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 2bmo_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 0.000 176.248 176.300 -0.087 0.000 1.140 1 M CA 0.000 55.035 55.300 -0.441 0.000 0.988 1 M CB 0.000 31.821 32.600 -1.298 0.000 1.302 2 M N 2.913 122.493 119.600 -0.032 0.000 2.662 2 M HA 0.658 5.138 4.480 -0.000 0.000 0.310 2 M C -0.731 175.552 176.300 -0.029 0.000 1.204 2 M CA -0.793 54.510 55.300 0.005 0.000 0.891 2 M CB 2.977 35.514 32.600 -0.104 0.000 1.732 2 M HN 0.519 nan 8.290 nan 0.000 0.467 3 I N 1.715 122.271 120.570 -0.023 0.000 2.359 3 I HA 0.234 4.404 4.170 -0.000 0.000 0.294 3 I C -0.132 175.957 176.117 -0.047 0.000 0.987 3 I CA -0.632 60.630 61.300 -0.063 0.000 1.225 3 I CB 1.242 39.193 38.000 -0.081 0.000 1.366 3 I HN 0.555 nan 8.210 nan 0.000 0.466 4 N N 4.304 122.975 118.700 -0.049 0.000 2.469 4 N HA 0.053 4.793 4.740 -0.000 0.000 0.239 4 N C 0.948 176.439 175.510 -0.030 0.000 1.053 4 N CA -0.240 52.788 53.050 -0.038 0.000 0.937 4 N CB 0.943 39.409 38.487 -0.036 0.000 1.163 4 N HN 0.717 nan 8.380 nan 0.000 0.509 5 T N 0.365 114.906 114.554 -0.022 0.000 3.072 5 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 5 T C 1.315 176.009 174.700 -0.010 0.000 1.127 5 T CA 0.796 62.888 62.100 -0.013 0.000 1.107 5 T CB -0.002 68.865 68.868 -0.002 0.000 0.910 5 T HN 0.581 nan 8.240 nan 0.000 0.513 6 Q N 1.474 121.266 119.800 -0.013 0.000 2.079 6 Q HA -0.164 4.175 4.340 -0.000 0.000 0.200 6 Q C 2.416 178.409 176.000 -0.012 0.000 0.974 6 Q CA 1.766 57.563 55.803 -0.010 0.000 0.840 6 Q CB -0.055 28.677 28.738 -0.011 0.000 0.898 6 Q HN 0.916 nan 8.270 nan 0.000 0.430 7 E N -0.685 119.505 120.200 -0.017 0.000 2.122 7 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 7 E C 0.067 176.655 176.600 -0.020 0.000 0.977 7 E CA 0.504 56.893 56.400 -0.018 0.000 0.820 7 E CB -0.008 29.680 29.700 -0.021 0.000 0.770 7 E HN 0.073 nan 8.360 nan 0.000 0.462 8 D N 1.568 121.953 120.400 -0.024 0.000 2.517 8 D HA 0.095 4.734 4.640 -0.000 0.000 0.220 8 D C 0.117 176.407 176.300 -0.017 0.000 1.158 8 D CA -0.004 53.980 54.000 -0.027 0.000 0.992 8 D CB 0.945 41.719 40.800 -0.043 0.000 1.058 8 D HN 0.172 nan 8.370 nan 0.000 0.516 9 K N 0.838 121.230 120.400 -0.012 0.000 2.362 9 K HA -0.010 4.310 4.320 -0.000 0.000 0.200 9 K C 1.517 178.117 176.600 0.000 0.000 1.046 9 K CA 0.636 56.920 56.287 -0.005 0.000 0.952 9 K CB 0.517 33.014 32.500 -0.004 0.000 0.753 9 K HN 0.341 nan 8.250 nan 0.000 0.466 10 L N 0.781 122.002 121.223 -0.002 0.000 2.567 10 L HA 0.078 4.417 4.340 -0.000 0.000 0.225 10 L C 0.222 177.099 176.870 0.012 0.000 1.119 10 L CA -0.156 54.686 54.840 0.004 0.000 0.871 10 L CB 0.425 42.484 42.059 -0.000 0.000 1.036 10 L HN -0.148 nan 8.230 nan 0.000 0.459 11 V N 0.535 120.454 119.914 0.008 0.000 2.432 11 V HA 0.180 4.300 4.120 -0.000 0.000 0.275 11 V C 0.660 176.777 176.094 0.038 0.000 1.043 11 V CA -0.672 61.640 62.300 0.020 0.000 0.925 11 V CB 1.305 33.127 31.823 -0.001 0.000 0.985 11 V HN 0.316 nan 8.190 nan 0.000 0.466 12 S N 4.260 119.999 115.700 0.065 0.000 2.585 12 S HA 0.452 4.921 4.470 -0.000 0.000 0.273 12 S C 1.380 176.036 174.600 0.094 0.000 1.339 12 S CA 0.034 58.282 58.200 0.081 0.000 1.028 12 S CB 1.525 64.788 63.200 0.105 0.000 0.906 12 S HN 1.058 nan 8.310 nan 0.000 0.528 13 A N 1.264 124.135 122.820 0.085 0.000 1.908 13 A HA -0.152 4.167 4.320 -0.000 0.000 0.218 13 A C 2.055 179.701 177.584 0.102 0.000 1.181 13 A CA 2.241 54.322 52.037 0.074 0.000 0.627 13 A CB -1.777 17.257 19.000 0.056 0.000 0.818 13 A HN 1.152 nan 8.150 nan 0.000 0.445 14 H N -0.196 118.897 119.070 0.039 0.000 2.290 14 H HA -0.157 4.398 4.556 -0.000 0.000 0.298 14 H C 1.557 176.934 175.328 0.083 0.000 1.087 14 H CA 2.176 58.253 56.048 0.047 0.000 1.291 14 H CB -0.076 29.708 29.762 0.038 0.000 1.369 14 H HN 0.402 nan 8.280 nan 0.000 0.492 15 D N 0.049 120.608 120.400 0.265 0.000 2.144 15 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 15 D C 2.251 178.656 176.300 0.175 0.000 0.978 15 D CA 1.183 55.321 54.000 0.231 0.000 0.833 15 D CB -0.619 40.310 40.800 0.216 0.000 0.961 15 D HN 0.571 nan 8.370 nan 0.000 0.470 16 A N 0.952 123.848 122.820 0.126 0.000 1.877 16 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 16 A C 2.090 179.772 177.584 0.163 0.000 1.186 16 A CA 1.503 53.613 52.037 0.122 0.000 0.620 16 A CB -0.411 18.623 19.000 0.058 0.000 0.822 16 A HN 0.013 nan 8.150 nan 0.000 0.443 17 E N -0.430 119.817 120.200 0.078 0.000 2.077 17 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 17 E C 1.942 178.578 176.600 0.059 0.000 0.989 17 E CA 1.425 57.855 56.400 0.049 0.000 0.800 17 E CB -0.267 29.409 29.700 -0.041 0.000 0.746 17 E HN 0.675 nan 8.360 nan 0.000 0.452 18 E N -0.689 119.529 120.200 0.029 0.000 2.204 18 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 18 E C 1.605 178.374 176.600 0.282 0.000 0.989 18 E CA 0.439 56.884 56.400 0.075 0.000 0.824 18 E CB -0.270 29.479 29.700 0.081 0.000 0.756 18 E HN 0.275 nan 8.360 nan 0.000 0.477 19 F N -0.157 119.909 119.950 0.193 0.000 2.113 19 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 19 F C 2.311 178.259 175.800 0.247 0.000 1.103 19 F CA 2.082 60.226 58.000 0.240 0.000 1.248 19 F CB -0.476 38.627 39.000 0.173 0.000 0.999 19 F HN 0.200 nan 8.300 nan 0.000 0.475 20 H N 0.208 119.384 119.070 0.176 0.000 2.353 20 H HA -0.134 4.421 4.556 -0.000 0.000 0.300 20 H C 2.585 177.899 175.328 -0.024 0.000 1.090 20 H CA 2.216 58.302 56.048 0.062 0.000 1.327 20 H CB -0.325 29.477 29.762 0.065 0.000 1.383 20 H HN 0.202 nan 8.280 nan 0.000 0.508 21 R N -0.739 119.676 120.500 -0.141 0.000 2.096 21 R HA -0.165 4.175 4.340 -0.000 0.000 0.240 21 R C 1.679 177.731 176.300 -0.414 0.000 1.139 21 R CA 2.037 57.924 56.100 -0.356 0.000 0.952 21 R CB -0.362 29.625 30.300 -0.522 0.000 0.854 21 R HN 0.356 nan 8.270 nan 0.000 0.436 22 F N -0.793 119.070 119.950 -0.146 0.000 2.456 22 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 22 F C 1.907 177.593 175.800 -0.191 0.000 1.104 22 F CA 0.509 58.426 58.000 -0.138 0.000 1.435 22 F CB -0.440 38.497 39.000 -0.104 0.000 1.078 22 F HN 0.024 nan 8.300 nan 0.000 0.546 23 F N 0.785 120.556 119.950 -0.297 0.000 2.060 23 F HA -0.182 4.345 4.527 -0.000 0.000 0.295 23 F C 2.459 178.144 175.800 -0.191 0.000 1.120 23 F CA 1.866 59.676 58.000 -0.317 0.000 1.205 23 F CB -0.451 38.290 39.000 -0.430 0.000 0.986 23 F HN -0.172 nan 8.300 nan 0.000 0.470 24 V N -1.553 118.353 119.914 -0.014 0.000 2.809 24 V HA 0.094 4.214 4.120 -0.000 0.000 0.256 24 V C 2.035 178.089 176.094 -0.066 0.000 1.080 24 V CA 1.593 63.866 62.300 -0.045 0.000 1.102 24 V CB -1.526 30.193 31.823 -0.174 0.000 0.705 24 V HN 0.371 nan 8.190 nan 0.000 0.475 25 G N -0.768 107.980 108.800 -0.088 0.000 2.920 25 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.208 