.078 4.418 4.340 -0.000 0.000 0.202 106 Q C 0.498 175.676 176.000 -1.369 0.000 0.883 106 Q CA -0.309 54.860 55.803 -1.057 0.000 0.952 106 Q CB -0.166 28.104 28.738 -0.780 0.000 1.078 106 Q HN 0.113 nan 8.270 nan 0.000 0.493 107 N N 0.365 118.619 118.700 -0.743 0.000 2.421 107 N HA -0.049 4.691 4.740 -0.000 0.000 0.260 107 N C -0.096 175.173 175.510 -0.402 0.000 1.173 107 N CA 0.097 52.786 53.050 -0.602 0.000 0.960 107 N CB 0.154 38.352 38.487 -0.480 0.000 1.273 107 N HN 0.282 nan 8.380 nan 0.000 0.497 108 W N 2.934 124.218 121.300 -0.027 0.000 2.374 108 W HA -0.056 4.603 4.660 -0.000 0.000 0.288 108 W C 2.177 178.683 176.519 -0.021 0.000 1.218 108 W CA 0.476 57.812 57.345 -0.016 0.000 1.245 108 W CB -0.223 29.234 29.460 -0.004 0.000 1.126 108 W HN 0.613 nan 8.180 nan 0.000 0.545 109 A N 0.880 123.784 122.820 0.140 0.000 2.019 109 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 109 A C 1.592 179.196 177.584 0.034 0.000 1.164 109 A CA 1.576 53.659 52.037 0.076 0.000 0.644 109 A CB -0.635 18.395 19.000 0.051 0.000 0.805 109 A HN 0.235 nan 8.150 nan 0.000 0.449 110 N N 0.186 118.890 118.700 0.006 0.000 2.383 110 N HA 0.025 4.765 4.740 -0.000 0.000 0.192 110 N C -0.408 175.117 175.510 0.024 0.000 1.141 110 N CA 0.207 53.262 53.050 0.008 0.000 0.851 110 N CB -0.197 38.279 38.487 -0.019 0.000 0.976 110 N HN 0.465 nan 8.380 nan 0.000 0.465 111 N N 0.719 119.449 118.700 0.049 0.000 2.399 111 N HA 0.359 5.099 4.740 -0.000 0.000 0.284 111 N C -2.778 172.762 175.510 0.049 0.000 1.025 111 N CA -1.722 51.362 53.050 0.057 0.000 0.885 111 N CB 1.616 40.161 38.487 0.097 0.000 1.339 111 N HN -0.154 nan 8.380 nan 0.000 0.487 112 P HA 0.106 nan 4.420 nan 0.000 0.272 112 P C -0.525 176.780 177.300 0.009 0.000 1.230 112 P CA -0.272 62.838 63.100 0.017 0.000 0.788 112 P CB 0.535 32.239 31.700 0.007 0.000 0.949 113 K N 2.145 122.552 120.400 0.012 0.000 2.511 113 K HA 0.005 4.325 4.320 -0.000 0.000 0.280 113 K C 0.172 176.768 176.600 -0.006 0.000 1.008 113 K CA -0.186 56.110 56.287 0.016 0.000 1.050 113 K CB 0.006 32.519 32.500 0.021 0.000 0.889 113 K HN 0.251 nan 8.250 nan 0.000 0.484 114 I N 4.116 124.681 120.570 -0.008 0.000 2.836 114 I HA 0.076 4.245 4.170 -0.000 0.000 0.285 114 I C 0.742 176.779 176.117 -0.133 0.000 1.174 114 I CA 0.188 61.416 61.300 -0.120 0.000 1.405 114 I CB 0.449 38.345 38.000 -0.173 0.000 1.385 114 I HN 0.586 nan 8.210 nan 0.000 0.594 115 R N 4.807 125.154 120.500 -0.256 0.000 2.343 115 R HA 0.518 4.858 4.340 -0.000 0.000 0.320 115 R C -1.247 174.879 176.300 -0.291 0.000 0.956 115 R CA -0.566 55.446 56.100 -0.146 0.000 0.836 115 R CB 1.142 31.419 30.300 -0.039 0.000 1.151 115 R HN 0.299 nan 8.270 nan 0.000 0.450 116 F N 0.290 120.267 119.950 0.046 0.000 2.495 116 F HA 0.462 4.989 4.527 -0.000 0.000 0.327 116 F C 0.414 176.235 175.800 0.035 0.000 1.103 116 F CA -0.481 57.554 58.000 0.057 0.000 0.949 116 F CB 2.408 41.418 39.000 0.017 0.000 1.142 116 F HN 0.187 nan 8.300 nan 0.000 0.457 117 T N 2.938 117.643 114.554 0.251 0.000 2.937 117 T HA 0.494 4.844 4.350 -0.000 0.000 0.297 117 T C -0.568 174.073 174.700 -0.098 0.000 0.991 117 T CA -0.875 61.223 62.100 -0.003 0.000 0.990 117 T CB 1.320 70.168 68.868 -0.034 0.000 0.991 117 T HN 0.438 nan 8.240 nan 0.000 0.440 118 R N 1.778 122.097 120.500 -0.302 0.000 2.514 118 R HA 0.633 4.973 4.340 -0.000 0.000 0.301 118 R C -1.252 174.778 176.300 -0.451 0.000 0.962 118 R CA -0.702 55.281 56.100 -0.196 0.000 0.882 118 R CB 1.422 31.684 30.300 -0.062 0.000 1.143 118 R HN 0.496 nan 8.270 nan 0.000 0.452 119 F N 2.069 122.045 119.950 0.044 0.000 2.445 119 F HA 0.351 4.878 4.527 -0.000 0.000 0.348 119 F C -0.198 175.628 175.800 0.044 0.000 1.125 119 F CA -1.008 57.011 58.000 0.033 0.000 0.983 119 F CB 1.623 40.639 39.000 0.025 0.000 1.198 119 F HN 0.042 nan 8.300 nan 0.000 0.436 120 V N 2.654 122.665 119.914 0.162 0.000 2.398 120 V HA 0.714 4.834 4.120 -0.000 0.000 0.286 120 V C 0.018 176.181 176.094 0.115 0.000 1.026 120 V CA -0.425 61.950 62.300 0.126 0.000 0.868 120 V CB 1.732 33.607 31.823 0.087 0.000 0.982 120 V HN 0.882 nan 8.190 nan 0.000 0.443 121 T N 0.557 115.175 114.554 0.107 0.000 2.812 121 T HA 0.453 4.803 4.350 -0.000 0.000 0.294 121 T C -0.003 174.735 174.700 0.062 0.000 1.159 121 T CA -0.650 61.500 62.100 0.084 0.000 1.008 121 T CB 1.642 70.565 68.868 0.091 0.000 1.289 121 T HN 0.663 nan 8.240 nan 0.000 0.514 122 N N -0.249 118.479 118.700 0.046 0.000 2.740 122 N HA -0.125 4.615 4.740 -0.000 0.000 0.248 122 N C -0.379 175.133 175.510 0.004 0.000 1.062 122 N CA 0.372 53.439 53.050 0.028 0.000 0.704 122 N CB -1.099 37.410 38.487 0.036 0.000 0.968 122 N HN 0.589 nan 8.380 nan 0.000 0.547 123 V N 1.209 121.128 119.914 0.009 0.000 2.572 123 V HA 0.173 4.293 4.120 -0.000 0.000 0.291 123 V C 0.891 176.967 176.094 -0.030 0.000 1.039 123 V CA 0.576 62.872 62.300 -0.007 0.000 1.055 123 V CB 1.496 33.323 31.823 0.008 0.000 0.969 123 V HN 0.193 nan 8.190 nan 0.000 0.482 124 T N 4.215 118.716 114.554 -0.089 0.000 2.928 124 T HA 0.737 5.087 4.350 -0.000 0.000 0.296 124 T C -0.333 174.352 174.700 -0.025 0.000 1.000 124 T CA -0.314 61.719 62.100 -0.111 0.000 0.989 124 T CB 1.710 70.393 68.868 -0.309 0.000 1.005 124 T HN 0.940 nan 8.240 nan 0.000 0.442 125 A N 2.078 125.009 122.820 0.186 0.000 2.413 125 A HA 1.038 5.358 4.320 -0.000 0.000 0.307 125 A C -0.943 176.847 177.584 0.343 0.000 1.087 125 A CA -0.970 51.248 52.037 0.302 0.000 0.750 125 A CB 1.586 20.659 19.000 0.122 0.000 1.296 125 A HN 1.311 nan 8.150 nan 0.000 0.423 126 A N 1.167 124.167 122.820 0.300 0.000 2.488 126 A HA 0.626 4.945 4.320 -0.000 0.000 0.295 126 A C -0.570 177.087 177.584 0.122 0.000 1.045 126 A CA -0.576 51.525 52.037 0.106 0.000 0.703 126 A CB 0.914 19.853 19.000 -0.102 0.000 1.271 126 A HN 0.895 nan 8.150 nan 0.000 0.400 127 K N 1.579 122.017 120.400 0.062 0.000 2.401 127 K HA 0.147 4.467 4.320 -0.000 0.000 0.278 127 K C -0.185 176.477 176.600 0.104 0.000 1.018 127 K CA 0.028 56.352 56.287 0.061 0.000 0.981 127 K CB 0.361 32.872 32.500 0.018 0.000 0.933 127 K HN 0.772 nan 8.250 nan 0.000 0.477 128 D N 2.635 123.116 120.400 0.134 0.000 2.455 128 D HA -0.032 4.608 4.640 -0.000 0.000 0.241 128 D C 0.615 176.960 