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 3lk4_1_E DATA FIRST_RESID 3 DATA SEQUENCE DQQLDCALDL MRRLPPQQIE KNLSDLIDLV PSLCEDLLSS VDQPLKIARD DATA SEQUENCE KVVGKDYLLC DYNRDGDSYR SPWSNKYDPP LEDGAMPSAR LRKLEVEANN DATA SEQUENCE AFDQYRDLYF EGGVSSVYLW DLDHGFAGVI LIKKAGDGSK KIKGCWDSIH DATA SEQUENCE VVEVQEXXXX RTAHYKLTST VMLWLQTNKT GSGTMNLGGS LTRQMEKDET DATA SEQUENCE VSDSSPHIAN IGRLVEDMEN KIRSTLNEIY FGKTKDIVNG LR 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.301 176.300 0.001 0.000 2.045 3 D CA 0.000 54.001 54.000 0.001 0.000 0.868 3 D CB 0.000 40.800 40.800 0.000 0.000 0.688 4 Q N 1.778 121.578 119.800 0.000 0.000 2.167 4 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 4 Q C 1.373 177.373 176.000 -0.001 0.000 0.970 4 Q CA 1.395 57.198 55.803 -0.000 0.000 0.855 4 Q CB 0.381 29.119 28.738 -0.000 0.000 0.911 4 Q HN 0.509 nan 8.270 nan 0.000 0.438 5 Q N -0.180 119.619 119.800 -0.002 0.000 2.119 5 Q HA -0.149 4.191 4.340 0.000 0.000 0.201 5 Q C 2.091 178.089 176.000 -0.003 0.000 0.972 5 Q CA 1.050 56.852 55.803 -0.003 0.000 0.847 5 Q CB -0.035 28.700 28.738 -0.005 0.000 0.903 5 Q HN 0.343 nan 8.270 nan 0.000 0.433 6 L N 1.301 122.523 121.223 -0.002 0.000 2.083 6 L HA -0.186 4.154 4.340 0.000 0.000 0.209 6 L C 1.731 178.601 176.870 0.001 0.000 1.083 6 L CA 1.934 56.773 54.840 -0.002 0.000 0.752 6 L CB -0.509 41.549 42.059 -0.001 0.000 0.899 6 L HN 0.118 nan 8.230 nan 0.000 0.433 7 D N -1.365 119.036 120.400 0.002 0.000 2.117 7 D HA -0.170 4.470 4.640 0.000 0.000 0.198 7 D C 2.184 178.485 176.300 0.001 0.000 0.982 7 D CA 1.396 55.398 54.000 0.003 0.000 0.828 7 D CB -0.136 40.666 40.800 0.003 0.000 0.967 7 D HN 0.462 nan 8.370 nan 0.000 0.464 8 C N 0.245 119.545 119.300 -0.000 0.000 2.457 8 C HA 0.192 4.652 4.460 0.000 0.000 0.278 8 C C 2.835 177.825 174.990 -0.001 0.000 1.309 8 C CA 0.622 59.640 59.018 -0.001 0.000 1.735 8 C CB -1.016 26.723 27.740 -0.002 0.000 1.992 8 C HN 0.417 nan 8.230 nan 0.000 0.493 9 A N 0.818 123.637 122.820 -0.001 0.000 1.877 9 A HA -0.120 4.200 4.320 0.000 0.000 0.216 9 A C 2.088 179.673 177.584 0.001 0.000 1.186 9 A CA 1.526 53.562 52.037 -0.001 0.000 0.620 9 A CB -0.669 18.329 19.000 -0.003 0.000 0.822 9 A HN 0.593 nan 8.150 nan 0.000 0.443 10 L N -0.745 120.480 121.223 0.002 0.000 2.046 10 L HA -0.216 4.124 4.340 0.000 0.000 0.208 10 L C 2.386 179.258 176.870 0.003 0.000 1.077 10 L CA 1.897 56.740 54.840 0.005 0.000 0.747 10 L CB -0.692 41.371 42.059 0.007 0.000 0.896 10 L HN 0.518 nan 8.230 nan 0.000 0.432 11 D N 0.066 120.467 120.400 0.001 0.000 2.117 11 D HA -0.226 4.415 