25 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.208 25 G C 0.703 175.590 174.900 -0.020 0.000 1.159 25 G CA 0.008 45.071 45.100 -0.061 0.000 0.784 25 G HN 0.726 nan 8.290 nan 0.000 0.535 26 H N 0.720 119.731 119.070 -0.098 0.000 3.034 26 H HA 0.133 4.689 4.556 -0.000 0.000 0.324 26 H C -1.226 174.061 175.328 -0.068 0.000 1.015 26 H CA 0.794 56.784 56.048 -0.095 0.000 1.429 26 H CB 0.703 30.355 29.762 -0.183 0.000 1.429 26 H HN 0.198 nan 8.280 nan 0.000 0.585 27 D N 2.859 122.801 120.400 -0.764 0.000 2.890 27 D HA 0.085 4.725 4.640 -0.000 0.000 0.233 27 D C 0.878 176.828 176.300 -0.583 0.000 1.306 27 D CA -0.210 53.463 54.000 -0.545 0.000 0.929 27 D CB 1.299 41.959 40.800 -0.233 0.000 1.512 27 D HN 0.467 nan 8.370 nan 0.000 0.568 28 S N 2.630 118.072 115.700 -0.431 0.000 2.382 28 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 28 S C 1.300 175.828 174.600 -0.120 0.000 1.027 28 S CA 1.008 59.088 58.200 -0.199 0.000 0.991 28 S CB -0.117 63.063 63.200 -0.032 0.000 0.823 28 S HN 0.514 nan 8.310 nan 0.000 0.469 29 D N 1.529 121.864 120.400 -0.108 0.000 2.117 29 D HA -0.012 4.628 4.640 -0.000 0.000 0.197 29 D C 1.873 178.125 176.300 -0.081 0.000 0.987 29 D CA 0.864 54.819 54.000 -0.076 0.000 0.829 29 D CB -0.566 40.196 40.800 -0.062 0.000 0.961 29 D HN 0.351 nan 8.370 nan 0.000 0.460 30 L N 0.918 122.079 121.223 -0.104 0.000 2.083 30 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 30 L C 2.071 178.893 176.870 -0.079 0.000 1.083 30 L CA 1.561 56.349 54.840 -0.087 0.000 0.752 30 L CB -0.437 41.571 42.059 -0.085 0.000 0.899 30 L HN -0.090 nan 8.230 nan 0.000 0.433 31 Q N -0.429 119.314 119.800 -0.095 0.000 2.061 31 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 31 Q C 2.236 178.213 176.000 -0.038 0.000 0.984 31 Q CA 2.039 57.811 55.803 -0.052 0.000 0.846 31 Q CB -0.368 28.354 28.738 -0.027 0.000 0.902 31 Q HN 0.680 nan 8.270 nan 0.000 0.421 32 Q N 0.185 119.961 119.800 -0.041 0.000 2.050 32 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 32 Q C 2.073 178.047 176.000 -0.043 0.000 0.980 32 Q CA 1.195 56.979 55.803 -0.032 0.000 0.840 32 Q CB -0.081 28.640 28.738 -0.028 0.000 0.898 32 Q HN 0.442 nan 8.270 nan 0.000 0.424 33 E N 0.040 120.206 120.200 -0.057 0.000 2.077 33 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 33 E C 1.925 178.465 176.600 -0.099 0.000 0.989 33 E CA 1.228 57.585 56.400 -0.071 0.000 0.800 33 E CB 0.207 29.863 29.700 -0.074 0.000 0.746 33 E HN 0.123 nan 8.360 nan 0.000 0.452 34 V N 0.541 120.391 119.914 -0.106 0.000 2.548 34 V HA -0.180 3.939 4.120 -0.000 0.000 0.249 34 V C 2.300 178.322 176.094 -0.119 0.000 1.055 34 V CA 1.924 64.131 62.300 -0.156 0.000 1.065 34 V CB -0.488 31.257 31.823 -0.129 0.000 0.681 34 V HN 0.350 nan 8.190 nan 0.000 0.462 35 T N -0.184 114.332 114.554 -0.064 0.000 2.746 35 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 35 T C 1.990 176.674 174.700 -0.028 0.000 1.039 35 T CA 2.183 64.263 62.100 -0.032 0.000 1.142 35 T CB -0.362 68.498 68.868 -0.012 0.000 0.866 35 T HN 0.531 nan 8.240 nan 0.000 0.444 36 T N 2.423 116.958 114.554 -0.033 0.000 2.708 36 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 36 T C 1.911 176.607 174.700 -0.006 0.000 1.037 36 T CA 0.996 63.087 62.100 -0.014 0.000 1.146 36 T CB -0.524 68.333 68.868 -0.019 0.000 0.865 36 T HN 0.151 nan 8.240 nan 0.000 0.435 37 L N 1.022 122.206 121.223 -0.065 0.000 2.013 37 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 37 L C 2.146 179.013 176.870 -0.006 0.000 1.073 37 L CA 1.747 56.537 54.840 -0.083 0.000 0.753 37 L CB -0.665 41.188 42.059 -0.343 0.000 0.890 37 L HN 0.256 nan 8.230 nan 0.000 0.432 38 L N -1.472 119.713 121.223 -0.063 0.000 2.156 38 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 38 L C 2.298 179.202 176.870 0.056 0.000 1.095 38 L CA 1.333 56.189 54.840 0.026 0.000 0.770 38 L CB -0.915 41.161 42.059 0.028 0.000 0.914 38 L HN 0.292 nan 8.230 nan 0.000 0.439 39 T N -0.595 113.983 114.554 0.040 0.000 2.777 39 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 39 T C 2.055 176.797 174.700 0.070 0.000 1.040 39 T CA 1.128 63.254 62.100 0.043 0.000 1.141 39 T CB -0.091 68.797 68.868 0.034 0.000 0.868 39 T HN 0.267 nan 8.240 nan 0.000 0.444 40 R N 0.859 121.416 120.500 0.095 0.000 2.081 40 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 40 R C 2.598 178.860 176.300 -0.064 0.000 1.131 40 R CA 1.392 57.556 56.100 0.107 0.000 0.960 40 R CB -0.212 30.237 30.300 0.248 0.000 0.856 40 R HN 0.494 nan 8.270 nan 0.000 0.436 41 E N 0.609 120.748 120.200 -0.102 0.000 2.051 41 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 41 E C 1.914 178.421 176.600 -0.156 0.000 0.991 41 E CA 1.326 57.527 56.400 -0.333 0.000 0.799 41 E CB -0.036 29.722 29.700 0.095 0.000 0.748 41 E HN 0.373 nan 8.360 nan 0.000 0.449 42 A N 0.359 123.156 122.820 -0.038 0.000 1.933 42 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 42 A C 2.000 179.561 177.584 -0.037 0.000 1.175 42 A CA 1.772 53.783 52.037 -0.045 0.000 0.628 42 A CB -0.908 18.081 19.000 -0.018 0.000 0.814 42 A HN 0.561 nan 8.150 nan 0.000 0.444 43 H N -1.351 117.643 119.070 -0.126 0.000 2.321 43 H HA -0.113 4.443 4.556 -0.000 0.000 0.300 43 H C 2.010 177.249 175.328 -0.148 0.000 1.087 43 H CA 1.345 57.321 56.048 -0.119 0.000 1.319 43 H CB -0.037 29.677 29.762 -0.080 0.000 1.379 43 H HN 0.344 nan 8.280 nan 0.000 0.501 44 L N 0.799 121.964 121.223 -0.097 0.000 2.042 44 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 44 L C 2.270 179.002 176.870 -0.229 0.000 1.076 44 L CA 1.358 56.082 54.840 -0.193 0.000 0.749 44 L CB -0.537 41.367 42.059 -0.259 0.000 0.893 44 L HN 0.364 nan 8.230 nan 0.000 0.432 45 L N -1.141 119.916 121.223 -0.278 0.000 2.093 45 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 45 L C 2.141 178.800 176.870 -0.352 0.000 1.085 45 L CA 1.073 55.682 54.840 -0.385 0.000 0.755 45 L CB -0.731 41.074 42.059 -0.424 0.000 0.904 45 L HN 0.238 nan 8.230 nan 0.000 0.435 46 D N 0.445 120.734 120.400 -0.184 0.000 2.178 46 D HA -0.144 4.495 4.640 -0.000 0.000 0.201 46 D C 1.944 178.213 176.300 -0.051 0.000 0.980 46 D CA 1.293 55.247 54.000 -0.077 0.000 0.842 46 D CB -0.029 40.749 40.800 -0.037 0.000 0.948 46 D HN 0.513 nan 8.370 nan 0.000 0.472 47 I N -2.182 118.343 120.570 -0.075 0.000 3.735 47 I HA 0.118 4.288 4.170 -0.000 0.000 0.310 47 I C -0.236 175.757 176.117 -0.206 0.000 1.270 47 I CA 0.068 61.324 61.300 -0.072 0.000 1.207 47 I CB -0.192 37.804 38.000 -0.008 0.000 1.013 47 I HN -0.162 nan 8.210 nan 0.000 0.452 48 Q N 0.564 120.108 119.800 -0.426 0.000 2.502 48 Q HA -0.177 4.163 4.340 -0.000 0.000 0.273 48 Q C 0.505 176.029 176.000 -0.793 0.000 1.127 48 Q CA 0.511 55.788 55.803 -0.876 0.000 0.952 48 Q CB -1.719 26.717 28.738 -0.503 0.000 1.333 48 Q HN 