176.300 0.074 0.000 1.138 128 D CA 0.084 54.195 54.000 0.185 0.000 0.877 128 D CB 0.834 41.727 40.800 0.155 0.000 1.187 128 D HN 0.342 nan 8.370 nan 0.000 0.451 129 K N 1.517 121.945 120.400 0.047 0.000 2.365 129 K HA 0.004 4.324 4.320 -0.000 0.000 0.199 129 K C 1.267 177.878 176.600 0.018 0.000 1.045 129 K CA 0.467 56.763 56.287 0.016 0.000 0.962 129 K CB 0.169 32.668 32.500 -0.003 0.000 0.759 129 K HN 0.275 nan 8.250 nan 0.000 0.469 130 S N 0.090 115.808 115.700 0.029 0.000 2.506 130 S HA 0.169 4.638 4.470 -0.000 0.000 0.230 130 S C 0.730 175.340 174.600 0.018 0.000 1.066 130 S CA -0.010 58.202 58.200 0.021 0.000 0.940 130 S CB 0.541 63.754 63.200 0.022 0.000 0.818 130 S HN 0.269 nan 8.310 nan 0.000 0.518 131 A N 2.913 125.747 122.820 0.023 0.000 2.511 131 A HA 0.536 4.855 4.320 -0.000 0.000 0.340 131 A C -1.972 175.616 177.584 0.007 0.000 1.396 131 A CA -1.541 50.503 52.037 0.011 0.000 0.887 131 A CB 0.558 19.561 19.000 0.005 0.000 1.145 131 A HN 0.145 nan 8.150 nan 0.000 0.497 132 P HA -0.143 nan 4.420 nan 0.000 0.226 132 P C 0.654 177.952 177.300 -0.002 0.000 1.153 132 P CA 1.055 64.157 63.100 0.003 0.000 0.777 132 P CB 0.335 32.035 31.700 -0.000 0.000 0.794 133 E N -0.759 119.438 120.200 -0.005 0.000 2.418 133 E HA 0.015 4.365 4.350 -0.000 0.000 0.197 133 E C 0.665 177.263 176.600 -0.003 0.000 1.026 133 E CA 0.161 56.559 56.400 -0.005 0.000 0.862 133 E CB -0.016 29.680 29.700 -0.007 0.000 0.799 133 E HN 0.250 nan 8.360 nan 0.000 0.518 134 I N 2.101 122.659 120.570 -0.020 0.000 2.342 134 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 134 I C -0.146 175.926 176.117 -0.075 0.000 1.010 134 I CA -0.274 60.991 61.300 -0.058 0.000 1.308 134 I CB 0.886 38.818 38.000 -0.113 0.000 1.400 134 I HN -0.029 nan 8.210 nan 0.000 0.488 135 L N 6.774 127.978 121.223 -0.032 0.000 2.305 135 L HA 0.377 4.717 4.340 -0.000 0.000 0.284 135 L C -0.391 176.492 176.870 0.023 0.000 1.013 135 L CA -0.760 54.096 54.840 0.027 0.000 0.819 135 L CB 0.973 43.085 42.059 0.088 0.000 1.227 135 L HN 0.484 nan 8.230 nan 0.000 0.417 136 H N 1.958 121.139 119.070 0.186 0.000 2.646 136 H HA 0.472 5.027 4.556 -0.000 0.000 0.325 136 H C -0.505 175.101 175.328 0.462 0.000 1.075 136 H CA -0.105 56.110 56.048 0.277 0.000 1.421 136 H CB 1.355 31.169 29.762 0.087 0.000 1.461 136 H HN 0.221 nan 8.280 nan 0.000 0.525 137 V N 3.985 124.246 119.914 0.579 0.000 2.709 137 V HA 0.439 4.559 4.120 -0.000 0.000 0.308 137 V C -0.362 175.897 176.094 0.275 0.000 1.062 137 V CA -0.972 61.572 62.300 0.407 0.000 0.901 137 V CB 2.068 34.106 31.823 0.359 0.000 1.003 137 V HN 0.730 nan 8.190 nan 0.000 0.425 138 R N 2.700 123.177 120.500 -0.039 0.000 2.532 138 R HA 0.781 5.121 4.340 -0.000 0.000 0.297 138 R C -0.913 175.349 176.300 -0.064 0.000 0.984 138 R CA -0.098 55.926 56.100 -0.127 0.000 0.884 138 R CB 1.983 31.951 30.300 -0.552 0.000 1.182 138 R HN 0.950 nan 8.270 nan 0.000 0.442 139 S N 2.693 118.415 115.700 0.037 0.000 2.556 139 S HA 0.509 4.979 4.470 -0.000 0.000 0.271 139 S C -1.357 173.292 174.600 0.082 0.000 1.135 139 S CA -1.166 57.068 58.200 0.056 0.000 