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 2pno_1_F DATA FIRST_RESID 2 DATA SEQUENCE KDEVALLAAV TLLGVLLQAY FSLQVISARR AFRVSPPLTT GPPEFERVYR DATA SEQUENCE AQVNCSEYFP LFLATLWVAG IFFHEGAAAL CGLVYLFARL RYFQGYARSA DATA SEQUENCE QLRLAPLYAS ARALWLLVAL AALGLLAHFL PAALRAALLG RLRTLL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.611 176.600 0.018 0.000 0.988 2 K CA 0.000 56.306 56.287 0.032 0.000 0.838 2 K CB 0.000 32.513 32.500 0.022 0.000 1.064 3 D N 1.057 121.458 120.400 0.000 0.000 2.240 3 D HA -0.003 4.638 4.640 0.001 0.000 0.206 3 D C 1.473 177.756 176.300 -0.029 0.000 0.963 3 D CA 1.312 55.304 54.000 -0.013 0.000 0.863 3 D CB 0.306 41.095 40.800 -0.018 0.000 0.973 3 D HN 0.430 nan 8.370 nan 0.000 0.501 4 E N 0.432 120.614 120.200 -0.031 0.000 2.463 4 E HA 0.236 4.587 4.350 0.001 0.000 0.191 4 E C 1.317 177.885 176.600 -0.053 0.000 1.083 4 E CA 0.175 56.542 56.400 -0.055 0.000 0.872 4 E CB -0.197 29.468 29.700 -0.059 0.000 0.966 4 E HN 0.172 nan 8.360 nan 0.000 0.491 5 V N -2.006 117.890 119.914 -0.030 0.000 3.400 5 V HA 0.417 4.537 4.120 0.001 0.000 0.281 5 V C 2.126 178.181 176.094 -0.064 0.000 1.617 5 V CA 0.954 63.236 62.300 -0.030 0.000 1.044 5 V CB 0.631 32.537 31.823 0.138 0.000 0.858 5 V HN 0.545 nan 8.190 nan 0.000 0.425 6 A N -0.027 122.773 122.820 -0.034 0.000 1.969 6 A HA -0.096 4.224 4.320 0.001 0.000 0.218 6 A C 1.876 179.429 177.584 -0.053 0.000 1.169 6 A CA 1.874 53.900 52.037 -0.017 0.000 0.635 6 A CB -0.257 18.740 19.000 -0.005 0.000 0.810 6 A HN 0.436 nan 8.150 nan 0.000 0.445 7 L N -0.236 120.933 121.223 -0.090 0.000 2.044 7 L HA -0.062 4.279 4.340 0.001 0.000 0.205 7 L C 2.449 179.222 176.870 -0.163 0.000 1.075 7 L CA 1.382 56.166 54.840 -0.093 0.000 0.747 7 L CB -0.537 41.474 42.059 -0.079 0.000 0.903 7 L HN 0.402 nan 8.230 nan 0.000 0.435 8 L N -1.057 119.972 121.223 -0.324 0.000 1.971 8 L HA -0.272 4.069 4.340 0.001 0.000 0.215 8 L C 2.669 179.259 176.870 -0.467 0.000 1.072 8 L CA 1.499 55.961 54.840 -0.630 0.000 0.758 8 L CB -1.163 40.133 42.059 -1.270 0.000 0.889 8 L HN 0.309 nan 8.230 nan 0.000 0.433 9 A N -0.033 122.632 122.820 -0.259 0.000 1.948 9 A HA -0.241 4.079 4.320 0.001 0.000 0.220 9 A C 2.497 180.137 177.584 0.093 0.000 1.177 9 A CA 2.118 54.232 52.037 0.128 0.000 0.636 9 A CB -0.704 18.415 19.000 0.197 0.000 0.815 9 A HN 0.482 nan 8.150 nan 0.000 0.449 10 A N -0.734 122.098 122.820 0.021 0.000 1.840 10 A HA 0.047 4.367 4.320 0.001 0.000 0.214 10 A C 2.208 179.833 177.584 0.069 0.000 1.198 10 A CA 1.619 53.681 52.037 0.042 0.000 0.608 10 A CB -1.103 17.907 19.000 0.016 0.000 0.839 10 A HN 0.428 nan 8.150 nan 0.000 0.443 11 V N 0.170 120.113 119.914 0.048 0.000 2.282 11 V HA -0.296 3.824 4.120 0.001 0.000 0.249 11 V C 2.765 178.999 176.094 0.233 0.000 1.057 11 V CA 2.627 65.001 62.300 0.124 0.000 1.032 11 V CB -1.394 30.489 31.823 0.101 0.000 0.645 11 V HN 0.639 nan 8.190 nan 0.000 0.447 12 T N 0.205 114.875 114.554 0.192 0.000 2.635 12 T HA -0.254 4.096 4.350 0.001 0.000 0.267 12 T C 1.871 176.763 174.700 0.319 0.000 1.040 12 T CA 2.131 64.416 62.100 0.309 0.000 1.156 12 T CB -0.405 68.688 68.868 0.375 0.000 0.863 12 T HN 0.330 nan 8.240 nan 0.000 0.430 13 L N 0.508 121.864 121.223 0.222 0.000 2.083 13 L HA 0.035 4.375 4.340 0.001 0.000 0.209 13 L C 2.179 179.138 176.870 0.149 0.000 1.083 13 L CA 1.362 56.306 54.840 0.173 0.000 0.752 13 L CB -0.664 41.466 42.059 0.119 0.000 0.899 13 L HN 0.155 nan 8.230 nan 0.000 0.433 14 L N -0.316 120.991 121.223 0.139 0.000 2.012 14 L HA -0.089 4.251 4.340 0.001 0.000 0.210 14 L C 2.407 179.335 176.870 0.097 0.000 1.073 14 L CA 2.105 56.999 54.840 0.092 0.000 0.748 14 L CB -1.346 40.765 42.059 0.085 0.000 0.891 14 L HN 0.345 nan 8.230 nan 0.000 0.431 15 G N -1.292 107.649 108.800 0.235 0.000 2.476 15 G HA2 -0.261 3.699 3.960 0.001 0.000 0.218 15 G HA3 -0.261 3.699 3.960 0.001 0.000 0.218 15 G C 1.598 176.592 174.900 0.157 0.000 1.164 15 G CA 1.186 46.484 45.100 0.330 0.000 0.768 15 G HN 0.319 nan 8.290 nan 0.000 0.560 16 V N 0.793 120.878 119.914 0.285 0.000 2.332 16 V HA -0.160 3.961 4.120 0.001 0.000 0.248 16 V C 2.940 178.987 176.094 -0.078 0.000 1.055 16 V CA 1.655 64.007 62.300 0.087 0.000 1.038 16 V CB -0.421 31.509 31.823 0.180 0.000 0.651 16 V HN 0.361 nan 8.190 nan 0.000 0.450 17 L N -1.070 120.128 121.223 -0.041 0.000 2.046 17 L HA -0.204 4.136 4.340 0.001 0.000 0.208 17 L C 2.424 179.179 176.870 -0.192 0.000 1.077 17 L CA 1.326 56.115 54.840 -0.084 0.000 0.747 17 L CB -0.486 41.544 42.059 -0.049 0.000 0.896 17 L HN 0.342 nan 8.230 nan 0.000 0.432 18 L N -0.627 120.424 121.223 -0.286 0.000 2.017 18 L HA -0.245 4.096 4.340 0.001 0.000 0.208 18 L C 2.689 179.046 176.870 -0.854 0.000 1.073 18 L CA 1.768 56.270 54.840 -0.563 0.000 0.745 18 L CB -0.580 41.148 42.059 -0.551 0.000 0.894 18 L HN 0.245 nan 8.230 nan 0.000 0.432 19 Q N -0.260 119.138 119.800 -0.671 0.000 2.084 19 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 19 Q C 2.333 178.142 176.000 -0.319 0.000 0.978 19 Q CA 1.707 