4.640 0.000 0.000 0.197 11 D C 2.129 178.428 176.300 -0.001 0.000 0.987 11 D CA 0.824 54.823 54.000 -0.001 0.000 0.829 11 D CB 0.121 40.920 40.800 -0.002 0.000 0.961 11 D HN 0.056 nan 8.370 nan 0.000 0.460 12 L N 0.161 121.384 121.223 -0.000 0.000 2.046 12 L HA -0.100 4.241 4.340 0.000 0.000 0.208 12 L C 1.971 178.843 176.870 0.004 0.000 1.077 12 L CA 1.506 56.346 54.840 0.001 0.000 0.747 12 L CB -0.511 41.549 42.059 0.001 0.000 0.896 12 L HN 0.202 nan 8.230 nan 0.000 0.432 13 M N -1.117 118.487 119.600 0.006 0.000 2.460 13 M HA -0.092 4.388 4.480 0.000 0.000 0.263 13 M C 1.908 178.214 176.300 0.010 0.000 1.071 13 M CA 1.024 56.331 55.300 0.013 0.000 1.096 13 M CB -1.062 31.547 32.600 0.016 0.000 1.408 13 M HN 0.209 nan 8.290 nan 0.000 0.463 14 R N -0.097 120.404 120.500 0.001 0.000 2.276 14 R HA 0.036 4.376 4.340 0.000 0.000 0.203 14 R C 1.683 177.975 176.300 -0.012 0.000 1.017 14 R CA 0.592 56.688 56.100 -0.008 0.000 1.010 14 R CB 0.085 30.378 30.300 -0.011 0.000 0.900 14 R HN 0.495 nan 8.270 nan 0.000 0.469 15 R N -0.919 119.577 120.500 -0.006 0.000 2.350 15 R HA 0.276 4.616 4.340 0.000 0.000 0.199 15 R C 0.482 176.781 176.300 -0.003 0.000 0.876 15 R CA -0.253 55.842 56.100 -0.008 0.000 1.062 15 R CB 0.222 30.517 30.300 -0.008 0.000 1.263 15 R HN -0.020 nan 8.270 nan 0.000 0.641 16 L N 4.100 125.326 121.223 0.005 0.000 2.514 16 L HA 0.105 4.445 4.340 0.000 0.000 0.280 16 L C -2.064 174.819 176.870 0.021 0.000 1.223 16 L CA -1.639 53.208 54.840 0.011 0.000 0.864 16 L CB -0.085 41.983 42.059 0.014 0.000 1.118 16 L HN -0.212 nan 8.230 nan 0.000 0.494 17 P HA -0.026 nan 4.420 nan 0.000 0.261 17 P C -1.908 175.439 177.300 0.079 0.000 1.183 17 P CA -0.804 62.320 63.100 0.040 0.000 0.761 17 P CB 0.075 31.796 31.700 0.036 0.000 0.785 18 P HA -0.148 nan 4.420 nan 0.000 0.225 18 P C 1.055 178.553 177.300 0.329 0.000 1.148 18 P CA 1.183 64.428 63.100 0.243 0.000 0.779 18 P CB 0.222 32.059 31.700 0.228 0.000 0.780 19 Q N -0.108 119.827 119.800 0.224 0.000 2.234 19 Q HA -0.144 4.196 4.340 0.000 0.000 0.206 19 Q C 1.329 177.340 176.000 0.018 0.000 0.980 19 Q CA 1.435 57.320 55.803 0.135 0.000 0.869 19 Q CB -0.657 28.141 28.738 0.099 0.000 0.912 19 Q HN 0.303 nan 8.270 nan 0.000 0.436 20 Q N -0.828 118.993 119.800 0.034 0.000 2.225 20 Q HA 0.276 4.616 4.340 0.000 0.000 0.259 20 Q C 0.865 176.868 176.000 0.006 0.000 0.872 20 Q CA -0.104 55.698 55.803 -0.001 0.000 1.042 20 Q CB 0.158 28.899 28.738 0.005 0.000 1.142 20 Q HN 0.349 nan 8.270 nan 0.000 0.463 21 I N 0.182 120.767 120.570 0.024 0.000 2.194 21 I HA -0.413 3.757 