0.786 nan 8.270 nan 0.000 0.494 49 A N 0.021 122.543 122.820 -0.497 0.000 3.118 49 A HA 0.304 4.624 4.320 -0.000 0.000 0.256 49 A C 0.483 177.998 177.584 -0.115 0.000 1.667 49 A CA -0.253 51.644 52.037 -0.233 0.000 1.338 49 A CB -0.607 18.324 19.000 -0.115 0.000 1.127 49 A HN 0.474 nan 8.150 nan 0.000 0.634 50 Y N 0.084 120.389 120.300 0.008 0.000 2.293 50 Y HA -0.182 4.367 4.550 -0.000 0.000 0.291 50 Y C 2.485 178.463 175.900 0.130 0.000 1.137 50 Y CA 1.307 59.438 58.100 0.052 0.000 1.202 50 Y CB 0.140 38.632 38.460 0.054 0.000 0.990 50 Y HN 0.446 nan 8.280 nan 0.000 0.537 51 K N 1.331 121.863 120.400 0.220 0.000 2.025 51 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 51 K C 2.167 178.849 176.600 0.136 0.000 1.049 51 K CA 1.373 57.746 56.287 0.143 0.000 0.933 51 K CB -0.570 31.989 32.500 0.098 0.000 0.714 51 K HN 0.250 nan 8.250 nan 0.000 0.438 52 A N 0.143 123.069 122.820 0.177 0.000 1.902 52 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 52 A C 2.154 179.944 177.584 0.344 0.000 1.181 52 A CA 1.559 53.766 52.037 0.284 0.000 0.623 52 A CB -1.058 18.096 19.000 0.256 0.000 0.818 52 A HN 0.628 nan 8.150 nan 0.000 0.443 53 W N 0.301 121.642 121.300 0.070 0.000 2.354 53 W HA -0.161 4.498 4.660 -0.000 0.000 0.315 53 W C 1.713 178.259 176.519 0.045 0.000 1.206 53 W CA 1.853 59.218 57.345 0.033 0.000 1.290 53 W CB -0.460 28.926 29.460 -0.124 0.000 1.152 53 W HN 0.277 nan 8.180 nan 0.000 0.489 54 L N 1.245 122.449 121.223 -0.031 0.000 2.083 54 L HA -0.137 4.202 4.340 -0.000 0.000 0.209 54 L C 2.366 179.116 176.870 -0.201 0.000 1.083 54 L CA 2.667 57.281 54.840 -0.378 0.000 0.752 54 L CB -1.211 40.685 42.059 -0.272 0.000 0.899 54 L HN 0.283 nan 8.230 nan 0.000 0.433 55 E N -1.953 118.176 120.200 -0.117 0.000 2.051 55 E HA -0.190 4.160 4.350 -0.000 0.000 0.189 55 E C 1.784 178.201 176.600 -0.306 0.000 0.979 55 E CA 0.998 57.265 56.400 -0.223 0.000 0.803 55 E CB -0.036 29.406 29.700 -0.430 0.000 0.761 55 E HN 0.632 nan 8.360 nan 0.000 0.451 56 H N -1.944 117.169 119.070 0.071 0.000 2.582 56 H HA 0.073 4.628 4.556 -0.000 0.000 0.269 56 H C 0.928 176.210 175.328 -0.076 0.000 0.962 56 H CA 0.489 56.553 56.048 0.026 0.000 1.230 56 H CB 0.390 30.203 29.762 0.085 0.000 1.445 56 H HN 0.213 nan 8.280 nan 0.000 0.528 57 F N 0.333 120.254 119.950 -0.050 0.000 2.704 57 F HA 0.187 4.714 4.527 -0.000 0.000 0.304 57 F C 0.525 176.152 175.800 -0.287 0.000 1.094 57 F CA 0.073 58.036 58.000 -0.062 0.000 1.275 57 F CB 1.108 40.089 39.000 -0.033 0.000 1.073 57 F HN -0.246 nan 8.300 nan 0.000 0.586 58 V N 0.520 120.270 119.914 -0.272 0.000 2.487 58 V HA 0.714 4.834 4.120 -0.000 0.000 0.298 58 V C 0.110 176.142 176.094 -0.104 0.000 1.028 58 V CA -1.450 60.627 62.300 -0.372 0.000 0.860 58 V CB 1.113 32.504 31.823 -0.721 0.000 0.991 58 V HN 0.061 nan 8.190 nan 0.000 0.427 59 A N 6.192 128.948 122.820 -0.107 0.000 2.351 59 A HA 0.614 4.933 4.320 -0.000 0.000 0.257 59 A C -1.468 176.090 177.584 -0.042 0.000 1.087 59 A CA -1.230 50.762 52.037 -0.074 0.000 0.798 59 A CB 0.248 19.195 19.000 -0.089 0.000 1.033 59 A HN 0.686 nan 8.150 nan 0.000 0.488 60 P HA -0.200 nan 4.420 nan 0.000 0.217 60 P C 0.959 178.192 177.300 -0.111 0.000 1.148 60 P CA 1.664 64.547 63.100 -0.363 0.000 0.828 60 P CB 0.159 31.650 31.700 -0.347 0.000 0.783 61 E N -0.541 119.620 120.200 -0.065 0.000 2.445 61 E HA -0.018 4.332 4.350 -0.000 0.000 0.189 61 E C 0.653 177.257 176.600 0.006 0.000 1.069 61 E CA -0.475 55.910 56.400 -0.025 0.000 0.871 61 E CB -0.881 28.798 29.700 -0.035 0.000 0.991 61 E HN 0.177 nan 8.360 nan 0.000 0.481 62 I N 2.376 122.963 120.570 0.027 0.000 2.919 62 I HA -0.151 4.018 4.170 -0.000 0.000 0.303 62 I C -0.021 176.130 176.117 0.057 0.000 1.221 62 I CA 0.724 62.036 61.300 0.020 0.000 1.444 62 I CB 0.353 38.357 38.000 0.007 0.000 1.331 62 I HN -0.012 nan 8.210 nan 0.000 0.572 63 K N 7.398 127.834 120.400 0.060 0.000 2.450 63 K HA 0.224 4.544 4.320 -0.000 0.000 0.257 63 K C -1.872 174.812 176.600 0.140 0.000 0.953 63 K CA -0.708 55.641 56.287 0.104 0.000 0.844 63 K CB 0.761 33.312 32.500 0.086 0.000 1.103 63 K HN 0.642 nan 8.250 nan 0.000 0.429 64 Y N 4.136 124.465 120.300 0.047 0.000 2.478 64 Y HA 0.221 4.771 4.550 -0.000 0.000 0.329 64 Y C -1.023 174.932 175.900 0.092 0.000 0.967 64 Y CA -0.334 57.790 58.100 0.040 0.000 1.255 64 Y CB 1.156 39.623 38.460 0.013 0.000 1.103 64 Y HN 0.594 nan 8.280 nan 0.000 0.497 65 Q N 5.298 125.023 119.800 -0.126 0.000 2.321 65 Q HA 0.705 5.044 4.340 -0.000 0.000 0.270 65 Q C -2.128 173.774 176.000 -0.163 0.000 1.032 65 Q CA -0.851 54.963 55.803 0.018 0.000 0.784 65 Q CB 1.915 30.769 28.738 0.194 0.000 1.264 65 Q HN 0.564 nan 8.270 nan 0.000 0.448 66 V N 5.985 125.876 119.914 -0.038 0.000 2.525 66 V HA 0.474 4.594 4.120 -0.000 0.000 0.299 66 V C -0.194 175.891 176.094 -0.014 0.000 1.034 66 V CA -0.681 61.565 62.300 -0.090 0.000 0.863 66 V CB 1.424 33.301 31.823 0.091 0.000 0.999 66 V HN 0.782 nan 8.190 nan 0.000 0.423 67 I N 1.323 121.831 120.570 -0.103 0.000 2.750 67 I HA 0.856 5.026 4.170 -0.000 0.000 0.308 67 I C -0.108 176.045 176.117 0.061 0.000 1.016 67 I CA -0.317 60.991 61.300 0.013 0.000 1.098 67 I CB 2.270 40.312 38.000 0.070 0.000 1.279 67 I HN 0.518 nan 8.210 nan 0.000 0.454 68 S N 3.761 119.510 115.700 0.081 0.000 2.530 68 S HA 0.447 4.916 4.470 -0.000 0.000 0.322 68 S C -0.516 174.137 174.600 0.089 0.000 1.085 68 S CA -0.784 57.477 58.200 0.102 0.000 1.096 68 S CB 0.700 63.953 63.200 0.090 0.000 0.988 68 S HN 0.749 nan 8.310 nan 0.000 0.466 69 R N 3.530 124.085 120.500 0.091 0.000 2.221 69 R HA 0.242 4.582 4.340 -0.000 0.000 0.327 69 R C 0.019 176.362 176.300 0.073 0.000 1.033 69 R CA -0.417 55.733 56.100 0.083 0.000 0.887 69 R CB 0.659 31.009 30.300 0.083 0.000 1.057 69 R HN 0.761 nan 8.270 nan 0.000 0.455 70 E N 4.096 124.340 120.200 0.073 0.000 2.414 70 E HA -0.034 4.316 4.350 -0.000 0.000 0.263 70 E C -0.684 175.951 176.600 0.059 0.000 1.000 70 E CA -0.130 56.311 56.400 0.067 0.000 0.914 70 E CB 0.630 30.380 29.700 0.083 0.000 0.948 70 E HN 0.494 nan 8.360 nan 0.000 0.444 71 L N 5.735 126.984 121.223 0.042 0.000 2.315 71 L HA 0.290 4.630 4.340 -0.000 0.000 0.283 71 L C 0.468 177.352 176.870 0.022 0.000 1.089 71 L CA -0.331 54.527 54.840 0.031 0.000 0.833 71 L CB 0.325 42.396 42.059 0.020 0.000 1.170 71 L HN 0.427 nan 8.230 nan 0.000 0.442 72 R N 1.723 122.240 120.500 0.029 0.000 2.832 72 R HA 0.376 4.716 4.340 -0.000 0.000 0.271 72 R C -0.362 175.946 176.300 0.014 0.000 0.996 72 R CA -0.811 55.304 56.100 0.025 0.000 0.977 72 R CB 1.997 32.335 30.300 0.063 0.000 1.168 72 R HN 0.495 nan 8.270 nan 0.000 0.482 73 S N 0.153 115.854 115.700 0.002 0.000 2.549 73 S HA -0.016 4.454 4.470 -0.000 0.000 0.283 73 S C 1.455 176.064 174.600 0.014 0.000 1.320 73 S CA 0.048 58.249 