57.188 55.803 -0.536 0.000 0.844 19 Q CB -0.796 27.566 28.738 -0.627 0.000 0.898 19 Q HN 0.678 nan 8.270 nan 0.000 0.426 20 A N 0.287 122.961 122.820 -0.243 0.000 1.908 20 A HA -0.236 4.085 4.320 0.001 0.000 0.218 20 A C 2.016 179.535 177.584 -0.107 0.000 1.181 20 A CA 1.627 53.586 52.037 -0.131 0.000 0.627 20 A CB -0.891 18.062 19.000 -0.079 0.000 0.818 20 A HN 0.452 nan 8.150 nan 0.000 0.445 21 Y N -0.496 119.633 120.300 -0.285 0.000 2.133 21 Y HA -0.200 4.350 4.550 0.001 0.000 0.287 21 Y C 2.047 177.836 175.900 -0.184 0.000 1.134 21 Y CA 1.716 59.675 58.100 -0.235 0.000 1.133 21 Y CB -0.633 37.646 38.460 -0.302 0.000 0.987 21 Y HN 0.318 nan 8.280 nan 0.000 0.502 22 F N 0.347 120.027 119.950 -0.450 0.000 2.087 22 F HA -0.350 4.177 4.527 0.001 0.000 0.299 22 F C 2.789 178.295 175.800 -0.491 0.000 1.100 22 F CA 1.174 58.693 58.000 -0.802 0.000 1.226 22 F CB -0.679 37.897 39.000 -0.706 0.000 0.983 22 F HN 0.262 nan 8.300 nan 0.000 0.479 23 S N 0.518 116.150 115.700 -0.112 0.000 2.402 23 S HA -0.135 4.335 4.470 0.001 0.000 0.229 23 S C 1.759 176.306 174.600 -0.087 0.000 1.021 23 S CA 0.744 58.895 58.200 -0.081 0.000 0.974 23 S CB -0.902 62.262 63.200 -0.061 0.000 0.800 23 S HN 0.387 nan 8.310 nan 0.000 0.484 24 L N 0.688 121.829 121.223 -0.138 0.000 2.141 24 L HA -0.057 4.283 4.340 0.001 0.000 0.209 24 L C 3.064 179.849 176.870 -0.142 0.000 1.094 24 L CA 0.945 55.711 54.840 -0.122 0.000 0.763 24 L CB -0.462 41.526 42.059 -0.118 0.000 0.908 24 L HN 0.289 nan 8.230 nan 0.000 0.437 25 Q N -0.453 119.207 119.800 -0.234 0.000 2.119 25 Q HA -0.124 4.216 4.340 0.001 0.000 0.201 25 Q C 2.421 178.420 176.000 -0.001 0.000 0.972 25 Q CA 1.241 56.969 55.803 -0.124 0.000 0.847 25 Q CB -0.455 28.259 28.738 -0.041 0.000 0.903 25 Q HN 0.364 nan 8.270 nan 0.000 0.433 26 V N 1.121 121.042 119.914 0.011 0.000 2.307 26 V HA -0.231 3.889 4.120 0.001 0.000 0.245 26 V C 2.360 178.510 176.094 0.092 0.000 1.045 26 V CA 1.300 63.625 62.300 0.042 0.000 1.024 26 V CB -0.546 31.299 31.823 0.036 0.000 0.651 26 V HN 0.280 nan 8.190 nan 0.000 0.449 27 I N 0.084 120.685 120.570 0.052 0.000 2.185 27 I HA -0.323 3.847 4.170 0.001 0.000 0.246 27 I C 2.725 178.861 176.117 0.033 0.000 1.088 27 I CA 2.088 63.419 61.300 0.051 0.000 1.347 27 I CB -0.352 37.657 38.000 0.015 0.000 1.041 27 I HN 0.383 nan 8.210 nan 0.000 0.415 28 S N 0.372 116.069 115.700 -0.004 0.000 2.345 28 S HA -0.108 4.362 4.470 0.001 0.000 0.220 28 S C 2.157 176.710 174.600 -0.079 0.000 1.031 28 S CA 1.224 59.399 58.200 -0.042 0.000 0.996 28 S CB -0.199 62.967 63.200 -0.057 0.000 0.882 28 S HN 0.473 nan 8.310 nan 0.000 0.445 29 A N 0.961 123.750 122.820 -0.051 0.000 2.178 29 A HA 0.002 4.323 4.320 0.001 0.000 0.218 29 A C 2.148 179.822 177.584 0.150 0.000 1.157 29 A CA 1.163 53.142 52.037 -0.096 0.000 0.689 29 A CB -0.489 18.557 19.000 0.076 0.000 0.787 29 A HN 0.580 nan 8.150 nan 0.000 0.465 30 R N -1.236 119.391 120.500 0.211 0.000 2.100 30 R HA -0.046 4.294 4.340 0.001 0.000 0.220 30 R C 2.777 179.074 176.300 -0.004 0.000 1.091 30 R CA 1.175 57.391 56.100 0.193 0.000 0.986 30 R CB -0.162 30.270 30.300 0.220 0.000 0.888 30 R HN 0.524 nan 8.270 nan 0.000 0.444 31 R N 0.451 120.932 120.500 -0.033 0.000 2.062 31 R HA 0.076 4.416 4.340 0.001 0.000 0.229 31 R C 2.206 178.440 176.300 -0.110 0.000 1.128 31 R CA 1.457 57.520 56.100 -0.062 0.000 0.960 31 R CB -1.467 28.801 30.300 -0.053 0.000 0.855 31 R HN 0.396 nan 8.270 nan 0.000 0.432 32 A N 0.305 122.992 122.820 -0.221 0.000 1.892 32 A HA -0.002 4.319 4.320 0.001 0.000 0.218 32 A C 1.976 179.392 177.584 -0.281 0.000 1.188 32 A CA 1.536 53.350 52.037 -0.372 0.000 0.631 32 A CB -0.492 18.072 19.000 -0.727 0.000 0.822 32 A HN 0.640 nan 8.150 nan 0.000 0.447 33 F N -0.949 119.014 119.950 0.022 0.000 2.639 33 F HA 0.281 4.808 4.527 0.001 0.000 0.300 33 F C 0.426 176.164 175.800 -0.103 0.000 1.109 33 F CA -0.475 57.513 58.000 -0.020 0.000 1.335 33 F CB 0.197 39.214 39.000 0.028 0.000 1.014 33 F HN 0.062 nan 8.300 nan 0.000 0.537 34 R N 0.683 121.189 120.500 0.009 0.000 3.127 34 R HA -0.154 4.186 4.340 0.001 0.000 0.247 34 R C -1.161 175.059 176.300 -0.133 0.000 0.896 34 R CA -0.013 56.056 56.100 -0.052 0.000 0.624 34 R CB -2.249 28.036 30.300 -0.025 0.000 1.154 34 R HN 0.113 nan 8.270 nan 0.000 0.474 35 V N 1.442 121.208 119.914 -0.246 0.000 2.334 35 V HA 0.151 4.272 4.120 0.001 0.000 0.281 35 V C 0.697 176.641 176.094 -0.250 0.000 1.016 35 V CA -0.388 61.672 62.300 -0.400 0.000 0.832 35 V CB 1.962 33.169 31.823 -1.027 0.000 0.999 35 V HN 0.369 nan 8.190 nan 0.000 0.439 36 S N 7.247 122.848 115.700 -0.165 0.000 2.549 36 S HA 0.180 4.650 4.470 0.001 0.000 0.279 36 S C -1.267 173.291 174.600 -0.071 0.000 1.321 36 S CA -0.693 57.451 58.200 -0.092 0.000 1.054 36 S CB 1.321 64.480 63.200 -0.069 0.000 0.899 36 S HN 0.603 nan 8.310 nan 0.000 0.497 37 P HA -0.152 nan 4.420 nan 0.000 0.218 37 P C -1.469 175.836 177.300 0.009 0.000 1.154 37 P CA 1.368 64.474 63.100 0.010 0.000 0.872 37 P CB -0.796 30.915 31.700 0.018 0.000 