4.170 0.000 0.000 0.246 21 I C 1.430 177.553 176.117 0.010 0.000 1.093 21 I CA 1.681 63.012 61.300 0.052 0.000 1.355 21 I CB 0.417 38.501 38.000 0.140 0.000 1.046 21 I HN 0.387 nan 8.210 nan 0.000 0.413 22 E N 0.112 120.293 120.200 -0.032 0.000 2.047 22 E HA -0.289 4.061 4.350 0.000 0.000 0.191 22 E C 2.088 178.674 176.600 -0.022 0.000 0.987 22 E CA 1.205 57.585 56.400 -0.033 0.000 0.799 22 E CB -0.093 29.570 29.700 -0.062 0.000 0.752 22 E HN 0.230 nan 8.360 nan 0.000 0.449 23 K N 1.193 121.578 120.400 -0.024 0.000 2.057 23 K HA -0.105 4.215 4.320 0.000 0.000 0.206 23 K C 1.678 178.274 176.600 -0.008 0.000 1.050 23 K CA 1.149 57.427 56.287 -0.016 0.000 0.935 23 K CB -0.126 32.363 32.500 -0.017 0.000 0.715 23 K HN -0.016 nan 8.250 nan 0.000 0.439 24 N N 0.846 119.545 118.700 -0.001 0.000 2.037 24 N HA -0.215 4.525 4.740 0.000 0.000 0.196 24 N C 1.592 177.103 175.510 0.002 0.000 1.034 24 N CA 1.586 54.639 53.050 0.004 0.000 0.861 24 N CB -0.602 37.894 38.487 0.015 0.000 1.039 24 N HN 0.184 nan 8.380 nan 0.000 0.427 25 L N 1.306 122.531 121.223 0.002 0.000 1.994 25 L HA -0.144 4.196 4.340 0.000 0.000 0.208 25 L C 2.359 179.225 176.870 -0.007 0.000 1.071 25 L CA 2.015 56.854 54.840 -0.001 0.000 0.745 25 L CB -1.199 40.860 42.059 -0.000 0.000 0.892 25 L HN 0.309 nan 8.230 nan 0.000 0.431 26 S N -1.637 114.058 115.700 -0.009 0.000 2.383 26 S HA -0.176 4.294 4.470 0.000 0.000 0.227 26 S C 1.754 176.348 174.600 -0.010 0.000 1.026 26 S CA 1.001 59.194 58.200 -0.011 0.000 0.981 26 S CB -0.847 62.346 63.200 -0.012 0.000 0.818 26 S HN 0.503 nan 8.310 nan 0.000 0.472 27 D N 1.570 121.965 120.400 -0.008 0.000 2.104 27 D HA -0.055 4.585 4.640 0.000 0.000 0.194 27 D C 1.869 178.165 176.300 -0.007 0.000 0.994 27 D CA 0.871 54.867 54.000 -0.007 0.000 0.830 27 D CB -0.546 40.251 40.800 -0.005 0.000 0.959 27 D HN 0.293 nan 8.370 nan 0.000 0.452 28 L N 1.021 122.240 121.223 -0.006 0.000 2.046 28 L HA -0.137 4.203 4.340 0.000 0.000 0.208 28 L C 2.098 178.963 176.870 -0.010 0.000 1.077 28 L CA 1.233 56.069 54.840 -0.007 0.000 0.747 28 L CB -0.611 41.445 42.059 -0.005 0.000 0.896 28 L HN 0.016 nan 8.230 nan 0.000 0.432 29 I N -0.382 120.181 120.570 -0.012 0.000 2.264 29 I HA -0.270 3.901 4.170 0.000 0.000 0.248 29 I C 2.078 178.186 176.117 -0.015 0.000 1.111 29 I CA 1.235 62.526 61.300 -0.016 0.000 1.382 29 I CB -1.427 36.562 38.000 -0.019 0.000 1.060 29 I HN 0.290 nan 8.210 nan 0.000 0.418 30 D N 0.630 121.022 120.400 -0.013 0.000 2.144 30 D HA -0.127 4.513 4.640 0.000 0.000 0.200 30 D C 2.187 178.481 176.300 -0.011 0.000 0.978 30 D