58.200 0.002 0.000 1.058 73 S CB 0.583 63.778 63.200 -0.009 0.000 0.882 73 S HN 0.631 nan 8.310 nan 0.000 0.498 74 T N 1.594 116.155 114.554 0.012 0.000 2.867 74 T HA -0.113 4.236 4.350 -0.000 0.000 0.268 74 T C 1.821 176.531 174.700 0.016 0.000 1.057 74 T CA 1.406 63.515 62.100 0.016 0.000 1.136 74 T CB -0.572 68.303 68.868 0.011 0.000 0.874 74 T HN 0.688 nan 8.240 nan 0.000 0.466 75 S N 0.205 115.912 115.700 0.012 0.000 2.503 75 S HA 0.201 4.671 4.470 -0.000 0.000 0.217 75 S C 0.756 175.365 174.600 0.015 0.000 0.999 75 S CA -0.590 57.617 58.200 0.011 0.000 0.914 75 S CB -0.101 63.103 63.200 0.006 0.000 0.782 75 S HN 0.668 nan 8.310 nan 0.000 0.520 76 E N 1.006 121.217 120.200 0.018 0.000 2.849 76 E HA 0.475 4.825 4.350 -0.000 0.000 0.257 76 E C 0.951 177.575 176.600 0.039 0.000 1.306 76 E CA -0.499 55.916 56.400 0.024 0.000 1.058 76 E CB 0.520 30.230 29.700 0.018 0.000 1.249 76 E HN 0.494 nan 8.360 nan 0.000 0.638 77 R N -0.794 119.737 120.500 0.053 0.000 2.834 77 R HA 0.112 4.451 4.340 -0.000 0.000 0.129 77 R C 1.915 178.255 176.300 0.068 0.000 0.870 77 R CA -0.296 55.836 56.100 0.053 0.000 1.989 77 R CB -0.262 30.059 30.300 0.036 0.000 1.647 77 R HN 0.173 nan 8.270 nan 0.000 0.512 78 R N 1.128 121.673 120.500 0.074 0.000 2.096 78 R HA -0.131 4.209 4.340 -0.000 0.000 0.240 78 R C 0.309 176.676 176.300 0.112 0.000 1.139 78 R CA 1.366 57.513 56.100 0.079 0.000 0.952 78 R CB -0.850 29.499 30.300 0.081 0.000 0.854 78 R HN 0.080 nan 8.270 nan 0.000 0.436 79 Y N 2.826 123.131 120.300 0.009 0.000 2.650 79 Y HA -0.053 4.497 4.550 -0.000 0.000 0.342 79 Y C 0.585 176.492 175.900 0.011 0.000 1.110 79 Y CA 0.113 58.219 58.100 0.010 0.000 1.438 79 Y CB 0.561 39.027 38.460 0.010 0.000 1.181 79 Y HN 0.042 nan 8.280 nan 0.000 0.526 80 Q N 5.068 124.722 119.800 -0.244 0.000 2.247 80 Q HA 0.209 4.549 4.340 -0.000 0.000 0.211 80 Q C 0.022 175.880 176.000 -0.237 0.000 0.861 80 Q CA 0.056 55.758 55.803 -0.167 0.000 0.949 80 Q CB 0.266 28.941 28.738 -0.105 0.000 1.115 80 Q HN 0.707 nan 8.270 nan 0.000 0.507 81 L N 1.937 122.865 121.223 -0.490 0.000 2.467 81 L HA 0.065 4.405 4.340 -0.000 0.000 0.270 81 L C 1.121 177.906 176.870 -0.141 0.000 1.205 81 L CA -0.178 54.459 54.840 -0.338 0.000 0.828 81 L CB 0.137 41.922 42.059 -0.455 0.000 1.101 81 L HN 0.241 nan 8.230 nan 0.000 0.479 82 N N 1.986 120.646 118.700 -0.067 0.000 2.132 82 N HA -0.138 4.602 4.740 -0.000 0.000 0.280 82 N C 0.045 175.573 175.510 0.031 0.000 1.318 82 N CA 0.005 53.050 53.050 -0.007 0.000 0.822 82 N CB 0.576 39.066 38.487 0.005 0.000 1.058 82 N HN 0.648 nan 8.380 nan 0.000 0.489 83 D N 2.496 122.925 120.400 0.049 0.000 2.363 83 D HA 0.157 4.797 4.640 -0.000 0.000 0.214 83 D C -0.420 175.926 176.300 0.077 0.000 1.093 83 D CA -0.218 53.828 54.000 0.077 0.000 0.837 83 D CB 0.277 41.126 40.800 0.083 0.000 0.948 83 D HN 0.443 nan 8.370 nan 0.000 0.507 84 A N 0.149 123.012 122.820 0.072 0.000 2.374 84 A HA 0.600 4.920 4.320 -0.000 0.000 0.305 84 A C -1.182 176.446 177.584 0.073 0.000 1.053 84 A CA -0.833 51.254 52.037 0.083 0.000 0.726 84 A CB 2.271 21.335 19.000 0.107 0.000 1.229 84 A HN 0.111 nan 8.150 nan 0.000 0.431 85 V N 2.891 122.847 119.914 0.069 0.000 2.483 85 V HA 0.403 4.523 4.120 -0.000 0.000 0.295 85 V C -0.744 175.386 176.094 0.060 0.000 1.035 85 V CA -0.988 61.345 62.300 0.056 0.000 0.896 85 V CB 1.623 33.471 31.823 0.041 0.000 0.986 85 V HN 0.843 nan 8.190 nan 0.000 0.447 86 N N 6.364 125.099 118.700 0.059 0.000 2.415 86 N HA 0.252 4.992 4.740 -0.000 0.000 0.250 86 N C 0.906 176.438 175.510 0.035 0.000 1.127 86 N CA -0.023 53.069 53.050 0.069 0.000 0.945 86 N CB 1.419 39.957 38.487 0.085 0.000 1.196 86 N HN 0.662 nan 8.380 nan 0.000 0.499 87 L N 1.433 122.675 121.223 0.031 0.000 2.093 87 L HA -0.026 4.313 4.340 -0.000 0.000 0.208 87 L C -0.029 176.759 176.870 -0.136 0.000 1.085 87 L CA 1.187 55.995 54.840 -0.052 0.000 0.755 87 L CB -0.167 41.870 42.059 -0.036 0.000 0.904 87 L HN 0.432 nan 8.230 nan 0.000 0.435 88 Y N -1.047 119.275 120.300 0.038 0.000 2.462 88 Y HA 0.384 4.934 4.550 -0.000 0.000 0.346 88 Y C -0.242 175.719 175.900 0.101 0.000 0.976 88 Y CA -1.027 57.134 58.100 0.102 0.000 1.044 88 Y CB 1.599 40.189 38.460 0.216 0.000 1.230 88 Y HN -0.160 nan 8.280 nan 0.000 0.455 89 N N 2.177 121.047 118.700 0.284 0.000 2.824 89 N HA 0.125 4.865 4.740 -0.000 0.000 0.224 89 N C -1.983 173.650 175.510 0.204 0.000 1.418 89 N CA -0.323 52.857 53.050 0.217 0.000 0.743 89 N CB 0.466 39.042 38.487 0.149 0.000 1.395 89 N HN 0.513 nan 8.380 nan 0.000 0.548 90 E N 0.593 120.952 120.200 0.264 0.000 2.183 90 E HA 0.315 4.665 4.350 -0.000 0.000 0.271 90 E C 0.074 176.769 176.600 0.158 0.000 0.919 90 E CA -0.650 55.877 56.400 0.212 0.000 0.781 90 E CB 1.470 31.326 29.700 0.260 0.000 1.140 90 E HN 0.676 nan 8.360 nan 0.000 0.402 91 N N 0.700 119.467 118.700 0.111 0.000 2.476 91 N HA -0.002 4.738 4.740 -0.000 0.000 0.287 91 N C 0.797 176.361 175.510 0.089 0.000 1.262 91 N CA -0.401 52.709 53.050 0.101 0.000 0.980 91 N CB 0.178 38.719 38.487 0.090 0.000 1.163 91 N HN 0.460 nan 8.380 nan 0.000 0.592 92 Y N -0.980 119.306 120.300 -0.022 0.000 2.181 92 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 92 Y C 2.581 178.462 175.900 -0.032 0.000 1.146 92 Y CA 2.262 60.330 58.100 -0.055 0.000 1.164 92 Y CB -0.134 38.282 38.460 -0.072 0.000 0.982 92 Y HN 0.708 nan 8.280 nan 0.000 0.515 93 Q N 0.482 120.383 119.800 0.167 0.000 2.084 93 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 93 Q C 2.016 178.034 176.000 0.030 0.000 0.978 93 Q CA 2.171 58.032 55.803 0.096 0.000 0.844 93 Q CB -0.298 28.492 28.738 0.086 0.000 0.898 93 Q HN 0.602 nan 8.270 nan 0.000 0.426 94 Q N -0.477 119.343 119.800 0.033 0.000 2.119 94 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 94 Q C 2.126 178.138 176.000 0.020 0.000 0.972 94 Q CA 1.445 57.268 55.803 0.033 0.000 0.847 94 Q CB -0.092 28.683 28.738 0.061 0.000 0.903 94 Q HN 0.392 nan 8.270 nan 0.000 0.433 95 L N 0.665 121.867 121.223 -0.036 0.000 2.046 95 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 95 L C 2.525 179.344 176.870 -0.086 0.000 1.077 95 L CA 1.201 55.995 54.840 -0.078 0.000 0.747 95 L CB -0.441 41.453 42.059 -0.275 0.000 0.896 95 L HN 0.193 nan 8.230 nan 0.000 0.432 96 K N 0.284 120.595 120.400 -0.148 0.000 2.063 96 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 96 K C 2.015 178.610 176.600 -0.007 0.000 1.048 96 K CA 1.603 57.840 56.287 -0.084 0.000 0.928 96 K CB -0.041 32.434 32.500 -0.041 0.000 0.713 96 K HN 0.070 nan 8.250 nan 0.000 0.442 97 V N 1.416 121.332 119.914 0.004 0.000 2.287 97 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 97 V C 2.432 178.545 176.094 0.032 0.000 1.053 97 V CA 2.018 64.327 62.300 0.016 0.000 1.027 97 V CB -0.525 31.300 31.823 0.003 0.000 0.646 97 