0.858 139 S CB 1.729 64.983 63.200 0.091 0.000 1.114 139 S HN 0.606 nan 8.310 nan 0.000 0.468 140 N N 0.635 119.385 118.700 0.083 0.000 2.456 140 N HA 0.723 5.463 4.740 -0.000 0.000 0.296 140 N C -1.330 174.257 175.510 0.129 0.000 1.102 140 N CA -0.537 52.576 53.050 0.105 0.000 0.924 140 N CB 1.496 40.041 38.487 0.098 0.000 1.186 140 N HN 0.722 nan 8.380 nan 0.000 0.492 141 L N 1.861 123.172 121.223 0.147 0.000 2.410 141 L HA 0.618 4.958 4.340 -0.000 0.000 0.270 141 L C -1.331 175.637 176.870 0.164 0.000 0.983 141 L CA -0.422 54.516 54.840 0.163 0.000 0.822 141 L CB 1.271 43.423 42.059 0.155 0.000 1.285 141 L HN 0.482 nan 8.230 nan 0.000 0.409 142 I N 5.783 126.460 120.570 0.179 0.000 2.354 142 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 142 I C -0.870 175.409 176.117 0.271 0.000 0.989 142 I CA -0.544 60.797 61.300 0.070 0.000 1.188 142 I CB 1.769 39.744 38.000 -0.042 0.000 1.342 142 I HN 0.511 nan 8.210 nan 0.000 0.457 143 L N 6.754 128.115 121.223 0.229 0.000 2.349 143 L HA 0.453 4.793 4.340 -0.000 0.000 0.278 143 L C -0.778 176.346 176.870 0.424 0.000 0.996 143 L CA -0.498 54.550 54.840 0.347 0.000 0.825 143 L CB 1.172 43.403 42.059 0.287 0.000 1.243 143 L HN 0.619 nan 8.230 nan 0.000 0.412 144 H N 6.200 125.462 119.070 0.319 0.000 2.519 144 H HA 0.384 4.940 4.556 -0.000 0.000 0.316 144 H C -1.381 174.053 175.328 0.176 0.000 1.065 144 H CA -0.648 55.541 56.048 0.235 0.000 1.264 144 H CB 1.315 31.236 29.762 0.264 0.000 1.413 144 H HN 0.671 nan 8.280 nan 0.000 0.465 145 R N 3.933 124.320 120.500 -0.189 0.000 2.480 145 R HA 0.616 4.956 4.340 -0.000 0.000 0.306 145 R C -1.807 174.228 176.300 -0.441 0.000 0.958 145 R CA -0.728 55.188 56.100 -0.307 0.000 0.861 145 R CB 1.127 31.360 30.300 -0.111 0.000 1.171 145 R HN 0.638 nan 8.270 nan 0.000 0.445 146 A N 5.094 127.682 122.820 -0.386 0.000 2.371 146 A HA 0.740 5.060 4.320 -0.000 0.000 0.311 146 A C -1.024 176.438 177.584 -0.203 0.000 1.068 146 A CA -0.880 51.006 52.037 -0.252 0.000 0.744 146 A CB 1.145 20.094 19.000 -0.085 0.000 1.239 146 A HN 0.959 nan 8.150 nan 0.000 0.435 147 R N 1.441 121.847 120.500 -0.157 0.000 2.716 147 R HA 0.664 5.003 4.340 -0.000 0.000 0.271 147 R C -0.723 175.524 176.300 -0.089 0.000 1.028 147 R CA -1.018 55.008 56.100 -0.123 0.000 0.883 147 R CB 0.640 30.854 30.300 -0.143 0.000 1.250 147 R HN 0.519 nan 8.270 nan 0.000 0.465 148 R N 1.074 121.537 120.500 -0.062 0.000 3.525 148 R HA -0.257 4.082 4.340 -0.000 0.000 0.276 148 R C -0.402 175.876 176.300 -0.037 0.000 1.116 148 R CA 1.481 57.554 56.100 -0.046 0.000 0.745 148 R CB -2.131 28.135 30.300 -0.057 0.000 1.185 148 R HN 1.131 nan 8.270 nan 0.000 0.454 149 E N -2.614 117.568 120.200 -0.030 0.000 4.512 149 E HA -0.329 4.021 4.350 -0.000 0.000 0.162 149 E C 0.270 176.862 176.600 -0.014 0.000 1.118 149 E CA 1.995 58.385 56.400 -0.016 0.000 2.523 149 E CB -1.189 28.504 29.700 -0.011 0.000 1.694 149 E HN 0.656 nan 8.360 nan 0.000 0.524 150 N N 0.515 119.203 118.700 -0.020 0.000 2.232 150 N HA 0.080 4.820 4.740 -0.000 0.000 0.240 150 N C -0.548 174.951 175.510 -0.018 0.000 1.307 150 N CA -0.092 52.952 53.050 -0.010 0.000 0.859 150 N CB 0.512 38.998 38.487 -0.001 0.000 1.260 150 N HN 0.215 nan 8.380 nan 0.000 0.501 151 Q N 1.128 120.898 119.800 -0.050 0.000 2.296 151 Q HA 0.503 4.843 4.340 -0.000 0.000 0.257 151 Q C -1.372 174.571 176.000 -0.095 0.000 0.942 151 Q CA -0.459 55.298 55.803 -0.076 0.000 0.939 151 Q CB 1.003 29.643 28.738 -0.163 0.000 1.198 151 Q HN 0.057 nan 8.270 nan 0.000 0.429 152 V N 4.684 124.556 119.914 -0.071 0.000 2.623 152 V HA 0.396 4.515 4.120 -0.000 0.000 0.304 152 V C -1.025 174.999 176.094 -0.118 0.000 1.054 152 V CA -0.854 61.361 62.300 -0.143 0.000 0.882 152 V CB 2.093 33.867 31.823 -0.081 0.000 1.002 152 V HN 0.823 nan 8.190 nan 0.000 0.424 153 D N 3.210 123.497 120.400 -0.188 0.000 2.646 153 D HA 0.614 5.253 4.640 -0.000 0.000 0.245 153 D C -1.010 175.122 176.300 -0.280 0.000 1.099 153 D CA -0.245 53.622 54.000 -0.221 0.000 0.849 153 D CB 2.970 43.659 40.800 -0.184 0.000 1.448 153 D HN 0.269 nan 8.370 nan 0.000 0.489 154 V N 2.420 122.134 119.914 -0.333 0.000 2.444 154 V HA 0.444 4.564 4.120 -0.000 0.000 0.294 154 V C -0.649 175.221 176.094 -0.373 0.000 1.022 154 V CA -0.754 61.413 62.300 -0.223 0.000 0.850 154 V CB 0.979 32.751 31.823 -0.084 0.000 0.992 154 V HN 0.340 nan 8.190 nan 0.000 0.426 155 F N 3.753 123.671 119.950 -0.055 0.000 2.458 155 F HA 0.734 5.261 4.527 -0.000 0.000 0.330 155 F C -0.477 175.255 175.800 -0.115 0.000 1.082 155 F CA -0.737 57.338 58.000 0.124 0.000 0.995 155 F CB 1.596 40.721 39.000 0.209 0.000 1.170 155 F HN 0.343 nan 8.300 nan 0.000 0.478 156 Y N 1.141 121.650 120.300 0.349 0.000 2.373 156 Y HA 0.732 5.282 4.550 -0.000 0.000 0.336 156 Y C -0.234 175.671 175.900 0.009 0.000 0.979 156 Y CA -1.106 57.074 58.100 0.134 0.000 1.080 156 Y CB 1.985 40.456 38.460 0.018 0.000 1.190 156 Y HN 0.761 nan 8.280 nan 0.000 0.446 157 A N 1.195 124.127 122.820 0.187 0.000 2.604 157 A HA 0.803 5.123 4.320 -0.000 0.000 0.295 157 A C -1.235 176.409 177.584 0.100 0.000 1.067 157 A CA -0.838 51.258 52.037 0.099 0.000 0.683 157 A CB 1.350 20.476 19.000 0.210 0.000 1.281 157 A HN 0.494 nan 8.150 nan 0.000 0.407 158 T N 1.850 116.446 114.554 0.069 0.000 2.758 158 T HA 0.520 4.869 4.350 -0.000 0.000 0.285 158 T C -0.277 174.480 174.700 0.095 0.000 0.981 158 T CA -0.187 61.965 62.100 0.087 0.000 0.965 158 T CB 0.549 69.469 68.868 0.087 0.000 0.927 158 T HN 0.542 nan 8.240 nan 0.000 0.448 159 R N 2.580 123.148 120.500 0.113 0.000 2.229 159 R HA 0.367 4.707 4.340 -0.000 0.000 0.328 159 R C -0.042 176.366 176.300 0.180 0.000 1.009 159 R CA -0.346 55.829 56.100 0.126 0.000 0.864 159 R CB 0.743 31.131 30.300 0.146 0.000 1.085 159 R HN 0.586 nan 8.270 nan 0.000 0.453 160 E N 2.681 123.021 120.200 0.233 0.000 2.073 160 E HA 0.179 4.529 4.350 -0.000 0.000 0.269 160 E C -0.883 175.893 176.600 0.293 0.000 0.917 160 E CA -0.544 56.041 56.400 0.309 0.000 0.757 160 E CB 1.129 31.077 29.700 0.413 0.000 1.111 160 E HN 0.401 nan 8.360 nan 0.000 0.410 161 D N 2.443 123.027 120.400 0.307 0.000 2.269 161 D HA 0.330 4.970 4.640 -0.000 0.000 0.244 161 D C -0.359 176.087 176.300 0.243 0.000 