CA 0.727 54.720 54.000 -0.012 0.000 0.833 30 D CB -0.222 40.571 40.800 -0.011 0.000 0.961 30 D HN 0.183 nan 8.370 nan 0.000 0.470 31 L N 0.175 121.393 121.223 -0.010 0.000 2.056 31 L HA -0.053 4.287 4.340 0.000 0.000 0.207 31 L C 0.666 177.530 176.870 -0.009 0.000 1.078 31 L CA 1.290 56.125 54.840 -0.008 0.000 0.749 31 L CB 0.266 42.321 42.059 -0.007 0.000 0.901 31 L HN -0.196 nan 8.230 nan 0.000 0.433 32 V N 0.429 120.337 119.914 -0.011 0.000 2.384 32 V HA 0.246 4.366 4.120 0.000 0.000 0.257 32 V C -1.654 174.431 176.094 -0.014 0.000 0.969 32 V CA -0.774 61.519 62.300 -0.011 0.000 0.910 32 V CB 0.657 32.474 31.823 -0.010 0.000 1.150 32 V HN 0.089 nan 8.190 nan 0.000 0.481 33 P HA -0.196 nan 4.420 nan 0.000 0.217 33 P C 1.827 179.115 177.300 -0.020 0.000 1.148 33 P CA 1.940 65.029 63.100 -0.018 0.000 0.834 33 P CB 0.199 31.889 31.700 -0.017 0.000 0.783 34 S N -1.661 114.028 115.700 -0.018 0.000 2.481 34 S HA -0.021 4.449 4.470 0.000 0.000 0.231 34 S C 1.563 176.151 174.600 -0.021 0.000 0.996 34 S CA 0.638 58.826 58.200 -0.019 0.000 0.942 34 S CB -1.176 62.015 63.200 -0.016 0.000 0.768 34 S HN 0.128 nan 8.310 nan 0.000 0.520 35 L N 0.924 122.135 121.223 -0.020 0.000 2.611 35 L HA 0.216 4.556 4.340 0.000 0.000 0.229 35 L C 2.346 179.199 176.870 -0.028 0.000 1.137 35 L CA -0.219 54.609 54.840 -0.021 0.000 0.901 35 L CB -0.362 41.687 42.059 -0.017 0.000 1.098 35 L HN 0.520 nan 8.230 nan 0.000 0.456 36 C N 0.573 119.854 119.300 -0.032 0.000 2.376 36 C HA -0.260 4.200 4.460 0.000 0.000 0.275 36 C C 2.674 177.633 174.990 -0.051 0.000 1.200 36 C CA 2.034 61.028 59.018 -0.039 0.000 1.756 36 C CB -0.251 27.465 27.740 -0.040 0.000 2.050 36 C HN 0.699 nan 8.230 nan 0.000 0.460 37 E N -0.223 119.944 120.200 -0.055 0.000 2.077 37 E HA -0.215 4.136 4.350 0.000 0.000 0.193 37 E C 1.726 178.283 176.600 -0.072 0.000 0.989 37 E CA 1.717 58.074 56.400 -0.072 0.000 0.800 37 E CB -0.210 29.449 29.700 -0.069 0.000 0.746 37 E HN 0.631 nan 8.360 nan 0.000 0.452 38 D N 0.473 120.843 120.400 -0.050 0.000 2.097 38 D HA -0.159 4.481 4.640 0.000 0.000 0.195 38 D C 2.136 178.411 176.300 -0.041 0.000 0.989 38 D CA 0.882 54.858 54.000 -0.039 0.000 0.827 38 D CB -0.239 40.547 40.800 -0.023 0.000 0.966 38 D HN 0.235 nan 8.370 nan 0.000 0.456 39 L N 0.285 121.485 121.223 -0.038 0.000 2.017 39 L HA -0.137 4.203 4.340 0.000 0.000 0.208 39 L C 2.591 179.432 176.870 -0.049 0.000 1.073 39 L CA 0.631 55.451 54.840 -0.033 0.000 0.745 39 L CB -0.374 41.670 42.059 -0.026 0.000 0.894 39 L HN 0.044 nan 8.230 nan 0.000 0.432 40 L N -0.389 120.793 121.223 -0.068 