V HN 0.371 nan 8.190 nan 0.000 0.447 98 R N -0.601 119.921 120.500 0.038 0.000 2.081 98 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 98 R C 2.241 178.575 176.300 0.057 0.000 1.131 98 R CA 1.388 57.518 56.100 0.050 0.000 0.960 98 R CB -0.554 29.798 30.300 0.087 0.000 0.856 98 R HN 0.400 nan 8.270 nan 0.000 0.436 99 V N 1.414 121.372 119.914 0.075 0.000 2.295 99 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 99 V C 2.264 178.393 176.094 0.057 0.000 1.049 99 V CA 1.713 64.051 62.300 0.062 0.000 1.024 99 V CB -0.394 31.485 31.823 0.093 0.000 0.648 99 V HN 0.293 nan 8.190 nan 0.000 0.447 100 E N -0.320 119.911 120.200 0.053 0.000 2.038 100 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 100 E C 2.190 178.810 176.600 0.033 0.000 1.000 100 E CA 1.768 58.193 56.400 0.042 0.000 0.803 100 E CB -0.646 29.076 29.700 0.037 0.000 0.750 100 E HN 0.753 nan 8.360 nan 0.000 0.448 101 H N 0.731 119.771 119.070 -0.050 0.000 2.352 101 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 101 H C 1.931 177.209 175.328 -0.083 0.000 1.097 101 H CA 1.501 57.502 56.048 -0.078 0.000 1.311 101 H CB 0.404 30.114 29.762 -0.086 0.000 1.377 101 H HN 0.065 nan 8.280 nan 0.000 0.504 102 Q N 0.296 120.007 119.800 -0.148 0.000 2.124 102 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 102 Q C 2.402 178.354 176.000 -0.080 0.000 0.977 102 Q CA 1.338 57.042 55.803 -0.166 0.000 0.850 102 Q CB -0.155 28.491 28.738 -0.153 0.000 0.901 102 Q HN 0.611 nan 8.270 nan 0.000 0.429 103 M N 0.017 119.603 119.600 -0.023 0.000 2.509 103 M HA 0.036 4.515 4.480 -0.000 0.000 0.250 103 M C 0.441 176.705 176.300 -0.061 0.000 1.132 103 M CA 0.023 55.326 55.300 0.006 0.000 1.080 103 M CB 0.271 32.905 32.600 0.056 0.000 1.408 103 M HN -0.049 nan 8.290 nan 0.000 0.484 104 D N 2.523 122.849 120.400 -0.123 0.000 2.458 104 D HA 0.018 4.658 4.640 -0.000 0.000 0.243 104 D C -1.600 174.584 176.300 -0.193 0.000 1.146 104 D CA -1.114 52.796 54.000 -0.150 0.000 0.877 104 D CB 1.412 42.100 40.800 -0.186 0.000 1.176 104 D HN 0.064 nan 8.370 nan 0.000 0.461 105 P HA -0.112 nan 4.420 nan 0.000 0.228 105 P C 0.464 177.593 177.300 -0.284 0.000 1.151 105 P CA 0.948 63.959 63.100 -0.149 0.000 0.770 105 P CB 0.327 31.980 31.700 -0.078 0.000 0.786 106 Q N -0.791 118.727 119.800 -0.470 0.000 2.204 106 Q HA 0.085 4.425 4.340 -0.000 0.000 0.209 106 Q C 0.414 175.608 176.000 -1.343 0.000 0.861 106 Q CA -0.332 54.828 55.803 -1.072 0.000 0.971 106 Q CB -0.104 28.129 28.738 -0.841 0.000 1.095 106 Q HN 0.091 nan 8.270 nan 0.000 0.486 107 N N 0.362 118.617 118.700 -0.741 0.000 2.421 107 N HA -0.047 4.693 4.740 -0.000 0.000 0.260 107 N C -0.083 175.189 175.510 -0.396 0.000 1.173 107 N CA 0.104 52.791 53.050 -0.605 0.000 0.960 107 N CB 0.136 38.313 38.487 -0.517 0.000 1.273 107 N HN 0.270 nan 8.380 nan 0.000 0.497 108 W N 2.874 124.152 121.300 -0.036 0.000 2.374 108 W HA -0.056 4.604 4.660 -0.000 0.000 0.288 108 W C 2.134 178.639 176.519 -0.025 0.000 1.218 108 W CA 0.474 57.807 57.345 -0.021 0.000 1.245 108 W CB -0.181 29.275 29.460 -0.007 0.000 1.126 108 W HN 0.625 nan 8.180 nan 0.000 0.545 109 A N 0.790 123.695 122.820 0.141 0.000 2.067 109 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 109 A C 1.461 179.063 177.584 0.030 0.000 1.158 109 A CA 1.463 53.545 52.037 0.075 0.000 0.661 109 A CB -0.572 18.458 19.000 0.050 0.000 0.801 109 A HN 0.227 nan 8.150 nan 0.000 0.452 110 N N 0.207 118.908 118.700 0.002 0.000 2.276 110 N HA 0.064 4.804 4.740 -0.000 0.000 0.212 110 N C -0.516 175.004 175.510 0.017 0.000 1.127 110 N CA 0.101 53.150 53.050 -0.001 0.000 0.834 110 N CB -0.065 38.405 38.487 -0.028 0.000 1.014 110 N HN 0.437 nan 8.380 nan 0.000 0.491 111 N N 0.880 119.606 118.700 0.044 0.000 2.399 111 N HA 0.375 5.115 4.740 -0.000 0.000 0.284 111 N C -2.772 172.767 175.510 0.048 0.000 1.025 111 N CA -1.683 51.400 53.050 0.054 0.000 0.885 111 N CB 1.614 40.157 38.487 0.094 0.000 1.339 111 N HN -0.141 nan 8.380 nan 0.000 0.487 112 P HA 0.112 nan 4.420 nan 0.000 0.272 112 P C -0.545 176.761 177.300 0.010 0.000 1.240 112 P CA -0.291 62.820 63.100 0.018 0.000 0.791 112 P CB 0.541 32.246 31.700 0.008 0.000 0.978 113 K N 1.989 122.397 120.400 0.013 0.000 2.511 113 K HA 0.017 4.337 4.320 -0.000 0.000 0.280 113 K C 0.148 176.749 176.600 0.001 0.000 1.008 113 K CA -0.204 56.094 56.287 0.017 0.000 1.050 113 K CB -0.008 32.505 32.500 0.021 0.000 0.889 113 K HN 0.239 nan 8.250 nan 0.000 0.484 114 I N 4.054 124.625 120.570 0.003 0.000 2.938 114 I HA 0.086 4.256 4.170 -0.000 0.000 0.285 114 I C 0.724 176.787 176.117 -0.090 0.000 1.182 114 I CA 0.179 61.428 61.300 -0.086 0.000 1.388 114 I CB 0.455 38.392 38.000 -0.106 0.000 1.390 114 I HN 0.596 nan 8.210 nan 0.000 0.600 115 R N 4.661 125.034 120.500 -0.212 0.000 2.393 115 R HA 0.517 4.857 4.340 -0.000 0.000 0.315 115 R C -1.286 174.864 176.300 -0.250 0.000 0.952 115 R CA -0.588 55.444 56.100 -0.114 0.000 0.842 115 R CB 1.271 31.554 30.300 -0.029 0.000 1.163 115 R HN 0.307 nan 8.270 nan 0.000 0.450 116 F N 0.307 120.279 119.950 0.037 0.000 2.495 116 F HA 0.466 4.993 4.527 -0.000 0.000 0.327 116 F C 0.382 176.199 175.800 0.028 0.000 1.103 116 F CA -0.420 57.608 58.000 0.047 0.000 0.949 116 F CB 2.439 41.440 39.000 0.001 0.000 1.142 116 F HN 0.192 nan 8.300 nan 0.000 0.457 117 T N 3.034 117.735 114.554 0.245 0.000 2.928 117 T HA 0.500 4.850 4.350 -0.000 0.000 0.296 117 T C -0.587 174.056 174.700 -0.095 0.000 1.000 117 T CA -0.876 61.222 62.100 -0.003 0.000 0.989 117 T CB 1.388 70.238 68.868 -0.030 0.000 1.005 117 T HN 0.438 nan 8.240 nan 0.000 0.442 118 R N 1.709 122.021 120.500 -0.313 0.000 2.562 118 R HA 0.650 4.990 4.340 -0.000 0.000 0.298 118 R C -1.292 174.720 176.300 -0.481 0.000 0.961 118 R CA -0.725 55.249 56.100 -0.209 0.000 0.881 118 R CB 1.469 31.726 30.300 -0.071 0.000 1.159 118 R HN 0.498 nan 8.270 nan 0.000 0.450 119 F N 1.957 121.931 119.950 0.041 0.000 2.445 119 F HA 0.351 4.878 4.527 -0.000 0.000 0.348 119 F C -0.237 175.588 175.800 0.042 0.000 1.125 119 F CA -1.002 57.016 58.000 0.030 0.000 0.983 119 F CB 1.657 40.671 39.000 0.022 0.000 1.198 119 F HN 0.038 nan 8.300 nan 0.000 0.436 120 V N 2.671 122.679 119.914 0.156 0.000 2.398 120 V HA 0.711 4.831 4.120 -0.000 0.000 0.286 120 V C 0.017 176.179 176.094 0.112 0.000 1.026 120 V CA -0.413 61.961 62.300 0.123 0.000 0.868 120 V CB 1.720 33.593 31.823 0.084 0.000 0.982 120 V HN 0.882 nan 8.190 nan 0.000 0.443 121 T N 0.631 115.247 114.554 0.104 0.000 2.838 121 T HA 0.460 4.809 4.350 -0.000 0.000 0.292 121 T C -0.009 174.727 174.700 0.061 0.000 1.113 121 T CA -0.650 61.500 62.100 0.082 0.000 1.008 121 T CB 1.664 70.586 68.868 0.090 0.000 1.259 121 T HN 0.667 nan 8.240 nan 0.000 0.520 122 N N -0.260 118.467 118.700 0.045 0.000 2.740 122 N HA -0.123 4.617 