0.790 38 P HA -0.039 nan 4.420 nan 0.000 0.223 38 P C 0.354 177.643 177.300 -0.019 0.000 1.151 38 P CA 0.770 63.868 63.100 -0.004 0.000 0.787 38 P CB -0.064 31.630 31.700 -0.010 0.000 0.788 39 L N -0.857 120.338 121.223 -0.046 0.000 2.326 39 L HA 0.163 4.503 4.340 0.001 0.000 0.278 39 L C 1.442 178.257 176.870 -0.092 0.000 1.092 39 L CA 0.163 54.957 54.840 -0.077 0.000 0.810 39 L CB 0.987 42.979 42.059 -0.112 0.000 1.153 39 L HN -0.168 nan 8.230 nan 0.000 0.439 40 T N -0.123 114.359 114.554 -0.120 0.000 3.023 40 T HA 0.082 4.432 4.350 0.001 0.000 0.253 40 T C 0.363 174.943 174.700 -0.201 0.000 1.038 40 T CA 0.184 62.131 62.100 -0.255 0.000 0.962 40 T CB 0.022 68.722 68.868 -0.281 0.000 1.018 40 T HN 0.793 nan 8.240 nan 0.000 0.521 41 T N -1.533 112.961 114.554 -0.101 0.000 2.916 41 T HA 0.831 5.182 4.350 0.001 0.000 0.292 41 T C 0.150 174.799 174.700 -0.084 0.000 1.055 41 T CA -0.292 61.782 62.100 -0.042 0.000 1.009 41 T CB 2.283 71.124 68.868 -0.046 0.000 1.118 41 T HN 0.164 nan 8.240 nan 0.000 0.497 42 G N 0.738 109.522 108.800 -0.026 0.000 2.498 42 G HA2 0.517 4.477 3.960 0.001 0.000 0.181 42 G HA3 0.517 4.477 3.960 0.001 0.000 0.181 42 G C -3.157 171.723 174.900 -0.034 0.000 1.169 42 G CA -0.832 44.218 45.100 -0.083 0.000 0.992 42 G HN 0.740 nan 8.290 nan 0.000 0.490 43 P HA 0.249 nan 4.420 nan 0.000 0.264 43 P C -1.986 175.251 177.300 -0.104 0.000 1.193 43 P CA -0.745 62.279 63.100 -0.127 0.000 0.763 43 P CB 0.803 32.345 31.700 -0.264 0.000 0.810 44 P HA -0.213 nan 4.420 nan 0.000 0.218 44 P C 1.008 178.215 177.300 -0.156 0.000 1.146 44 P CA 1.453 64.494 63.100 -0.098 0.000 0.813 44 P CB 0.058 31.706 31.700 -0.087 0.000 0.778 45 E N -1.537 118.481 120.200 -0.303 0.000 2.077 45 E HA -0.166 4.184 4.350 0.001 0.000 0.193 45 E C 1.708 178.193 176.600 -0.192 0.000 0.989 45 E CA 0.996 57.157 56.400 -0.398 0.000 0.800 45 E CB -1.187 27.995 29.700 -0.864 0.000 0.746 45 E HN 0.305 nan 8.360 nan 0.000 0.452 46 F N 1.815 121.588 119.950 -0.296 0.000 2.084 46 F HA -0.107 4.420 4.527 0.000 0.000 0.296 46 F C 1.906 177.733 175.800 0.045 0.000 1.111 46 F CA 1.463 59.563 58.000 0.166 0.000 1.224 46 F CB -0.049 39.100 39.000 0.248 0.000 0.991 46 F HN -0.078 nan 8.300 nan 0.000 0.471 47 E N 0.239 120.479 120.200 0.067 0.000 2.130 47 E HA -0.260 4.090 4.350 0.001 0.000 0.196 47 E C 2.316 178.792 176.600 -0.206 0.000 0.998 47 E CA 1.443 57.816 56.400 -0.046 0.000 0.806 47 E CB -0.297 29.427 29.700 0.040 0.000 0.738 47 E HN 0.507 nan 8.360 nan 0.000 0.459 48 R N 0.428 120.763 120.500 -0.275 0.000 2.075 48 R HA -0.092 4.248 4.340 0.001 0.000 0.232 48 R C 2.533 178.426 176.300 -0.678 0.000 1.126 48 R CA 1.001 56.777 56.100 -0.540 0.000 0.963 48 R CB -0.331 29.751 30.300 -0.362 0.000 0.858 48 R HN 0.035 nan 8.270 nan 0.000 0.435 49 V N 0.524 120.166 119.914 -0.454 0.000 2.233 49 V HA -0.317 3.803 4.120 0.001 0.000 0.247 49 V C 2.015 177.907 176.094 -0.337 0.000 1.050 49 V CA 2.044 64.085 62.300 -0.431 0.000 1.010 49 V CB -0.713 30.964 31.823 -0.243 0.000 0.637 49 V HN 0.327 nan 8.190 nan 0.000 0.444 50 Y N 1.294 121.253 120.300 -0.568 0.000 2.069 50 Y HA -0.341 4.210 4.550 0.000 0.000 0.278 50 Y C 2.690 178.424 175.900 -0.277 0.000 1.175 50 Y CA 2.370 60.187 58.100 -0.472 0.000 1.134 50 Y CB -0.257 37.793 38.460 -0.683 0.000 0.965 50 Y HN 0.036 nan 8.280 nan 0.000 0.498 51 R N 0.868 121.210 120.500 -0.263 0.000 2.152 51 R HA -0.079 4.262 4.340 0.001 0.000 0.232 51 R C 2.331 178.485 176.300 -0.243 0.000 1.117 51 R CA 1.162 57.105 56.100 -0.262 0.000 0.981 51 R CB -1.238 28.949 30.300 -0.188 0.000 0.870 51 R HN 0.582 nan 8.270 nan 0.000 0.451 52 A N 0.290 122.886 122.820 -0.373 0.000 1.841 52 A HA -0.195 4.126 4.320 0.001 0.000 0.214 52 A C 2.030 179.678 177.584 0.106 0.000 1.195 52 A CA 1.469 53.531 52.037 0.043 0.000 0.611 52 A CB -0.668 18.249 19.000 -0.138 0.000 0.835 52 A HN 0.373 nan 8.150 nan 0.000 0.443 53 Q N 0.291 120.095 119.800 0.007 0.000 2.077 53 Q HA -0.171 4.170 4.340 0.001 0.000 0.206 53 Q C 2.079 178.004 176.000 -0.126 0.000 0.989 53 Q CA 2.522 58.259 55.803 -0.110 0.000 0.853 53 Q CB -0.526 28.143 28.738 -0.116 0.000 0.907 53 Q HN 0.377 nan 8.270 nan 0.000 0.418 54 V N 2.214 121.973 119.914 -0.258 0.000 2.407 54 V HA -0.226 3.894 4.120 0.001 0.000 0.248 54 V C 2.488 178.554 176.094 -0.046 0.000 1.055 54 V CA 1.943 64.107 62.300 -0.226 0.000 1.049 54 V CB -0.838 30.727 31.823 -0.429 0.000 0.662 54 V HN 0.496 nan 8.190 nan 0.000 0.455 55 N N -0.499 118.228 118.700 0.044 0.000 2.142 55 N HA -0.172 4.568 4.740 0.001 0.000 0.186 55 N C 1.931 177.542 175.510 0.168 0.000 1.023 55 N CA 1.835 54.973 53.050 0.147 0.000 0.852 55 N CB -0.119 38.530 38.487 0.269 0.000 0.998 55 N HN 0.478 nan 8.380 nan 0.000 0.424 56 C N 0.212 119.566 119.300 0.091 0.000 2.413 56 C HA -0.036 4.424 4.460 0.001 0.000 0.276 56 C C 3.100 178.211 174.990 0.201 0.000 1.248 56 C CA 0.745 59.836 59.018 0.122 0.000 1.742 56 C CB -1.171 26.625 27.740 0.092 0.000 2.017 56 C HN 0.473 nan 8.230 nan 0.000 0.481 57 S N 0.246 116.014 