0.000 2.187 40 L HA -0.207 4.133 4.340 0.000 0.000 0.213 40 L C 2.666 179.448 176.870 -0.146 0.000 1.100 40 L CA 1.593 56.377 54.840 -0.094 0.000 0.765 40 L CB -0.461 41.535 42.059 -0.105 0.000 0.904 40 L HN 0.442 nan 8.230 nan 0.000 0.437 41 S N -2.362 113.246 115.700 -0.152 0.000 2.492 41 S HA -0.021 4.449 4.470 0.000 0.000 0.218 41 S C 1.797 176.329 174.600 -0.114 0.000 1.016 41 S CA 0.368 58.430 58.200 -0.229 0.000 0.916 41 S CB 0.159 63.230 63.200 -0.216 0.000 0.791 41 S HN 0.421 nan 8.310 nan 0.000 0.513 42 S N 0.335 116.008 115.700 -0.045 0.000 2.512 42 S HA 0.346 4.816 4.470 0.000 0.000 0.216 42 S C 0.244 174.854 174.600 0.017 0.000 1.006 42 S CA -0.311 57.895 58.200 0.010 0.000 0.915 42 S CB -0.026 63.184 63.200 0.017 0.000 0.824 42 S HN 0.245 nan 8.310 nan 0.000 0.497 43 V N 4.043 123.956 119.914 -0.001 0.000 2.334 43 V HA 0.309 4.429 4.120 0.000 0.000 0.267 43 V C -0.465 175.643 176.094 0.025 0.000 1.040 43 V CA -0.808 61.500 62.300 0.013 0.000 0.866 43 V CB 0.598 32.425 31.823 0.006 0.000 1.019 43 V HN 0.298 nan 8.190 nan 0.000 0.468 44 D N 4.110 124.539 120.400 0.048 0.000 2.399 44 D HA 0.285 4.925 4.640 0.000 0.000 0.241 44 D C 0.052 176.400 176.300 0.079 0.000 1.133 44 D CA 0.253 54.295 54.000 0.070 0.000 0.890 44 D CB 0.890 41.734 40.800 0.073 0.000 1.201 44 D HN 0.435 nan 8.370 nan 0.000 0.432 45 Q N 0.898 120.750 119.800 0.086 0.000 2.389 45 Q HA 0.384 4.724 4.340 0.000 0.000 0.277 45 Q C -2.486 173.574 176.000 0.099 0.000 1.082 45 Q CA -1.783 54.069 55.803 0.080 0.000 0.810 45 Q CB 1.882 30.642 28.738 0.037 0.000 1.374 45 Q HN 0.097 nan 8.270 nan 0.000 0.422 46 P HA 0.026 nan 4.420 nan 0.000 0.266 46 P C -0.439 176.885 177.300 0.039 0.000 1.193 46 P CA 0.205 63.356 63.100 0.085 0.000 0.770 46 P CB 0.436 32.080 31.700 -0.093 0.000 0.836 47 L N 2.662 123.922 121.223 0.061 0.000 2.371 47 L HA 0.280 4.620 4.340 0.000 0.000 0.272 47 L C 0.959 177.815 176.870 -0.023 0.000 1.124 47 L CA -0.148 54.712 54.840 0.033 0.000 0.816 47 L CB 0.269 42.369 42.059 0.069 0.000 1.129 47 L HN 0.256 nan 8.230 nan 0.000 0.448 48 K N 3.218 123.571 120.400 -0.079 0.000 2.156 48 K HA 0.585 4.905 4.320 0.000 0.000 0.254 48 K C -0.856 175.651 176.600 -0.156 0.000 0.950 48 K CA -0.660 55.550 56.287 -0.128 0.000 0.849 48 K CB 2.161 34.550 32.500 -0.185 0.000 1.100 48 K HN 0.410 nan 8.250 nan 0.000 0.434 49 I N 2.303 122.790 120.570 -0.140 0.000 2.331 49 I HA 0.281 4.451 4.170 0.000 0.000 0.292 49 I C -0.040 175.933 176.117 -0.240 0.000 0.998 49 I CA -0.284 60.921 61.300 -0.158 0.000 1.267 49 I CB 1.548 39.503 38.000 -0.075 0.000 1.386 49 I HN 0.639 nan 8.210 nan 0.000 0.476 50 A N 5.931 128.494 122.820 -0.428 0.000 2.350 50 A HA 0.880 5.200 4.320 0.000 0.000 0.318 50 A C -0.623 176.793 177.584 -0.280 0.000 1.132 50 A CA -0.702 51.067 52.037 -0.447 0.000 0.811 50 A CB 1.505 20.072 19.000 -0.721 0.000 1.313 50 A HN 0.687 nan 8.150 nan 0.000 0.454 51 R N 0.898 121.388 120.500 -0.016 0.000 2.343 51 R HA 0.397 4.738 4.340 0.000 0.000 0.320 51 R C -1.346 175.167 176.300 0.356 0.000 0.956 51 R CA -0.313 55.885 56.100 0.163 0.000 0.836 51 R CB 1.068 31.421 30.300 0.088 0.000 1.151 51 R HN 0.600 nan 8.270 nan 0.000 0.450 52 D N 3.879 124.552 120.400 0.456 0.000 2.402 52 D HA 0.092 4.733 4.640 0.000 0.000 0.235 52 D C -0.041 176.362 176.300 0.173 0.000 1.226 52 D CA 0.085 54.280 54.000 0.326 0.000 0.918 52 D CB 0.839 41.809 40.800 0.283 0.000 1.043 52 D HN 0.658 nan 8.370 nan 0.000 0.506 53 K N 1.848 122.333 120.400 0.141 0.000 2.147 53 K HA -0.086 4.234 4.320 0.000 0.000 0.205 53 K C 1.860 178.499 176.600 0.064 0.000 1.049 53 K CA 0.784 57.124 56.287 0.088 0.000 0.936 53 K CB 0.286 32.833 32.500 0.079 0.000 0.722 53 K HN 0.272 nan 8.250 nan 0.000 0.446 54 V N 0.639 120.593 119.914 0.067 0.000 2.261 54 V HA -0.196 3.924 4.120 0.000 0.000 0.246 54 V C 2.040 178.157 176.094 0.037 0.000 1.047 54 V CA 1.593 63.923 62.300 0.049 0.000 1.015 54 V CB -0.193 31.660 31.823 0.051 0.000 0.642 54 V HN 0.074 nan 8.190 nan 0.000 0.446 55 V N -0.110 119.830 119.914 0.044 0.000 3.506 55 V HA 0.343 4.463 4.120 0.000 0.000 0.263 55 V C 1.555 177.628 176.094 -0.036 0.000 1.203 55 V CA 0.851 63.155 62.300 0.007 0.000 1.133 55 V CB -0.564 31.273 31.823 0.023 0.000 0.802 55 V HN 0.767 nan 8.190 nan 0.000 0.459 56 G N 1.360 110.157 108.800 -0.006 0.000 2.333 56 G HA2 -0.262 3.698 3.960 0.000 0.000 0.296 56 G HA3 -0.262 3.698 3.960 0.000 0.000 0.296 56 G C -0.124 174.731 174.900 -0.074 0.000 1.059 56 G CA 0.437 45.524 45.100 -0.021 0.000 1.050 56 G HN 0.512 nan 8.290 nan 0.000 0.508 57 K N -0.395 119.966 120.400 -0.066 0.000 2.502 57 K HA 0.378 4.698 4.320 0.000 0.000 0.257 57 K C -0.996 175.672 176.600 0.113 0.000 0.938 57 K CA -1.134 55.063 56.287 -0.151 0.000 0.819 57 K CB 1.621 33.722 32.500 -0.664 0.000 1.333 57 K HN 0.082 nan 8.250 nan 0.000 0.434 58 D N 1.382 121.868 120.400 0.143 0.000 2.313 58 D HA 0.264 4.904 4.640 0.000 0.000 0.247 58 D C -0.611 176.027 176.300 0.564 0.000 1.094 58 D CA 0.458 54.615 54.000 0.262 0.000 0.925 58 D CB 0.649 41.526 40.800 0.128 0.000 1.188 58 D HN 0.322 nan 8.370 nan 0.000 0.430 59 Y N -1.698 118.777 120.300 0.292 0.000 