4.740 -0.000 0.000 0.248 122 N C -0.398 175.113 175.510 0.003 0.000 1.062 122 N CA 0.359 53.426 53.050 0.028 0.000 0.704 122 N CB -1.101 37.407 38.487 0.036 0.000 0.968 122 N HN 0.590 nan 8.380 nan 0.000 0.547 123 V N 1.210 121.128 119.914 0.007 0.000 2.572 123 V HA 0.194 4.313 4.120 -0.000 0.000 0.291 123 V C 0.887 176.962 176.094 -0.032 0.000 1.039 123 V CA 0.563 62.858 62.300 -0.009 0.000 1.055 123 V CB 1.523 33.349 31.823 0.006 0.000 0.969 123 V HN 0.195 nan 8.190 nan 0.000 0.482 124 T N 4.119 118.618 114.554 -0.091 0.000 2.928 124 T HA 0.739 5.089 4.350 -0.000 0.000 0.296 124 T C -0.355 174.339 174.700 -0.010 0.000 1.000 124 T CA -0.324 61.711 62.100 -0.107 0.000 0.989 124 T CB 1.712 70.388 68.868 -0.319 0.000 1.005 124 T HN 0.948 nan 8.240 nan 0.000 0.442 125 A N 2.060 124.999 122.820 0.199 0.000 2.413 125 A HA 1.031 5.351 4.320 -0.000 0.000 0.307 125 A C -0.963 176.817 177.584 0.327 0.000 1.087 125 A CA -0.978 51.244 52.037 0.308 0.000 0.750 125 A CB 1.594 20.667 19.000 0.120 0.000 1.296 125 A HN 1.303 nan 8.150 nan 0.000 0.423 126 A N 1.272 124.260 122.820 0.280 0.000 2.488 126 A HA 0.626 4.946 4.320 -0.000 0.000 0.295 126 A C -0.530 177.121 177.584 0.111 0.000 1.045 126 A CA -0.578 51.511 52.037 0.086 0.000 0.703 126 A CB 0.921 19.838 19.000 -0.137 0.000 1.271 126 A HN 0.882 nan 8.150 nan 0.000 0.400 127 K N 1.689 122.124 120.400 0.058 0.000 2.401 127 K HA 0.112 4.432 4.320 -0.000 0.000 0.278 127 K C -0.196 176.467 176.600 0.105 0.000 1.018 127 K CA 0.046 56.370 56.287 0.063 0.000 0.981 127 K CB 0.338 32.849 32.500 0.019 0.000 0.933 127 K HN 0.786 nan 8.250 nan 0.000 0.477 128 D N 2.698 123.188 120.400 0.150 0.000 2.455 128 D HA -0.036 4.604 4.640 -0.000 0.000 0.241 128 D C 0.656 176.999 176.300 0.072 0.000 1.138 128 D CA 0.090 54.201 54.000 0.185 0.000 0.877 128 D CB 0.835 41.732 40.800 0.161 0.000 1.187 128 D HN 0.345 nan 8.370 nan 0.000 0.451 129 K N 1.561 121.986 120.400 0.043 0.000 2.366 129 K HA 0.002 4.322 4.320 -0.000 0.000 0.198 129 K C 1.212 177.823 176.600 0.017 0.000 1.044 129 K CA 0.458 56.753 56.287 0.015 0.000 0.973 129 K CB 0.189 32.687 32.500 -0.003 0.000 0.767 129 K HN 0.266 nan 8.250 nan 0.000 0.475 130 S N 0.059 115.776 115.700 0.028 0.000 2.566 130 S HA 0.176 4.646 4.470 -0.000 0.000 0.234 130 S C 0.698 175.309 174.600 0.018 0.000 1.075 130 S CA -0.053 58.159 58.200 0.021 0.000 0.926 130 S CB 0.597 63.810 63.200 0.022 0.000 0.811 130 S HN 0.274 nan 8.310 nan 0.000 0.518 131 A N 2.866 125.701 122.820 0.025 0.000 2.508 131 A HA 0.541 4.861 4.320 -0.000 0.000 0.336 131 A C -1.988 175.602 177.584 0.011 0.000 1.360 131 A CA -1.537 50.508 52.037 0.013 0.000 0.841 131 A CB 0.568 19.573 19.000 0.008 0.000 1.136 131 A HN 0.130 nan 8.150 nan 0.000 0.489 132 P HA -0.162 nan 4.420 nan 0.000 0.225 132 P C 0.680 177.981 177.300 0.001 0.000 1.148 132 P CA 1.124 64.228 63.100 0.006 0.000 0.779 132 P CB 0.328 32.029 31.700 0.001 0.000 0.780 133 E N -0.844 119.355 120.200 -0.002 0.000 2.427 133 E HA 0.020 4.370 4.350 -0.000 0.000 0.196 133 E C 0.643 177.243 176.600 -0.000 0.000 1.028 133 E CA 0.144 56.543 56.400 -0.003 0.000 0.864 133 E CB 0.016 29.713 29.700 -0.005 0.000 0.813 133 E HN 0.253 nan 8.360 nan 0.000 0.514 134 I N 2.109 122.671 120.570 -0.014 0.000 2.331 134 I HA 0.196 4.366 4.170 -0.000 0.000 0.292 134 I C -0.138 175.944 176.117 -0.059 0.000 0.998 134 I CA -0.325 60.946 61.300 -0.049 0.000 1.267 134 I CB 0.966 38.904 38.000 -0.103 0.000 1.386 134 I HN -0.038 nan 8.210 nan 0.000 0.476 135 L N 6.291 127.503 121.223 -0.019 0.000 2.305 135 L HA 0.388 4.728 4.340 -0.000 0.000 0.284 135 L C 0.110 177.004 176.870 0.041 0.000 1.013 135 L CA -0.702 54.162 54.840 0.040 0.000 0.819 135 L CB 1.018 43.131 42.059 0.090 0.000 1.227 135 L HN 0.439 nan 8.230 nan 0.000 0.417 136 H N 3.155 122.332 119.070 0.179 0.000 2.646 136 H HA 0.403 4.959 4.556 -0.000 0.000 0.325 136 H C -0.554 175.049 175.328 0.458 0.000 1.075 136 H CA -0.165 56.045 56.048 0.271 0.000 1.421 136 H CB 2.074 31.886 29.762 0.083 0.000 1.461 136 H HN 0.234 nan 8.280 nan 0.000 0.525 137 V N 4.388 124.652 119.914 0.583 0.000 2.760 137 V HA 0.357 4.477 4.120 -0.000 0.000 0.309 137 V C -0.005 176.247 176.094 0.263 0.000 1.077 137 V CA -0.899 61.644 62.300 0.405 0.000 0.910 137 V CB 2.733 34.763 31.823 0.344 0.000 1.008 137 V HN 0.696 nan 8.190 nan 0.000 0.424 138 R N 2.681 123.137 120.500 -0.074 0.000 2.561 138 R HA 0.795 5.135 4.340 -0.000 0.000 0.297 138 R C -0.903 175.349 176.300 -0.081 0.000 0.969 138 R CA -0.101 55.912 56.100 -0.145 0.000 0.879 138 R CB 2.040 32.007 30.300 -0.555 0.000 1.178 138 R HN 0.956 nan 8.270 nan 0.000 0.445 139 S N 2.658 118.374 115.700 0.028 0.000 2.550 139 S HA 0.497 4.967 4.470 -0.000 0.000 0.270 139 S C -1.374 173.273 174.600 0.079 0.000 1.145 139 S CA -1.162 57.068 58.200 0.051 0.000 0.852 139 S CB 1.737 64.988 63.200 0.086 0.000 1.119 139 S HN 0.603 nan 8.310 nan 0.000 0.465 140 N N 0.769 119.518 118.700 0.081 0.000 2.443 140 N HA 0.697 5.437 4.740 -0.000 0.000 0.295 140 N C -1.317 174.270 175.510 0.128 0.000 1.076 140 N CA -0.519 52.593 53.050 0.104 0.000 0.919 140 N CB 1.490 40.036 38.487 0.098 0.000 1.176 140 N HN 0.713 nan 8.380 nan 0.000 0.487 141 L N 2.081 123.392 121.223 0.146 0.000 2.385 141 L HA 0.620 4.960 4.340 -0.000 0.000 0.273 141 L C -1.247 175.719 176.870 0.160 0.000 0.990 141 L CA -0.448 54.488 54.840 0.161 0.000 0.821 141 L CB 1.239 43.391 42.059 0.155 0.000 1.279 141 L HN 0.477 nan 8.230 nan 0.000 0.412 142 I N 5.823 126.497 120.570 0.173 0.000 2.354 142 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 142 I C -0.858 175.418 176.117 0.264 0.000 0.989 142 I CA -0.545 60.795 61.300 0.067 0.000 1.188 142 I CB 1.753 39.723 38.000 -0.051 0.000 1.342 142 I HN 0.507 nan 8.210 nan 0.000 0.457 143 L N 6.748 128.105 121.223 0.224 0.000 2.349 143 L HA 0.457 4.797 4.340 -0.000 0.000 0.278 143 L C -0.761 176.359 176.870 0.417 0.000 0.996 143 L CA -0.481 54.561 54.840 0.337 0.000 0.825 143 L CB 1.183 43.405 42.059 0.271 0.000 1.243 143 L HN 0.620 nan 8.230 nan 0.000 0.412 144 H N 6.172 125.429 119.070 0.310 0.000 2.488 144 H HA 0.398 4.953 4.556 -0.000 0.000 0.322 144 H C -1.401 174.019 175.328 0.153 0.000 1.078 144 H CA -0.679 55.505 56.048 0.228 0.000 1.260 144 H CB 1.378 31.294 29.762 0.258 0.000 1.425 144 H HN 0.669 nan 8.280 nan 0.000 0.471 145 R N 3.865 124.235 120.500 -0.217 0.000 2.439 145 R HA 0.606 4.946 4.340 -0.000 0.000 0.310 145 R C -1.767 174.255 176.300 -0.464 0.000 0.955 145 R CA -0.724 55.159 56.100 -0.361 0.000 0.853 145 R CB 1.141 31.319 30.300 -0.202 0.000 1.171 145 R HN 0.649 nan 8.270 nan 0.000 0.449 146 A N 5.054 127.637 122.820 -0.395 0.000 2.355 146 A HA 0.733 5.052 4.320 -0.000 0.000 0.317 146 A C -0.977 176.487 177.584 -0.199 0.000 1.094 146 A