0.992 161 D CA -0.600 53.539 54.000 0.231 0.000 0.894 161 D CB 1.599 42.593 40.800 0.324 0.000 1.248 161 D HN 0.117 nan 8.370 nan 0.000 0.468 162 K N 0.871 121.305 120.400 0.058 0.000 2.323 162 K HA 0.442 4.761 4.320 -0.000 0.000 0.259 162 K C -0.974 175.575 176.600 -0.085 0.000 0.947 162 K CA -0.740 55.550 56.287 0.006 0.000 0.819 162 K CB 1.815 34.278 32.500 -0.061 0.000 1.109 162 K HN 0.290 nan 8.250 nan 0.000 0.429 163 W N 1.994 123.278 121.300 -0.026 0.000 2.706 163 W HA 0.436 5.095 4.660 -0.000 0.000 0.346 163 W C -0.166 176.323 176.519 -0.049 0.000 1.071 163 W CA -0.582 56.755 57.345 -0.014 0.000 1.206 163 W CB 1.436 30.905 29.460 0.015 0.000 1.413 163 W HN 0.312 nan 8.180 nan 0.000 0.542 164 K N 2.585 123.101 120.400 0.193 0.000 2.397 164 K HA 0.504 4.824 4.320 -0.000 0.000 0.253 164 K C -0.285 176.362 176.600 0.077 0.000 0.932 164 K CA -0.759 55.577 56.287 0.082 0.000 0.795 164 K CB 1.139 33.650 32.500 0.019 0.000 1.159 164 K HN 0.519 nan 8.250 nan 0.000 0.424 165 R N 3.477 124.001 120.500 0.039 0.000 2.537 165 R HA 0.207 4.547 4.340 -0.000 0.000 0.280 165 R C 0.106 176.404 176.300 -0.003 0.000 1.058 165 R CA -0.286 55.821 56.100 0.012 0.000 1.057 165 R CB 0.347 30.645 30.300 -0.003 0.000 0.973 165 R HN 0.443 nan 8.270 nan 0.000 0.438 166 I N 1.715 122.276 120.570 -0.015 0.000 2.525 166 I HA 0.139 4.308 4.170 -0.000 0.000 0.301 166 I C 0.985 177.085 176.117 -0.027 0.000 0.992 166 I CA -0.766 60.519 61.300 -0.024 0.000 1.162 166 I CB 1.099 39.080 38.000 -0.031 0.000 1.332 166 I HN 0.679 nan 8.210 nan 0.000 0.458 167 E N 2.842 123.026 120.200 -0.026 0.000 2.558 167 E HA 0.359 4.709 4.350 -0.000 0.000 0.255 167 E C 1.175 177.759 176.600 -0.027 0.000 0.968 167 E CA 0.543 56.927 56.400 -0.025 0.000 0.939 167 E CB -0.375 29.310 29.700 -0.024 0.000 0.921 167 E HN 1.180 nan 8.360 nan 0.000 0.477 168 G N 1.096 109.879 108.800 -0.027 0.000 2.232 168 G HA2 0.170 4.130 3.960 -0.000 0.000 0.226 168 G HA3 0.170 4.130 3.960 -0.000 0.000 0.226 168 G C 1.507 176.385 174.900 -0.036 0.000 0.996 168 G CA 1.075 46.157 45.100 -0.029 0.000 0.626 168 G HN 2.304 nan 8.290 nan 0.000 0.509 169 G N -0.944 107.833 108.800 -0.039 0.000 2.231 169 G HA2 0.280 4.240 3.960 -0.000 0.000 0.206 169 G HA3 0.280 4.240 3.960 -0.000 0.000 0.206 169 G C 1.474 176.337 174.900 -0.062 0.000 0.996 169 G CA 0.955 46.027 45.100 -0.046 0.000 0.645 169 G HN 2.055 nan 8.290 nan 0.000 0.498 170 G N -0.304 108.455 108.800 -0.068 0.000 2.684 170 G HA2 0.545 4.505 3.960 -0.000 0.000 0.255 170 G HA3 0.545 4.505 3.960 -0.000 0.000 0.255 170 G C -0.173 174.682 174.900 -0.074 0.000 1.219 170 G CA 0.018 45.060 45.100 -0.098 0.000 0.901 170 G HN 0.852 nan 8.290 nan 0.000 0.548 171 I N -0.137 120.380 120.570 -0.088 0.000 2.571 171 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 171 I C -0.453 175.760 176.117 0.161 0.000 1.115 171 I CA -0.611 60.705 61.300 0.028 0.000 1.045 171 I CB 2.466 40.454 38.000 -0.019 0.000 1.238 171 I HN 0.318 nan 8.210 nan 0.000 0.424 172 K N 4.759 125.299 120.400 0.234 0.000 2.375 172 K HA 0.549 4.869 4.320 -0.000 0.000 0.249 172 K