115.700 0.114 0.000 2.383 57 S HA -0.156 4.314 4.470 0.001 0.000 0.227 57 S C 1.865 176.551 174.600 0.144 0.000 1.026 57 S CA 1.614 59.876 58.200 0.104 0.000 0.981 57 S CB -0.399 62.814 63.200 0.022 0.000 0.818 57 S HN 0.863 nan 8.310 nan 0.000 0.472 58 E N -0.838 119.405 120.200 0.072 0.000 2.358 58 E HA -0.081 4.269 4.350 0.001 0.000 0.195 58 E C 1.077 177.620 176.600 -0.095 0.000 1.010 58 E CA 0.758 57.137 56.400 -0.036 0.000 0.856 58 E CB -0.279 29.337 29.700 -0.141 0.000 0.795 58 E HN 0.627 nan 8.360 nan 0.000 0.504 59 Y N -0.743 119.631 120.300 0.124 0.000 2.503 59 Y HA 0.055 4.605 4.550 0.000 0.000 0.278 59 Y C 1.780 177.815 175.900 0.224 0.000 1.111 59 Y CA 0.045 58.225 58.100 0.134 0.000 1.270 59 Y CB 0.071 38.615 38.460 0.140 0.000 1.063 59 Y HN 0.018 nan 8.280 nan 0.000 0.548 60 F N 2.073 122.180 119.950 0.261 0.000 2.063 60 F HA -0.202 4.325 4.527 0.000 0.000 0.298 60 F C -0.818 175.128 175.800 0.244 0.000 1.109 60 F CA 1.454 59.623 58.000 0.281 0.000 1.212 60 F CB -1.649 37.481 39.000 0.216 0.000 0.973 60 F HN -0.022 nan 8.300 nan 0.000 0.480 61 P HA -0.196 nan 4.420 nan 0.000 0.216 61 P C 2.243 179.494 177.300 -0.082 0.000 1.150 61 P CA 1.672 64.743 63.100 -0.048 0.000 0.843 61 P CB -0.140 31.561 31.700 0.002 0.000 0.787 62 L N -2.205 119.011 121.223 -0.012 0.000 2.017 62 L HA -0.189 4.152 4.340 0.001 0.000 0.208 62 L C 2.425 179.234 176.870 -0.102 0.000 1.073 62 L CA 1.675 56.489 54.840 -0.043 0.000 0.745 62 L CB -1.061 41.015 42.059 0.028 0.000 0.894 62 L HN 0.007 nan 8.230 nan 0.000 0.432 63 F N 0.987 120.784 119.950 -0.254 0.000 2.069 63 F HA -0.259 4.268 4.527 0.000 0.000 0.298 63 F C 2.274 177.899 175.800 -0.292 0.000 1.113 63 F CA 1.619 59.369 58.000 -0.417 0.000 1.214 63 F CB -0.525 38.138 39.000 -0.562 0.000 0.978 63 F HN -0.135 nan 8.300 nan 0.000 0.474 64 L N 0.364 121.135 121.223 -0.755 0.000 1.989 64 L HA -0.252 4.088 4.340 0.001 0.000 0.211 64 L C 2.932 179.635 176.870 -0.278 0.000 1.071 64 L CA 1.499 55.940 54.840 -0.665 0.000 0.749 64 L CB -1.357 40.421 42.059 -0.468 0.000 0.890 64 L HN 0.362 nan 8.230 nan 0.000 0.431 65 A N -0.560 122.127 122.820 -0.222 0.000 1.892 65 A HA -0.245 4.075 4.320 0.001 0.000 0.218 65 A C 2.342 179.865 177.584 -0.103 0.000 1.188 65 A CA 2.607 54.566 52.037 -0.130 0.000 0.631 65 A CB -1.052 17.872 19.000 -0.125 0.000 0.822 65 A HN 0.433 nan 8.150 nan 0.000 0.447 66 T N 0.020 114.471 114.554 -0.172 0.000 2.674 66 T HA -0.142 4.209 4.350 0.001 0.000 0.265 66 T C 1.864 176.470 174.700 -0.155 0.000 1.039 66 T CA 1.466 63.476 62.100 -0.151 0.000 1.150 66 T CB -0.520 68.245 68.868 -0.171 0.000 0.864 66 T HN 0.362 nan 8.240 nan 0.000 0.427 67 L N -0.120 120.919 121.223 -0.308 0.000 2.010 67 L HA -0.168 4.172 4.340 0.001 0.000 0.219 67 L C 2.041 178.764 176.870 -0.246 0.000 1.077 67 L CA 1.927 56.553 54.840 -0.357 0.000 0.773 67 L CB -0.770 40.861 42.059 -0.714 0.000 0.892 67 L HN 0.392 nan 8.230 nan 0.000 0.436 68 W N -1.340 119.835 121.300 -0.209 0.000 2.407 68 W HA -0.034 4.627 4.660 0.000 0.000 0.305 68 W C 2.551 179.063 176.519 -0.011 0.000 1.196 68 W CA 1.433 58.717 57.345 -0.101 0.000 1.311 68 W CB -0.949 28.442 29.460 -0.115 0.000 1.135 68 W HN -0.107 nan 8.180 nan 0.000 0.514 69 V N 0.822 120.847 119.914 0.185 0.000 2.332 69 V HA -0.338 3.782 4.120 0.001 0.000 0.248 69 V C 2.306 178.508 176.094 0.180 0.000 1.055 69 V CA 2.161 64.540 62.300 0.130 0.000 1.038 69 V CB -1.619 30.184 31.823 -0.033 0.000 0.651 69 V HN 0.231 nan 8.190 nan 0.000 0.450 70 A N 0.437 123.317 122.820 0.099 0.000 1.873 70 A HA -0.049 4.271 4.320 0.001 0.000 0.215 70 A C 2.444 180.141 177.584 0.187 0.000 1.186 70 A CA 1.798 53.912 52.037 0.128 0.000 0.616 70 A CB -1.271 17.743 19.000 0.024 0.000 0.823 70 A HN 0.526 nan 8.150 nan 0.000 0.442 71 G N -0.295 108.554 108.800 0.080 0.000 2.450 71 G HA2 -0.175 3.786 3.960 0.001 0.000 0.220 71 G HA3 -0.175 3.786 3.960 0.001 0.000 0.220 71 G C 1.468 176.407 174.900 0.065 0.000 1.130 71 G CA 1.210 46.328 45.100 0.030 0.000 0.760 71 G HN 0.484 nan 8.290 nan 0.000 0.557 72 I N -1.333 119.329 120.570 0.154 0.000 2.867 72 I HA 0.165 4.336 4.170 0.001 0.000 0.265 72 I C 1.563 177.694 176.117 0.022 0.000 1.162 72 I CA 0.411 61.775 61.300 0.107 0.000 1.471 72 I CB 0.156 38.282 38.000 0.210 0.000 1.123 72 I HN 0.061 nan 8.210 nan 0.000 0.440 73 F N -1.281 118.714 119.950 0.075 0.000 2.721 73 F HA 0.123 4.651 4.527 0.001 0.000 0.301 73 F C 1.517 177.416 175.800 0.165 0.000 1.096 73 F CA 0.248 58.300 58.000 0.086 0.000 1.308 73 F CB 0.195 39.236 39.000 0.068 0.000 1.086 73 F HN -0.061 nan 8.300 nan 0.000 0.587 74 F N -1.276 118.777 119.950 0.172 0.000 2.423 74 F HA 0.343 4.870 4.527 0.001 0.000 0.269 74 F C -0.282 175.613 175.800 0.159 0.000 0.880 74 F CA 0.140 58.228 58.000 0.146 0.000 1.134 74 F CB 0.588 39.672 39.000 0.141 0.000 1.143 74 F HN -0.161 nan 8.300 nan 0.000 0.802 75 H N 0.144 119.357 119.070 0.237 0.000 3.159 75 H HA 0.160 4.716 4.556 0.001 0.000 0.313 75 H C 0.347 175.738 175.328 0.104 0.000 1.071 75 H CA -0.114 55.986 56.048 0.086 0.000 1.451 75 H CB 0.879 30.679 29.762 0.063 0.000 2.075 75 H HN 0.250 nan 8.280 nan 0.000 0.443 76 E N 3.013 123.135 120.200 -0.129 0.000 2.023 76 E HA -0.151 4.199 4.350 0.001 0.000 0.196 76 E C 1.933 178.581 176.600 0.080 0.000 1.003 76 E CA 1.809 58.167 56.400 -0.069 0.000 0.809 76 E CB -0.260 29.343 29.700 -0.162 0.000 0.755 76 E HN 0.841 nan 8.360 nan 0.000 0.449 77 G N 0.523 109.439 108.800 0.192 0.000 2.440 77 G HA2 -0.293 3.667 3.960 0.001 0.000 0.218 77 G HA3 -0.293 3.667 3.960 0.001 0.000 0.218 77 G C 1.639 176.694 174.900 0.259 0.000 1.154 77 G CA 1.195 46.457 45.100 0.269 0.000 0.767 77 G HN 0.447 nan 8.290 nan 0.000 0.552 78 A N 1.195 124.247 122.820 0.387 0.000 1.877 78 A HA 0.281 4.601 4.320 0.001 0.000 0.216 78 A C 2.862 180.525 177.584 0.131 0.000 1.186 78 A CA 2.336 54.467 52.037 0.156 0.000 0.620 78 A CB -0.943 18.155 19.000 0.164 0.000 0.822 78 A HN 0.837 nan 8.150 nan 0.000 0.443 79 A N 0.025 122.939 122.820 0.158 0.000 1.865 79 A HA 0.065 4.385 4.320 0.001 0.000 0.217 79 A C 2.553 180.152 177.584 0.026 0.000 1.191 79 A CA 2.565 54.636 52.037 0.057 0.000 0.623 79 A CB -1.233 17.780 19.000 0.022 0.000 0.826 79 A HN 1.182 nan 8.150 nan 0.000 0.444 80 A N -0.648 122.181 122.820 0.015 0.000 1.940 80 A HA -0.086 4.235 4.320 0.001 0.000 0.219 80 A C 2.227 179.846 177.584 0.058 0.000 1.176 80 A CA 1.588 53.628 52.037 0.005 0.000 0.631 80 A CB -0.600 18.390 19.000 -0.017 0.000 0.814 80 A HN 0.497 nan 8.150 nan 0.000 0.446 81 L N -0.955 120.307 121.223 0.065 0.000 2.017 81 L HA -0.254 4.086 4.340 0.001 0.000 0.208 81 L C 2.769 179.693 176.870 0.091 0.000 1.073 81 L CA 1.509 56.390 54.840 0.068 0.000 0.745 81 L CB -0.510 41.582 42.059 0.054 0.000 0.894 81 L HN 0.523 nan 8.230 nan 0.000 0.432 82 C N -0.295 119.060 119.300 0.093 0.000 2.413 82 C HA -0.144 4.317 4.460 0.001 0.000 0.276 82 C C 2.860 177.970 174.990 0.199 0.000 1.248 82 C CA 0.839 59.931 59.018 0.122 0.000 1.742 82 C CB -1.612 26.181 27.740 0.088 0.000 2.017 82 C HN 0.736 nan 8.230 nan 0.000 0.481 83 G N 0.235 109.164 108.800 0.216 0.000 2.491 83 G HA2 -0.233 3.727 3.960 0.001 0.000 0.218 83 G HA3 -0.233 3.727 3.960 0.001 0.000 0.218 83 G C 1.582 176.674 174.900 0.320 0.000 1.180 83 G CA 0.801 46.141 45.100 0.400 0.000 0.774 83 G HN 0.529 nan 8.290 nan 0.000 0.562 84 L N 0.007 121.353 121.223 0.204 0.000 2.012 84 L HA -0.147 4.193 4.340 0.001 0.000 0.210 84 L C 3.099 180.070 176.870 0.169 0.000 1.073 84 L CA 0.929 55.860 54.840 0.151 0.000 0.748 84 L CB -0.471 41.641 42.059 0.089 0.000 0.891 84 L HN 0.138 nan 8.230 nan 0.000 0.431 85 V N -0.829 119.186 119.914 0.168 0.000 2.252 85 V HA -0.387 3.733 4.120 0.001 0.000 0.249 85 V C 2.155 178.372 176.094 0.206 0.000 1.056 85 V CA 2.313 64.724 62.300 0.185 0.000 1.022 85 V CB -0.772 31.144 31.823 0.155 0.000 0.641 85 V HN 0.456 nan 8.190 nan 0.000 0.445 86 Y N 0.328 120.680 120.300 0.087 0.000 2.053 86 Y HA -0.277 4.274 4.550 0.000 0.000 0.277 86 Y C 2.349 178.229 175.900 -0.033 0.000 1.159 86 Y CA 1.943 60.056 58.100 0.022 0.000 1.125 86 Y CB -0.373 38.099 38.460 0.019 0.000 0.969 86 Y HN 0.099 nan 8.280 nan 0.000 0.492 87 L N -1.006 120.259 121.223 0.069 0.000 2.013 87 L HA -0.276 4.064 4.340 0.001 0.000 0.212 87 L C 2.455 179.311 176.870 -0.024 0.000 1.073 87 L CA 1.994 56.802 54.840 -0.054 0.000 0.753 87 L CB -0.908 41.162 42.059 0.019 0.000 0.890 87 L HN 0.365 nan 8.230 nan 0.000 0.432 88 F N 0.818 120.729 119.950 -0.065 0.000 2.102 88 F HA -0.197 4.331 4.527 0.001 0.000 0.298 88 F C 2.472 178.248 175.800 -0.040 0.000 1.105 88 F CA 1.208 59.187 58.000 -0.036 0.000 1.239 88 F CB -0.412 38.582 39.000 -0.010 0.000 0.991 88 F HN 0.001 nan 8.300 nan 0.000 0.474 89 A N 0.694 123.434 122.820 -0.133 0.000 1.940 89 A HA -0.208 4.113 4.320 0.001 0.000 0.219 89 A C 2.355 179.781 177.584 -0.262 0.000 1.176 89 A CA 1.590 53.490 52.037 -0.227 0.000 0.631 89 A CB -0.647 18.270 19.000 -0.138 0.000 0.814 89 A HN 0.332 nan 8.150 nan 0.000 0.446 90 R N -1.092 119.210 120.500 -0.330 0.000 2.092 90 R HA -0.066 4.275 4.340 0.001 0.000 0.231 90 R C 2.079 178.452 176.300 0.122 0.000 1.119 90 R CA 1.334 57.309 56.100 -0.209 0.000 0.970 90 R CB -1.135 28.962 30.300 -0.337 0.000 0.864 90 R HN 0.560 nan 8.270 nan 0.000 0.440 91 L N 1.341 122.628 121.223 0.107 0.000 2.042 91 L HA -0.153 4.188 4.340 0.001 0.000 0.210 91 L C 2.252 179.189 176.870 0.112 0.000 1.076 91 L CA 1.791 56.780 54.840 0.249 0.000 0.749 91 L CB -0.305 41.777 42.059 0.039 0.000 0.893 91 L HN -0.012 nan 8.230 nan 0.000 0.432 92 R N -1.931 118.476 120.500 -0.154 0.000 2.092 92 R HA -0.197 4.144 4.340 0.001 0.000 0.231 92 R C 2.286 178.563 176.300 -0.039 0.000 1.119 92 R CA 1.675 57.680 56.100 -0.159 0.000 0.970 92 R CB -0.667 29.439 30.300 -0.323 0.000 0.864 92 R HN 0.519 nan 8.270 nan 0.000 0.440 93 Y N 0.538 120.758 120.300 -0.133 0.000 2.128 93 Y HA -0.320 4.231 4.550 0.000 0.000 0.284 93 Y C 2.064 177.926 175.900 -0.062 0.000 1.154 93 Y CA 1.798 59.825 58.100 -0.122 0.000 1.149 93 Y CB -0.437 37.930 38.460 -0.154 0.000 0.976 93 Y HN 0.016 nan 8.280 nan 0.000 0.505 94 F N 1.255 121.209 119.950 0.006 0.000 2.126 94 F HA -0.236 4.291 4.527 0.001 0.000 0.299 94 F C 2.240 177.946 175.800 -0.156 0.000 1.096 94 F CA 2.234 60.111 58.000 -0.206 0.000 1.255 94 F CB -0.544 38.059 39.000 -0.663 0.000 0.997 94 F HN 0.170 nan 8.300 nan 0.000 0.479 95 Q N -0.338 119.406 119.800 -0.093 0.000 2.137 95 Q HA -0.010 4.330 4.340 0.001 0.000 0.198 95 Q C 2.541 178.425 176.000 -0.192 0.000 0.960 95 Q CA 1.062 56.774 55.803 -0.152 0.000 0.847 95 Q CB -0.645 28.112 28.738 0.032 0.000 0.915 95 Q HN 0.573 nan 8.270 nan 0.000 0.448 96 G N 0.146 108.838 108.800 -0.180 0.000 2.433 96 G HA2 -0.298 3.662 3.960 0.001 0.000 0.216 96 G HA3 -0.298 3.662 3.960 0.001 0.000 0.216 96 G C 1.127 175.906 174.900 -0.201 0.000 1.186 96 G CA 0.623 45.612 45.100 -0.183 0.000 0.779 96 G HN 0.272 nan 8.290 nan 0.000 0.543 97 Y N 2.131 122.139 120.300 -0.487 0.000 2.114 97 Y HA -0.143 4.407 4.550 0.001 0.000 0.282 97 Y C 3.050 178.716 175.900 -0.391 0.000 1.165 97 Y CA 0.794 58.597 58.100 -0.495 0.000 1.148 97 Y CB -0.896 37.160 38.460 -0.674 0.000 0.972 97 Y HN 0.267 nan 8.280 nan 0.000 0.504 98 A N -0.067 122.561 122.820 -0.320 0.000 1.940 98 A HA -0.243 4.077 4.320 0.001 0.000 0.219 98 A C 2.511 179.985 177.584 -0.183 0.000 1.176 98 A CA 2.872 54.692 52.037 -0.362 0.000 0.631 98 A CB -1.123 17.575 19.000 -0.504 0.000 0.814 98 A HN 0.461 nan 8.150 nan 0.000 0.446 99 R N -0.087 120.331 120.500 -0.138 0.000 2.060 99 R HA 0.246 4.586 4.340 0.001 0.000 0.225 99 R C 1.524 177.786 176.300 -0.064 0.000 1.155 99 R CA 1.786 57.837 56.100 -0.082 0.000 0.930 99 R CB -1.346 28.912 30.300 -0.070 0.000 0.829 99 R HN 1.292 nan 8.270 nan 0.000 0.433 100 S N -3.264 112.402 115.700 -0.058 0.000 2.546 100 S HA 0.599 5.069 4.470 0.001 0.000 0.274 100 S C 0.750 175.336 174.600 -0.023 0.000 1.121 100 S CA -0.056 58.123 58.200 -0.035 0.000 0.887 100 S CB 1.943 65.118 63.200 -0.043 0.000 1.094 100 S HN 1.058 nan 8.310 nan 0.000 0.474 101 A N 1.302 124.134 122.820 0.020 0.000 2.272 101 A HA -0.029 4.291 4.320 0.001 0.000 0.213 101 A C 1.846 179.327 177.584 -0.171 0.000 1.183 101 A CA 1.284 53.306 52.037 -0.025 0.000 0.719 101 A CB -0.617 18.421 19.000 0.063 0.000 0.771 101 A HN 0.810 nan 8.150 nan 0.000 0.484 102 Q N -0.640 119.088 119.800 -0.121 0.000 2.390 102 Q HA 0.153 4.494 4.340 0.001 0.000 0.216 102 Q C 1.607 177.525 176.000 -0.135 0.000 0.916 102 Q CA 0.368 56.103 55.803 -0.113 0.000 0.911 102 Q CB -0.008 28.694 28.738 -0.060 0.000 1.035 102 Q HN 0.672 nan 8.270 nan 0.000 0.541 103 L N 1.631 122.772 121.223 -0.135 0.000 2.633 103 L HA -0.085 4.255 4.340 0.001 0.000 0.235 103 L C 2.141 178.883 176.870 -0.215 0.000 1.163 103 L CA 0.705 55.464 54.840 -0.134 0.000 0.859 103 L CB -0.223 41.773 42.059 -0.105 0.000 0.973 103 L HN 0.180 nan 8.230 nan 0.000 0.451 104 R N -0.311 119.974 120.500 -0.357 0.000 2.161 104 R HA -0.019 4.321 4.340 0.001 0.000 0.213 104 R C 1.990 178.069 176.300 -0.369 0.000 1.055 104 R CA 0.491 56.245 56.100 -0.577 0.000 0.996 104 R CB -0.526 29.086 30.300 -1.146 0.000 0.901 104 R HN 0.182 nan 8.270 nan 0.000 0.456 105 L N 1.207 122.261 121.223 -0.281 0.000 1.989 105 L HA -0.179 4.162 4.340 0.001 0.000 0.211 105 L C 2.841 179.614 176.870 -0.162 0.000 1.071 105 L CA 1.664 56.348 54.840 -0.260 0.000 0.749 105 L CB -0.706 41.307 42.059 -0.076 0.000 0.890 105 L HN 0.413 nan 8.230 nan 0.000 0.431 106 A N 0.392 123.241 122.820 0.049 0.000 1.849 106 A HA -0.179 4.142 4.320 0.001 0.000 0.217 106 A C 0.039 177.686 177.584 0.105 0.000 1.202 106 A CA 2.208 54.347 52.037 0.169 0.000 0.629 106 A CB -2.053 16.997 19.000 0.084 0.000 0.834 106 A HN 0.290 nan 8.150 nan 0.000 0.447 107 P HA -0.137 nan 4.420 nan 0.000 0.216 107 P C 1.685 178.992 177.300 0.011 0.000 1.150 107 P CA 1.035 64.139 63.100 0.007 0.000 0.837 107 P CB -0.133 31.560 31.700 -0.011 0.000 0.786 108 L N -1.376 119.853 121.223 0.010 0.000 2.012 108 L HA -0.214 4.126 4.340 0.001 0.000 0.210 108 L C 2.276 179.051 176.870 -0.159 0.000 1.073 108 L CA 1.906 56.685 54.840 -0.102 0.000 0.748 108 L CB -1.355 40.602 42.059 -0.170 0.000 0.891 108 L HN -0.044 nan 8.230 nan 0.000 0.431 109 Y N -0.445 119.867 120.300 0.020 0.000 2.181 109 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 109 Y C 2.568 178.492 175.900 0.040 0.000 1.146 109 Y CA 1.075 59.195 58.100 0.033 0.000 1.164 109 Y CB -0.790 37.688 38.460 0.029 0.000 0.982 109 Y HN 0.369 nan 8.280 nan 0.000 0.515 110 A N 0.414 123.338 122.820 0.174 0.000 1.859 110 A HA -0.294 4.027 4.320 0.001 0.000 0.217 110 A C 2.432 180.065 177.584 0.083 0.000 1.198 110 A CA 2.649 54.754 52.037 0.113 0.000 0.629 110 A CB -1.329 17.714 19.000 0.072 0.000 0.830 110 A HN 0.523 nan 8.150 nan 0.000 0.446 111 S N 0.198 115.891 115.700 -0.012 0.000 2.382 111 S HA 0.019 4.489 4.470 0.001 0.000 0.228 111 S C 2.094 176.748 174.600 0.089 0.000 1.027 111 S CA 1.429 59.590 58.200 -0.065 0.000 0.991 111 S CB -0.782 62.190 63.200 -0.380 0.000 