2.655 59 Y HA 0.603 5.153 4.550 0.000 0.000 0.336 59 Y C -1.701 174.297 175.900 0.165 0.000 1.154 59 Y CA -1.317 56.956 58.100 0.289 0.000 1.055 59 Y CB 0.731 39.346 38.460 0.259 0.000 1.295 59 Y HN 0.152 nan 8.280 nan 0.000 0.465 60 L N 3.018 124.370 121.223 0.214 0.000 2.317 60 L HA 0.566 4.906 4.340 0.000 0.000 0.281 60 L C -0.756 176.169 176.870 0.091 0.000 1.024 60 L CA -0.927 53.962 54.840 0.080 0.000 0.810 60 L CB 1.679 43.820 42.059 0.137 0.000 1.240 60 L HN 0.572 nan 8.230 nan 0.000 0.427 61 L N 3.198 124.345 121.223 -0.127 0.000 2.295 61 L HA 0.664 5.004 4.340 0.000 0.000 0.285 61 L C -0.167 176.662 176.870 -0.069 0.000 1.035 61 L CA -0.527 54.157 54.840 -0.261 0.000 0.806 61 L CB 1.435 43.034 42.059 -0.768 0.000 1.214 61 L HN 0.817 nan 8.230 nan 0.000 0.426 62 C N -0.632 118.723 119.300 0.091 0.000 3.293 62 C HA 0.337 4.797 4.460 0.000 0.000 0.362 62 C C 1.137 176.233 174.990 0.177 0.000 1.539 62 C CA -0.693 58.411 59.018 0.144 0.000 1.201 62 C CB 1.465 29.321 27.740 0.193 0.000 1.770 62 C HN 0.876 nan 8.230 nan 0.000 0.440 63 D N -0.933 119.476 120.400 0.016 0.000 2.218 63 D HA -0.070 4.570 4.640 0.000 0.000 0.204 63 D C 1.344 177.494 176.300 -0.250 0.000 0.976 63 D CA 1.674 55.581 54.000 -0.154 0.000 0.853 63 D CB -0.190 40.419 40.800 -0.318 0.000 0.939 63 D HN 0.680 nan 8.370 nan 0.000 0.481 64 Y N 0.074 120.321 120.300 -0.087 0.000 2.439 64 Y HA -0.036 4.514 4.550 0.000 0.000 0.292 64 Y C 1.599 177.342 175.900 -0.262 0.000 1.130 64 Y CA 0.932 58.908 58.100 -0.208 0.000 1.254 64 Y CB -0.194 38.204 38.460 -0.105 0.000 1.000 64 Y HN 0.129 nan 8.280 nan 0.000 0.554 65 N N 0.234 118.831 118.700 -0.172 0.000 2.238 65 N HA 0.035 4.775 4.740 0.000 0.000 0.222 65 N C -0.116 175.313 175.510 -0.134 0.000 1.133 65 N CA -0.097 52.725 53.050 -0.381 0.000 0.854 65 N CB 0.041 37.837 38.487 -1.152 0.000 1.041 65 N HN 0.197 nan 8.380 nan 0.000 0.510 66 R N 0.392 120.794 120.500 -0.162 0.000 2.428 66 R HA 0.278 4.618 4.340 0.000 0.000 0.294 66 R C -1.564 174.610 176.300 -0.209 0.000 1.000 66 R CA -0.375 55.492 56.100 -0.388 0.000 0.960 66 R CB 0.833 30.814 30.300 -0.531 0.000 1.076 66 R HN -0.044 nan 8.270 nan 0.000 0.475 67 D N 2.626 122.899 120.400 -0.211 0.000 2.736 67 D HA 0.345 4.985 4.640 0.000 0.000 0.243 67 D C 0.426 176.544 176.300 -0.303 0.000 1.304 67 D CA 0.857 54.700 54.000 -0.260 0.000 0.934 67 D CB 1.588 42.155 40.800 -0.388 0.000 1.382 67 D HN 0.778 nan 8.370 nan 0.000 0.571 68 G N 4.529 113.184 108.800 -0.242 0.000 2.596 68 G HA2 -0.295 3.665 3.960 0.000 0.000 0.304 68 G HA3 -0.295 3.665 3.960 0.000 