C -1.198 175.419 176.600 0.028 0.000 0.942 172 K CA -1.073 55.314 56.287 0.167 0.000 0.806 172 K CB 3.026 35.521 32.500 -0.009 0.000 1.227 172 K HN 0.307 nan 8.250 nan 0.000 0.430 173 L N 3.121 124.074 121.223 -0.450 0.000 2.410 173 L HA 0.042 4.382 4.340 -0.000 0.000 0.273 173 L C 0.384 177.007 176.870 -0.411 0.000 1.144 173 L CA 0.556 54.849 54.840 -0.913 0.000 0.863 173 L CB 1.015 42.414 42.059 -1.101 0.000 1.140 173 L HN 0.588 nan 8.230 nan 0.000 0.463 174 V N 3.513 123.236 119.914 -0.318 0.000 2.922 174 V HA 0.221 4.341 4.120 -0.000 0.000 0.242 174 V C 0.512 176.539 176.094 -0.112 0.000 1.094 174 V CA 0.531 62.738 62.300 -0.154 0.000 1.106 174 V CB -0.048 31.717 31.823 -0.096 0.000 0.799 174 V HN 0.864 nan 8.190 nan 0.000 0.474 175 E N 0.215 120.332 120.200 -0.140 0.000 2.304 175 E HA 0.499 4.848 4.350 -0.000 0.000 0.277 175 E C -0.899 175.661 176.600 -0.067 0.000 0.898 175 E CA -0.698 55.673 56.400 -0.049 0.000 0.764 175 E CB 2.123 31.832 29.700 0.015 0.000 1.216 175 E HN 0.228 nan 8.360 nan 0.000 0.419 176 R N 4.472 124.949 120.500 -0.039 0.000 2.561 176 R HA 0.476 4.815 4.340 -0.000 0.000 0.297 176 R C -1.955 174.338 176.300 -0.011 0.000 0.969 176 R CA -0.540 55.527 56.100 -0.056 0.000 0.879 176 R CB 1.021 31.216 30.300 -0.175 0.000 1.178 176 R HN 0.438 nan 8.270 nan 0.000 0.445 177 F N 4.979 124.892 119.950 -0.063 0.000 2.507 177 F HA 0.560 5.087 4.527 -0.000 0.000 0.325 177 F C -1.575 174.225 175.800 0.001 0.000 1.116 177 F CA -0.644 57.339 58.000 -0.030 0.000 0.930 177 F CB 1.778 40.803 39.000 0.042 0.000 1.146 177 F HN 0.185 nan 8.300 nan 0.000 0.447 178 V N 5.027 124.486 119.914 -0.758 0.000 2.531 178 V HA 0.255 4.375 4.120 -0.000 0.000 0.301 178 V C -1.111 174.524 176.094 -0.765 0.000 1.034 178 V CA -0.789 61.199 62.300 -0.520 0.000 0.865 178 V CB 1.668 33.383 31.823 -0.182 0.000 0.995 178 V HN 0.666 nan 8.190 nan 0.000 0.424 179 D N 3.597 123.711 120.400 -0.477 0.000 2.456 179 D HA 0.124 4.764 4.640 -0.000 0.000 0.219 179 D C -0.538 175.740 176.300 -0.036 0.000 1.126 179 D CA -0.330 53.548 54.000 -0.204 0.000 0.890 179 D CB 0.341 41.169 40.800 0.047 0.000 1.025 179 D HN 0.457 nan 8.370 nan 0.000 0.511 180 Y N 5.164 125.421 120.300 -0.071 0.000 2.544 180 Y HA 0.141 4.691 4.550 -0.000 0.000 0.330 180 Y C -1.171 174.756 175.900 0.046 0.000 1.136 180 Y CA -1.373 56.735 58.100 0.014 0.000 1.417 180 Y CB 1.122 39.611 38.460 0.049 0.000 1.229 180 Y HN 0.365 nan 8.280 nan 0.000 0.532 181 P HA -0.079 nan 4.420 nan 0.000 0.225 181 P C -0.815 176.417 177.300 -0.112 0.000 1.156 181 P CA 0.976 63.936 63.100 -0.234 0.000 0.787 181 P CB 0.389 31.936 31.700 -0.255 0.000 0.802 182 E N 0.301 120.465 120.200 -0.060 0.000 2.146 182 E HA 0.178 4.527 4.350 -0.000 0.000 0.282 182 E C 0.874 177.592 176.600 0.197 0.000 0.989 182 E CA -0.494 55.968 56.400 0.104 0.000 0.799 182 E CB 1.429 31.244 29.700 0.193 0.000 1.088 182 E HN -0.177 nan 8.360 nan 0.000 0.397 183 R N 3.677 124.244 120.500 0.113 0.000 2.075 183 R HA -0.022 4.318 4.340 -0.000 0.000 0.232 183 R C 0.436 176.798 176.300 0.104 0.000 1.126 183 R CA 1.456 57.620 56.100 