0.823 111 S HN 0.985 nan 8.310 nan 0.000 0.469 112 A N 2.531 125.383 122.820 0.054 0.000 1.902 112 A HA -0.064 4.256 4.320 0.001 0.000 0.217 112 A C 2.403 180.156 177.584 0.282 0.000 1.181 112 A CA 1.379 53.489 52.037 0.122 0.000 0.623 112 A CB -0.599 18.514 19.000 0.188 0.000 0.818 112 A HN 0.560 nan 8.150 nan 0.000 0.443 113 R N -0.572 120.089 120.500 0.267 0.000 2.070 113 R HA -0.091 4.250 4.340 0.001 0.000 0.232 113 R C 2.579 179.020 176.300 0.234 0.000 1.138 113 R CA 1.308 57.565 56.100 0.262 0.000 0.936 113 R CB -0.613 29.794 30.300 0.178 0.000 0.839 113 R HN 0.492 nan 8.270 nan 0.000 0.429 114 A N 1.336 124.277 122.820 0.202 0.000 1.892 114 A HA -0.210 4.110 4.320 0.001 0.000 0.218 114 A C 2.111 179.804 177.584 0.183 0.000 1.188 114 A CA 1.480 53.639 52.037 0.203 0.000 0.631 114 A CB -0.581 18.572 19.000 0.255 0.000 0.822 114 A HN 0.254 nan 8.150 nan 0.000 0.447 115 L N -1.995 119.332 121.223 0.174 0.000 2.093 115 L HA -0.024 4.317 4.340 0.001 0.000 0.208 115 L C 2.122 178.963 176.870 -0.048 0.000 1.085 115 L CA 1.557 56.392 54.840 -0.009 0.000 0.755 115 L CB -0.701 41.290 42.059 -0.113 0.000 0.904 115 L HN 0.595 nan 8.230 nan 0.000 0.435 116 W N -1.392 119.936 121.300 0.047 0.000 2.388 116 W HA -0.178 4.483 4.660 0.000 0.000 0.294 116 W C 2.325 178.844 176.519 -0.000 0.000 1.212 116 W CA 0.421 57.781 57.345 0.025 0.000 1.271 116 W CB -0.166 29.313 29.460 0.032 0.000 1.126 116 W HN 0.156 nan 8.180 nan 0.000 0.535 117 L N 0.353 121.714 121.223 0.231 0.000 1.989 117 L HA -0.221 4.120 4.340 0.001 0.000 0.211 117 L C 2.206 179.092 176.870 0.028 0.000 1.071 117 L CA 1.874 56.776 54.840 0.103 0.000 0.749 117 L CB -1.362 40.744 42.059 0.078 0.000 0.890 117 L HN 0.011 nan 8.230 nan 0.000 0.431 118 L N -1.661 119.575 121.223 0.021 0.000 2.021 118 L HA -0.305 4.035 4.340 0.001 0.000 0.215 118 L C 2.407 179.256 176.870 -0.035 0.000 1.074 118 L CA 1.560 56.382 54.840 -0.030 0.000 0.760 118 L CB -0.682 41.351 42.059 -0.043 0.000 0.889 118 L HN 0.154 nan 8.230 nan 0.000 0.433 119 V N -0.276 119.638 119.914 0.001 0.000 2.343 119 V HA -0.310 3.811 4.120 0.001 0.000 0.247 119 V C 2.700 178.832 176.094 0.063 0.000 1.051 119 V CA 1.792 64.109 62.300 0.029 0.000 1.036 119 V CB -1.037 30.826 31.823 0.067 0.000 0.654 119 V HN 0.515 nan 8.190 nan 0.000 0.451 120 A N -0.089 122.782 122.820 0.085 0.000 1.877 120 A HA -0.145 4.175 4.320 0.001 0.000 0.216 120 A C 2.238 179.778 177.584 -0.073 0.000 1.186 120 A CA 1.808 53.866 52.037 0.034 0.000 0.620 120 A CB -0.521 18.497 19.000 0.030 0.000 0.822 120 A HN 0.485 nan 8.150 nan 0.000 0.443 121 L N -0.823 120.287 121.223 -0.188 0.000 1.976 121 L HA -0.226 4.114 4.340 0.001 0.000 0.209 121 L C 3.162 179.944 176.870 -0.146 0.000 1.071 121 L CA 1.303 55.880 54.840 -0.438 0.000 0.746 121 L CB -0.800 40.908 42.059 -0.584 0.000 0.890 121 L HN 0.449 nan 8.230 nan 0.000 0.432 122 A N 0.050 122.845 122.820 -0.042 0.000 1.948 122 A HA -0.242 4.078 4.320 0.001 0.000 0.220 122 A C 2.501 180.115 177.584 0.051 0.000 1.177 122 A CA 2.035 54.093 52.037 0.035 0.000 0.636 122 A CB -0.713 18.283 19.000 -0.007 0.000 0.815 122 A HN 0.469 nan 8.150 nan 0.000 0.449 123 A N -0.435 122.410 122.820 0.040 0.000 1.873 123 A HA 0.005 4.326 4.320 0.001 0.000 0.215 123 A C 2.192 179.842 177.584 0.111 0.000 1.186 123 A CA 1.445 53.521 52.037 0.066 0.000 0.616 123 A CB -0.576 18.463 19.000 0.065 0.000 0.823 123 A HN 0.470 nan 8.150 nan 0.000 0.442 124 L N -0.634 120.657 121.223 0.114 0.000 1.994 124 L HA -0.134 4.207 4.340 0.001 0.000 0.208 124 L C 2.902 179.939 176.870 0.278 0.000 1.071 124 L CA 1.261 56.213 54.840 0.187 0.000 0.745 124 L CB -1.003 41.177 42.059 0.202 0.000 0.892 124 L HN 0.479 nan 8.230 nan 0.000 0.431 125 G N -0.008 109.015 108.800 0.372 0.000 2.503 125 G HA2 -0.262 3.698 3.960 0.001 0.000 0.221 125 G HA3 -0.262 3.698 3.960 0.001 0.000 0.221 125 G C 1.622 176.739 174.900 0.363 0.000 1.131 125 G CA 0.923 46.273 45.100 0.418 0.000 0.756 125 G HN 0.255 nan 8.290 nan 0.000 0.572 126 L N -0.496 120.883 121.223 0.259 0.000 2.131 126 L HA 0.145 4.485 4.340 0.001 0.000 0.206 126 L C 2.856 179.940 176.870 0.357 0.000 1.087 126 L CA 0.175 55.162 54.840 0.245 0.000 0.767 126 L CB -0.239 41.899 42.059 0.132 0.000 0.917 126 L HN 0.184 nan 8.230 nan 0.000 0.441 127 L N -0.350 121.039 121.223 0.276 0.000 2.046 127 L HA -0.182 4.158 4.340 0.001 0.000 0.208 127 L C 2.862 179.868 176.870 0.226 0.000 1.077 127 L CA 1.183 56.174 54.840 0.250 0.000 0.747 127 L CB -0.678 41.485 42.059 0.174 0.000 0.896 127 L HN 0.227 nan 8.230 nan 0.000 0.432 128 A N -0.738 122.206 122.820 0.206 0.000 1.986 128 A HA -0.318 4.002 4.320 0.001 0.000 0.220 128 A C 2.070 179.731 177.584 0.128 0.000 1.171 128 A CA 2.194 54.323 52.037 0.152 0.000 0.640 128 A CB -0.850 18.238 19.000 0.147 0.000 0.811 128 A HN 0.595 nan 8.150 nan 0.000 0.451 129 H N -2.600 116.502 119.070 0.054 0.000 2.355 129 H HA 0.075 4.632 4.556 0.001 0.000 0.303 129 H C 1.612 176.840 175.328 -0.167 0.000 1.061 129 H CA 1.839 57.829 56.048 -0.096 