CA -0.872 51.013 52.037 -0.255 0.000 0.764 146 A CB 1.090 20.034 19.000 -0.093 0.000 1.230 146 A HN 0.953 nan 8.150 nan 0.000 0.448 147 R N 1.426 121.833 120.500 -0.155 0.000 2.716 147 R HA 0.685 5.025 4.340 -0.000 0.000 0.271 147 R C -0.695 175.552 176.300 -0.088 0.000 1.028 147 R CA -1.026 55.001 56.100 -0.122 0.000 0.883 147 R CB 0.676 30.891 30.300 -0.141 0.000 1.250 147 R HN 0.487 nan 8.270 nan 0.000 0.465 148 R N 1.147 121.610 120.500 -0.062 0.000 3.525 148 R HA -0.254 4.085 4.340 -0.000 0.000 0.276 148 R C -0.413 175.865 176.300 -0.037 0.000 1.116 148 R CA 1.467 57.539 56.100 -0.046 0.000 0.745 148 R CB -2.164 28.102 30.300 -0.057 0.000 1.185 148 R HN 1.137 nan 8.270 nan 0.000 0.454 149 E N -2.664 117.519 120.200 -0.029 0.000 4.625 149 E HA -0.340 4.010 4.350 -0.000 0.000 0.165 149 E C 0.292 176.884 176.600 -0.014 0.000 1.173 149 E CA 2.038 58.428 56.400 -0.016 0.000 2.452 149 E CB -1.179 28.515 29.700 -0.011 0.000 1.745 149 E HN 0.667 nan 8.360 nan 0.000 0.486 150 N N 0.464 119.152 118.700 -0.020 0.000 2.240 150 N HA 0.087 4.827 4.740 -0.000 0.000 0.240 150 N C -0.549 174.948 175.510 -0.021 0.000 1.277 150 N CA -0.106 52.937 53.050 -0.011 0.000 0.873 150 N CB 0.569 39.055 38.487 -0.002 0.000 1.222 150 N HN 0.208 nan 8.380 nan 0.000 0.507 151 Q N 1.063 120.831 119.800 -0.053 0.000 2.278 151 Q HA 0.523 4.863 4.340 -0.000 0.000 0.257 151 Q C -1.404 174.535 176.000 -0.101 0.000 0.928 151 Q CA -0.522 55.233 55.803 -0.081 0.000 0.932 151 Q CB 1.125 29.764 28.738 -0.164 0.000 1.221 151 Q HN 0.054 nan 8.270 nan 0.000 0.434 152 V N 4.631 124.498 119.914 -0.079 0.000 2.569 152 V HA 0.391 4.510 4.120 -0.000 0.000 0.301 152 V C -1.030 174.995 176.094 -0.115 0.000 1.044 152 V CA -0.838 61.376 62.300 -0.144 0.000 0.874 152 V CB 2.073 33.853 31.823 -0.071 0.000 1.002 152 V HN 0.815 nan 8.190 nan 0.000 0.424 153 D N 3.274 123.566 120.400 -0.180 0.000 2.649 153 D HA 0.591 5.231 4.640 -0.000 0.000 0.249 153 D C -1.005 175.154 176.300 -0.236 0.000 1.112 153 D CA -0.217 53.666 54.000 -0.196 0.000 0.850 153 D CB 2.946 43.653 40.800 -0.155 0.000 1.399 153 D HN 0.272 nan 8.370 nan 0.000 0.503 154 V N 2.666 122.414 119.914 -0.276 0.000 2.444 154 V HA 0.447 4.566 4.120 -0.000 0.000 0.294 154 V C -0.597 175.316 176.094 -0.301 0.000 1.022 154 V CA -0.747 61.453 62.300 -0.168 0.000 0.850 154 V CB 0.948 32.742 31.823 -0.049 0.000 0.992 154 V HN 0.333 nan 8.190 nan 0.000 0.426 155 F N 3.774 123.693 119.950 -0.052 0.000 2.458 155 F HA 0.732 5.259 4.527 -0.000 0.000 0.330 155 F C -0.471 175.263 175.800 -0.111 0.000 1.082 155 F CA -0.748 57.329 58.000 0.129 0.000 0.995 155 F CB 1.596 40.721 39.000 0.208 0.000 1.170 155 F HN 0.343 nan 8.300 nan 0.000 0.478 156 Y N 1.153 121.659 120.300 0.344 0.000 2.373 156 Y HA 0.735 5.284 4.550 -0.000 0.000 0.336 156 Y C -0.204 175.711 175.900 0.025 0.000 0.979 156 Y CA -1.084 57.099 58.100 0.139 0.000 1.080 156 Y CB 1.964 40.438 38.460 0.024 0.000 1.190 156 Y HN 0.770 nan 8.280 nan 0.000 0.446 157 A N 1.124 124.060 122.820 0.194 0.000 2.612 157 A HA 0.819 5.139 4.320 -0.000 0.000 0.293 157 A C -1.265 176.384 177.584 0.107 0.000 1.075 157 A CA -0.858 51.245 52.037 0.109 0.000 0.680 157 A CB 1.351 20.483 19.000 0.221 0.000 1.279 157 A HN 0.485 nan 8.150 nan 0.000 0.411 158 T N 1.757 116.357 114.554 0.078 0.000 2.770 158 T HA 0.528 4.878 4.350 -0.000 0.000 0.283 158 T C -0.327 174.433 174.700 0.100 0.000 0.988 158 T CA -0.216 61.939 62.100 0.092 0.000 0.957 158 T CB 0.607 69.530 68.868 0.092 0.000 0.930 158 T HN 0.543 nan 8.240 nan 0.000 0.443 159 R N 2.527 123.097 120.500 0.116 0.000 2.229 159 R HA 0.381 4.721 4.340 -0.000 0.000 0.328 159 R C -0.051 176.357 176.300 0.179 0.000 1.009 159 R CA -0.350 55.828 56.100 0.129 0.000 0.864 159 R CB 0.732 31.121 30.300 0.148 0.000 1.085 159 R HN 0.587 nan 8.270 nan 0.000 0.453 160 E N 2.615 122.954 120.200 0.233 0.000 2.073 160 E HA 0.189 4.539 4.350 -0.000 0.000 0.269 160 E C -0.906 175.870 176.600 0.293 0.000 0.917 160 E CA -0.557 56.028 56.400 0.308 0.000 0.757 160 E CB 1.158 31.103 29.700 0.410 0.000 1.111 160 E HN 0.398 nan 8.360 nan 0.000 0.410 161 D N 2.397 122.980 120.400 0.305 0.000 2.269 161 D HA 0.328 4.968 4.640 -0.000 0.000 0.244 161 D C -0.397 176.046 176.300 0.238 0.000 0.992 161 D CA -0.607 53.530 54.000 0.229 0.000 0.894 161 D CB 1.588 42.586 40.800 0.330 0.000 1.248 161 D HN 0.113 nan 8.370 nan 0.000 0.468 162 K N 0.924 121.357 120.400 0.055 0.000 2.323 162 K HA 0.443 4.763 4.320 -0.000 0.000 0.259 162 K C -0.962 175.592 176.600 -0.078 0.000 0.947 162 K CA -0.741 55.544 56.287 -0.003 0.000 0.819 162 K CB 1.788 34.241 32.500 -0.078 0.000 1.109 162 K HN 0.287 nan 8.250 nan 0.000 0.429 163 W N 1.965 123.246 121.300 -0.031 0.000 2.639 163 W HA 0.441 5.101 4.660 -0.000 0.000 0.347 163 W C -0.161 176.327 176.519 -0.051 0.000 1.067 163 W CA -0.590 56.745 57.345 -0.017 0.000 1.218 163 W CB 1.413 30.881 29.460 0.012 0.000 1.393 163 W HN 0.301 nan 8.180 nan 0.000 0.557 164 K N 2.522 123.039 120.400 0.195 0.000 2.397 164 K HA 0.495 4.814 4.320 -0.000 0.000 0.253 164 K C -0.294 176.352 176.600 0.076 0.000 0.932 164 K CA -0.759 55.577 56.287 0.082 0.000 0.795 164 K CB 1.133 33.645 32.500 0.019 0.000 1.159 164 K HN 0.520 nan 8.250 nan 0.000 0.424 165 R N 3.585 124.108 120.500 0.039 0.000 2.537 165 R HA 0.213 4.553 4.340 -0.000 0.000 0.280 165 R C 0.140 176.439 176.300 -0.003 0.000 1.058 165 R CA -0.255 55.852 56.100 0.012 0.000 1.057 165 R CB 0.340 30.638 30.300 -0.003 0.000 0.973 165 R HN 0.445 nan 8.270 nan 0.000 0.438 166 I N 1.614 122.175 120.570 -0.014 0.000 2.525 166 I HA 0.150 4.320 4.170 -0.000 0.000 0.301 166 I C 0.986 177.087 176.117 -0.026 0.000 0.992 166 I CA -0.746 60.540 61.300 -0.023 0.000 1.162 166 I CB 1.105 39.087 38.000 -0.030 0.000 1.332 166 I HN 0.672 nan 8.210 nan 0.000 0.458 167 E N 2.853 123.037 120.200 -0.026 0.000 2.480 167 E HA 0.382 4.732 4.350 -0.000 0.000 0.258 167 E C 1.144 177.728 176.600 -0.026 0.000 0.984 167 E CA 0.469 56.854 56.400 -0.025 0.000 0.930 167 E CB -0.216 29.470 29.700 -0.023 0.000 0.936 167 E HN 1.154 nan 8.360 nan 0.000 0.466 168 G N 1.003 109.787 108.800 -0.027 0.000 2.238 168 G HA2 0.180 4.139 3.960 -0.000 0.000 0.217 168 G HA3 0.180 4.139 3.960 -0.000 0.000 0.217 168 G C 1.459 176.338 174.900 -0.036 0.000 0.996 168 G CA 1.069 46.152 45.100 -0.029 0.000 0.632 168 G HN 2.276 nan 8.290 nan 0.000 0.503 169 G N -0.940 107.837 108.800 -0.039 0.000 2.253 169 G HA2 0.292 4.251 3.960 -0.000 0.000 0.209 169 G HA3 0.292 4.251 3.960 -0.000 0.000 0.209 169 G C 1.452 176.315 174.900 -0.062 0.000 0.997 169 G CA 0.965 46.037 45.100 -0.046 0.000 0.640 169 G HN 2.036 nan 8.290 nan 0.000 0.496 170 G N -0.181 108.579 108.800 -0.068 0.000 2.667 170 G HA2 0.541 4.501 3.960 -0.000 0.000 0.250 170 G HA3 