0.107 0.000 0.963 183 R CB 0.163 30.502 30.300 0.065 0.000 0.858 183 R HN 0.545 nan 8.270 nan 0.000 0.435 184 I N 2.316 122.937 120.570 0.086 0.000 2.502 184 I HA 0.338 4.508 4.170 -0.000 0.000 0.276 184 I C -2.275 173.887 176.117 0.074 0.000 1.057 184 I CA -2.485 58.853 61.300 0.063 0.000 1.163 184 I CB 1.668 39.687 38.000 0.031 0.000 1.288 184 I HN -0.039 nan 8.210 nan 0.000 0.479 185 P HA 0.023 nan 4.420 nan 0.000 0.266 185 P C -0.459 176.853 177.300 0.021 0.000 1.195 185 P CA -0.107 63.057 63.100 0.107 0.000 0.768 185 P CB 0.487 32.250 31.700 0.105 0.000 0.838 186 Q N 1.384 121.175 119.800 -0.015 0.000 2.640 186 Q HA 0.134 4.474 4.340 -0.000 0.000 0.389 186 Q C 0.181 176.096 176.000 -0.143 0.000 1.012 186 Q CA 0.163 55.917 55.803 -0.082 0.000 1.060 186 Q CB -0.229 28.468 28.738 -0.069 0.000 1.332 186 Q HN 0.517 nan 8.270 nan 0.000 0.418 187 T N -4.275 110.211 114.554 -0.114 0.000 3.231 187 T HA 0.170 4.519 4.350 -0.000 0.000 0.292 187 T C 0.666 175.462 174.700 0.160 0.000 1.001 187 T CA -0.265 61.793 62.100 -0.069 0.000 0.920 187 T CB 0.011 68.722 68.868 -0.261 0.000 1.140 187 T HN 0.482 nan 8.240 nan 0.000 0.525 188 H N 1.053 120.125 119.070 0.004 0.000 4.923 188 H HA -0.235 4.321 4.556 -0.000 0.000 0.073 188 H C 0.216 175.565 175.328 0.035 0.000 0.574 188 H CA 2.254 58.313 56.048 0.019 0.000 1.046 188 H CB -1.667 28.107 29.762 0.019 0.000 0.465 188 H HN 0.736 nan 8.280 nan 0.000 0.757 189 N N 0.161 118.989 118.700 0.213 0.000 3.116 189 N HA 0.401 5.141 4.740 -0.000 0.000 0.244 189 N C -0.922 174.708 175.510 0.200 0.000 1.485 189 N CA -0.600 52.531 53.050 0.135 0.000 0.884 189 N CB 1.030 39.568 38.487 0.086 0.000 1.415 189 N HN 0.133 nan 8.380 nan 0.000 0.524 190 L N -0.086 121.182 121.223 0.075 0.000 3.141 190 L HA 0.504 4.844 4.340 -0.000 0.000 0.267 190 L C -0.540 176.272 176.870 -0.096 0.000 1.281 190 L CA -0.407 54.443 54.840 0.016 0.000 1.037 190 L CB 0.046 42.059 42.059 -0.078 0.000 1.407 190 L HN 0.632 nan 8.230 nan 0.000 0.566 191 L N 1.592 122.767 121.223 -0.080 0.000 2.533 191 L HA 0.272 4.612 4.340 -0.000 0.000 0.239 191 L C -0.379 176.366 176.870 -0.208 0.000 1.376 191 L CA -0.029 54.733 54.840 -0.129 0.000 1.240 191 L CB -0.087 41.916 42.059 -0.093 0.000 1.487 191 L HN 0.139 nan 8.230 nan 0.000 0.419 192 V N -2.266 117.475 119.914 -0.287 0.000 2.876 192 V HA 0.519 4.639 4.120 -0.000 0.000 0.312 192 V C -0.307 175.517 176.094 -0.451 0.000 1.085 192 V CA -0.985 61.068 62.300 -0.412 0.000 0.945 192 V CB 1.576 33.096 31.823 -0.504 0.000 1.017 192 V HN 0.178 nan 8.190 nan 0.000 0.428 193 F N 3.718 123.431 119.950 -0.396 0.000 2.439 193 F HA 0.507 5.034 4.527 -0.000 0.000 0.356 193 F C 0.652 176.296 175.800 -0.260 0.000 1.161 193 F CA -0.333 57.409 58.000 -0.430 0.000 1.151 193 F CB 0.598 39.136 39.000 -0.770 0.000 1.222 193 F HN 0.384 nan 8.300 nan 0.000 0.558 194 L N 0.000 121.251 121.223 0.046 0.000 2.949 194 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 194 L CA 0.000 54.868 54.840 0.046 0.000 0.813 194 L CB 0.000 42.071 42.059 0.021 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502