0.000 1.368 129 H CB -0.092 29.574 29.762 -0.160 0.000 1.412 129 H HN 0.462 nan 8.280 nan 0.000 0.523 130 F N -1.016 119.090 119.950 0.259 0.000 2.274 130 F HA -0.004 4.524 4.527 0.001 0.000 0.288 130 F C 2.133 177.981 175.800 0.079 0.000 1.069 130 F CA 0.010 58.114 58.000 0.174 0.000 1.343 130 F CB -0.208 38.894 39.000 0.171 0.000 1.089 130 F HN 0.146 nan 8.300 nan 0.000 0.517 131 L N 1.913 123.301 121.223 0.277 0.000 2.021 131 L HA -0.162 4.179 4.340 0.001 0.000 0.215 131 L C -0.560 176.372 176.870 0.103 0.000 1.074 131 L CA 2.329 57.268 54.840 0.165 0.000 0.760 131 L CB -1.964 40.176 42.059 0.137 0.000 0.889 131 L HN -0.077 nan 8.230 nan 0.000 0.433 132 P HA -0.241 nan 4.420 nan 0.000 0.213 132 P C 1.516 178.839 177.300 0.038 0.000 1.170 132 P CA 2.470 65.592 63.100 0.037 0.000 0.902 132 P CB -0.303 31.399 31.700 0.003 0.000 0.789 133 A N 0.048 122.891 122.820 0.040 0.000 1.986 133 A HA -0.143 4.178 4.320 0.001 0.000 0.220 133 A C 2.453 180.075 177.584 0.063 0.000 1.171 133 A CA 2.500 54.564 52.037 0.046 0.000 0.640 133 A CB -1.494 17.538 19.000 0.054 0.000 0.811 133 A HN 0.286 nan 8.150 nan 0.000 0.451 134 A N -0.410 122.461 122.820 0.085 0.000 1.854 134 A HA 0.075 4.395 4.320 0.001 0.000 0.214 134 A C 2.122 179.735 177.584 0.049 0.000 1.192 134 A CA 1.296 53.376 52.037 0.072 0.000 0.611 134 A CB -0.631 18.420 19.000 0.084 0.000 0.832 134 A HN 0.433 nan 8.150 nan 0.000 0.442 135 L N -0.574 120.678 121.223 0.048 0.000 2.127 135 L HA -0.198 4.142 4.340 0.001 0.000 0.211 135 L C 2.775 179.661 176.870 0.028 0.000 1.089 135 L CA 1.704 56.566 54.840 0.036 0.000 0.757 135 L CB -0.416 41.664 42.059 0.036 0.000 0.899 135 L HN 0.503 nan 8.230 nan 0.000 0.434 136 R N 0.434 120.950 120.500 0.027 0.000 2.073 136 R HA -0.190 4.150 4.340 0.001 0.000 0.234 136 R C 2.280 178.592 176.300 0.020 0.000 1.134 136 R CA 1.584 57.696 56.100 0.020 0.000 0.952 136 R CB -0.277 30.034 30.300 0.017 0.000 0.850 136 R HN 0.320 nan 8.270 nan 0.000 0.433 137 A N 0.586 123.421 122.820 0.025 0.000 1.969 137 A HA -0.012 4.308 4.320 0.001 0.000 0.218 137 A C 2.307 179.903 177.584 0.019 0.000 1.169 137 A CA 1.432 53.482 52.037 0.022 0.000 0.635 137 A CB -0.551 18.465 19.000 0.027 0.000 0.810 137 A HN 0.570 nan 8.150 nan 0.000 0.445 138 A N -0.189 122.643 122.820 0.021 0.000 1.873 138 A HA 0.004 4.324 4.320 0.001 0.000 0.215 138 A C 2.133 179.725 177.584 0.014 0.000 1.186 138 A CA 1.421 53.468 52.037 0.017 0.000 0.616 138 A CB -0.571 18.441 19.000 0.019 0.000 0.823 138 A HN 0.444 nan 8.150 nan 0.000 0.442 139 L N -0.675 120.557 121.223 0.015 0.000 2.093 139 L HA -0.140 4.201 4.340 0.001 0.000 0.208 139 L C 2.530 179.406 176.870 0.010 0.000 1.085 139 L CA 0.807 55.654 54.840 0.012 0.000 0.755 139 L CB -0.420 41.646 42.059 0.012 0.000 0.904 139 L HN 0.367 nan 8.230 nan 0.000 0.435 140 L N -0.597 120.633 121.223 0.011 0.000 2.042 140 L HA -0.194 4.147 4.340 0.001 0.000 0.210 140 L C 2.559 179.434 176.870 0.009 0.000 1.076 140 L CA 1.512 56.358 54.840 0.010 0.000 0.749 140 L CB -0.929 41.136 42.059 0.011 0.000 0.893 140 L HN 0.346 nan 8.230 nan 0.000 0.432 141 G N -0.782 108.024 108.800 0.010 0.000 2.402 141 G HA2 -0.275 3.685 3.960 0.001 0.000 0.216 141 G HA3 -0.275 3.685 3.960 0.001 0.000 0.216 141 G C 1.855 176.760 174.900 0.007 0.000 1.162 141 G CA 0.885 45.991 45.100 0.009 0.000 0.777 141 G HN 0.396 nan 8.290 nan 0.000 0.539 142 R N 0.081 120.585 120.500 0.008 0.000 2.276 142 R HA 0.463 4.803 4.340 0.001 0.000 0.203 142 R C 2.273 178.577 176.300 0.006 0.000 1.017 142 R CA 1.101 57.206 56.100 0.007 0.000 1.010 142 R CB -0.837 29.467 30.300 0.008 0.000 0.900 142 R HN 0.483 nan 8.270 nan 0.000 0.469 143 L N -0.697 120.530 121.223 0.007 0.000 2.202 143 L HA 0.086 4.427 4.340 0.001 0.000 0.205 143 L C 3.038 179.911 176.870 0.005 0.000 1.083 143 L CA 1.382 56.226 54.840 0.006 0.000 0.790 143 L CB -0.168 41.895 42.059 0.006 0.000 0.942 143 L HN 0.376 nan 8.230 nan 0.000 0.452 144 R N -0.574 119.929 120.500 0.005 0.000 2.120 144 R HA -0.129 4.211 4.340 0.001 0.000 0.234 144 R C 1.914 178.217 176.300 0.004 0.000 1.123 144 R CA 2.156 58.259 56.100 0.005 0.000 0.975 144 R CB -2.280 28.023 30.300 0.005 0.000 0.866 144 R HN 0.553 nan 8.270 nan 0.000 0.446 145 T N 1.298 115.855 114.554 0.004 0.000 2.770 145 T HA 0.025 4.375 4.350 0.001 0.000 0.263 145 T C 2.099 176.801 174.700 0.004 0.000 1.039 145 T CA 1.277 63.379 62.100 0.004 0.000 1.142 145 T CB -0.214 68.657 68.868 0.004 0.000 0.868 145 T HN 0.336 nan 8.240 nan 0.000 0.435 146 L N 0.093 121.319 121.223 0.004 0.000 2.131 146 L HA 0.055 4.395 4.340 0.001 0.000 0.210 146 L C 0.954 177.826 176.870 0.003 0.000 1.092 146 L CA 0.954 55.796 54.840 0.004 0.000 0.759 146 L CB -0.541 41.521 42.059 0.004 0.000 0.903 146 L HN 0.212 nan 8.230 nan 0.000 0.435 147 L N 0.000 121.225 121.223 0.003 0.000 2.949 147 L HA 0.000 4.340 4.340 0.001 0.000 0.249 147 L CA 0.000 54.842 54.840 0.003 0.000 0.813 147 L CB 0.000 42.061 42.059 0.003 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502