0.541 4.501 3.960 -0.000 0.000 0.250 170 G C -0.180 174.677 174.900 -0.072 0.000 1.212 170 G CA 0.037 45.079 45.100 -0.096 0.000 0.874 170 G HN 0.852 nan 8.290 nan 0.000 0.561 171 I N -0.041 120.477 120.570 -0.086 0.000 2.534 171 I HA 0.362 4.531 4.170 -0.000 0.000 0.288 171 I C -0.418 175.795 176.117 0.160 0.000 1.077 171 I CA -0.622 60.695 61.300 0.027 0.000 1.051 171 I CB 2.427 40.414 38.000 -0.022 0.000 1.234 171 I HN 0.312 nan 8.210 nan 0.000 0.425 172 K N 4.740 125.279 120.400 0.233 0.000 2.375 172 K HA 0.553 4.873 4.320 -0.000 0.000 0.249 172 K C -1.217 175.393 176.600 0.018 0.000 0.942 172 K CA -1.076 55.309 56.287 0.163 0.000 0.806 172 K CB 3.089 35.583 32.500 -0.010 0.000 1.227 172 K HN 0.319 nan 8.250 nan 0.000 0.430 173 L N 3.123 124.072 121.223 -0.457 0.000 2.361 173 L HA 0.056 4.396 4.340 -0.000 0.000 0.278 173 L C 0.373 176.991 176.870 -0.419 0.000 1.113 173 L CA 0.500 54.786 54.840 -0.922 0.000 0.849 173 L CB 1.016 42.389 42.059 -1.144 0.000 1.155 173 L HN 0.582 nan 8.230 nan 0.000 0.452 174 V N 3.567 123.289 119.914 -0.319 0.000 2.795 174 V HA 0.212 4.332 4.120 -0.000 0.000 0.243 174 V C 0.540 176.565 176.094 -0.116 0.000 1.069 174 V CA 0.590 62.796 62.300 -0.156 0.000 1.089 174 V CB -0.116 31.649 31.823 -0.097 0.000 0.756 174 V HN 0.868 nan 8.190 nan 0.000 0.471 175 E N 0.167 120.282 120.200 -0.142 0.000 2.321 175 E HA 0.492 4.842 4.350 -0.000 0.000 0.281 175 E C -0.903 175.657 176.600 -0.068 0.000 0.910 175 E CA -0.695 55.675 56.400 -0.051 0.000 0.770 175 E CB 2.094 31.802 29.700 0.012 0.000 1.225 175 E HN 0.230 nan 8.360 nan 0.000 0.417 176 R N 4.449 124.925 120.500 -0.039 0.000 2.561 176 R HA 0.488 4.828 4.340 -0.000 0.000 0.297 176 R C -1.956 174.334 176.300 -0.017 0.000 0.969 176 R CA -0.530 55.537 56.100 -0.054 0.000 0.879 176 R CB 1.024 31.226 30.300 -0.164 0.000 1.178 176 R HN 0.432 nan 8.270 nan 0.000 0.445 177 F N 4.906 124.818 119.950 -0.063 0.000 2.529 177 F HA 0.571 5.097 4.527 -0.000 0.000 0.320 177 F C -1.589 174.213 175.800 0.003 0.000 1.118 177 F CA -0.647 57.336 58.000 -0.029 0.000 0.915 177 F CB 1.820 40.847 39.000 0.045 0.000 1.161 177 F HN 0.189 nan 8.300 nan 0.000 0.445 178 V N 4.952 124.394 119.914 -0.788 0.000 2.525 178 V HA 0.251 4.371 4.120 -0.000 0.000 0.299 178 V C -1.161 174.491 176.094 -0.737 0.000 1.034 178 V CA -0.790 61.204 62.300 -0.511 0.000 0.863 178 V CB 1.676 33.392 31.823 -0.177 0.000 0.999 178 V HN 0.666 nan 8.190 nan 0.000 0.423 179 D N 3.606 123.743 120.400 -0.439 0.000 2.441 179 D HA 0.127 4.767 4.640 -0.000 0.000 0.221 179 D C -0.535 175.753 176.300 -0.021 0.000 1.156 179 D CA -0.304 53.591 54.000 -0.175 0.000 0.896 179 D CB 0.324 41.163 40.800 0.065 0.000 1.028 179 D HN 0.452 nan 8.370 nan 0.000 0.509 180 Y N 5.227 125.490 120.300 -0.061 0.000 2.544 180 Y HA 0.150 4.700 4.550 -0.000 0.000 0.330 180 Y C -1.266 174.663 175.900 0.048 0.000 1.136 180 Y CA -1.498 56.614 58.100 0.019 0.000 1.417 180 Y CB 1.170 39.661 38.460 0.052 0.000 1.229 180 Y HN 0.360 nan 8.280 nan 0.000 0.532 181 P HA -0.090 nan 4.420 nan 0.000 0.225 181 P C -0.847 176.383 177.300 -0.116 0.000 1.156 181 P CA 1.022 63.981 63.100 -0.236 0.000 0.787 181 P CB 0.346 31.895 31.700 -0.252 0.000 0.802 182 E N 0.280 120.438 120.200 -0.070 0.000 2.081 182 E HA 0.183 4.533 4.350 -0.000 0.000 0.276 182 E C 0.973 177.687 176.600 0.190 0.000 0.950 182 E CA -0.506 55.952 56.400 0.096 0.000 0.776 182 E CB 1.200 31.004 29.700 0.174 0.000 1.094 182 E HN -0.184 nan 8.360 nan 0.000 0.402 183 R N 3.760 124.325 120.500 0.108 0.000 2.091 183 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 183 R C 0.370 176.730 176.300 0.099 0.000 1.136 183 R CA 1.554 57.715 56.100 0.102 0.000 0.959 183 R CB 0.093 30.430 30.300 0.061 0.000 0.856 183 R HN 0.555 nan 8.270 nan 0.000 0.437 184 I N 2.199 122.817 120.570 0.081 0.000 2.460 184 I HA 0.331 4.500 4.170 -0.000 0.000 0.277 184 I C -2.282 173.878 176.117 0.070 0.000 1.057 184 I CA -2.571 58.765 61.300 0.059 0.000 1.179 184 I CB 1.711 39.727 38.000 0.028 0.000 1.329 184 I HN -0.036 nan 8.210 nan 0.000 0.478 185 P HA 0.008 nan 4.420 nan 0.000 0.265 185 P C -0.359 176.950 177.300 0.015 0.000 1.193 185 P CA -0.044 63.115 63.100 0.098 0.000 0.765 185 P CB 0.481 32.236 31.700 0.091 0.000 0.823 186 Q N 1.156 120.946 119.800 -0.017 0.000 2.302 186 Q HA 0.115 4.455 4.340 -0.000 0.000 0.332 186 Q C 0.202 176.121 176.000 -0.134 0.000 0.913 186 Q CA 0.202 55.956 55.803 -0.083 0.000 1.098 186 Q CB -0.235 28.463 28.738 -0.068 0.000 1.236 186 Q HN 0.493 nan 8.270 nan 0.000 0.436 187 T N -3.801 110.686 114.554 -0.112 0.000 3.228 187 T HA 0.183 4.532 4.350 -0.000 0.000 0.278 187 T C 0.647 175.439 174.700 0.154 0.000 1.014 187 T CA -0.315 61.725 62.100 -0.100 0.000 0.904 187 T CB -0.066 68.522 68.868 -0.466 0.000 1.110 187 T HN 0.414 nan 8.240 nan 0.000 0.541 188 H N 0.853 119.917 119.070 -0.010 0.000 4.912 188 H HA -0.246 4.310 4.556 -0.000 0.000 0.078 188 H C 0.321 175.669 175.328 0.033 0.000 0.572 188 H CA 2.245 58.301 56.048 0.013 0.000 1.083 188 H CB -1.538 28.232 29.762 0.014 0.000 0.482 188 H HN 0.739 nan 8.280 nan 0.000 0.736 189 N N -0.124 118.699 118.700 0.204 0.000 3.308 189 N HA 0.400 5.139 4.740 -0.000 0.000 0.276 189 N C -0.946 174.687 175.510 0.205 0.000 1.533 189 N CA -0.646 52.486 53.050 0.136 0.000 0.878 189 N CB 0.909 39.452 38.487 0.094 0.000 1.566 189 N HN 0.069 nan 8.380 nan 0.000 0.546 190 L N -0.303 120.970 121.223 0.084 0.000 3.209 190 L HA 0.510 4.849 4.340 -0.000 0.000 0.279 190 L C -0.676 176.154 176.870 -0.068 0.000 1.301 190 L CA -0.318 54.547 54.840 0.043 0.000 1.004 190 L CB 0.161 42.173 42.059 -0.077 0.000 1.402 190 L HN 0.635 nan 8.230 nan 0.000 0.577 191 L N 1.468 122.652 121.223 -0.064 0.000 2.672 191 L HA 0.313 4.652 4.340 -0.000 0.000 0.238 191 L C -0.366 176.390 176.870 -0.190 0.000 1.392 191 L CA -0.067 54.704 54.840 -0.116 0.000 1.238 191 L CB -0.071 41.937 42.059 -0.087 0.000 1.548 191 L HN 0.136 nan 8.230 nan 0.000 0.423 192 V N -2.668 117.091 119.914 -0.259 0.000 2.925 192 V HA 0.524 4.644 4.120 -0.000 0.000 0.311 192 V C -0.334 175.528 176.094 -0.387 0.000 1.104 192 V CA -0.982 61.095 62.300 -0.373 0.000 0.954 192 V CB 1.607 33.141 31.823 -0.482 0.000 1.022 192 V HN 0.161 nan 8.190 nan 0.000 0.427 193 F N 3.661 123.400 119.950 -0.353 0.000 2.405 193 F HA 0.510 5.037 4.527 -0.000 0.000 0.358 193 F C 0.659 176.321 175.800 -0.230 0.000 1.151 193 F CA -0.389 57.378 58.000 -0.388 0.000 1.161 193 F CB 0.666 39.231 39.000 -0.724 0.000 1.245 193 F HN 0.383 nan 8.300 nan 0.000 0.545 194 L N 0.000 121.274 121.223 0.086 0.000 2.949 194 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 194 L CA 0.000 54.884 54.840 0.073 0.000 0.813 194 L CB 0.000 42.086 42.059 0.046 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502