0.000 0.304 68 G C 0.447 175.224 174.900 -0.206 0.000 1.189 68 G CA 0.487 45.469 45.100 -0.198 0.000 0.986 68 G HN 0.587 nan 8.290 nan 0.000 0.548 69 D N 1.291 121.592 120.400 -0.165 0.000 2.402 69 D HA 0.353 4.994 4.640 0.000 0.000 0.216 69 D C 0.596 176.832 176.300 -0.108 0.000 1.128 69 D CA 0.679 54.604 54.000 -0.125 0.000 0.833 69 D CB 0.556 41.327 40.800 -0.048 0.000 0.971 69 D HN 0.269 nan 8.370 nan 0.000 0.503 70 S N -0.132 115.471 115.700 -0.162 0.000 2.681 70 S HA 0.563 5.033 4.470 0.000 0.000 0.299 70 S C -0.693 173.875 174.600 -0.052 0.000 1.113 70 S CA -0.537 57.670 58.200 0.012 0.000 1.013 70 S CB 1.425 64.671 63.200 0.078 0.000 1.076 70 S HN 0.040 nan 8.310 nan 0.000 0.534 71 Y N 0.307 120.775 120.300 0.281 0.000 2.477 71 Y HA 0.501 5.051 4.550 0.000 0.000 0.347 71 Y C 0.224 176.121 175.900 -0.006 0.000 0.981 71 Y CA -0.875 57.336 58.100 0.184 0.000 1.033 71 Y CB 1.393 39.942 38.460 0.149 0.000 1.245 71 Y HN 0.492 nan 8.280 nan 0.000 0.455 72 R N 1.633 121.966 120.500 -0.278 0.000 2.265 72 R HA 0.389 4.729 4.340 0.000 0.000 0.314 72 R C -0.135 175.962 176.300 -0.338 0.000 1.053 72 R CA -0.235 55.471 56.100 -0.657 0.000 0.931 72 R CB 0.839 30.546 30.300 -0.988 0.000 1.024 72 R HN 0.711 nan 8.270 nan 0.000 0.457 73 S N 4.933 120.330 115.700 -0.504 0.000 2.549 73 S HA 0.198 4.668 4.470 0.000 0.000 0.279 73 S C -1.463 172.900 174.600 -0.395 0.000 1.321 73 S CA -1.469 56.245 58.200 -0.811 0.000 1.054 73 S CB 1.092 63.822 63.200 -0.784 0.000 0.899 73 S HN 0.614 nan 8.310 nan 0.000 0.497 74 P HA 0.076 nan 4.420 nan 0.000 0.236 74 P C 0.349 177.319 177.300 -0.549 0.000 1.177 74 P CA 0.597 63.366 63.100 -0.551 0.000 0.773 74 P CB -0.025 31.077 31.700 -0.998 0.000 0.878 75 W N 1.083 122.318 121.300 -0.108 0.000 2.580 75 W HA 0.033 4.693 4.660 0.000 0.000 0.287 75 W C 2.557 179.036 176.519 -0.067 0.000 1.175 75 W CA 0.937 58.241 57.345 -0.069 0.000 1.409 75 W CB -0.914 28.515 29.460 -0.051 0.000 1.101 75 W HN -0.057 nan 8.180 nan 0.000 0.558 76 S N -0.173 115.586 115.700 0.099 0.000 2.535 76 S HA 0.070 4.540 4.470 0.000 0.000 0.214 76 S C 0.869 175.460 174.600 -0.016 0.000 0.980 76 S CA 0.450 58.675 58.200 0.042 0.000 0.907 76 S CB -0.467 62.751 63.200 0.030 0.000 0.790 76 S HN 0.307 nan 8.310 nan 0.000 0.510 77 N N 1.407 120.063 118.700 -0.074 0.000 2.725 77 N HA -0.155 4.585 4.740 0.000 0.000 0.249 77 N C -1.028 174.426 175.510 -0.093 0.000 1.103 77 N CA 0.872 53.868 53.050 -0.091 0.000 0.707 77 N CB -1.239 37.225 38.487 -0.037 0.000 1.043 77 N HN 0.600 nan 8.380 nan 0.000 0.553 78 K N 0.262 120.595 120.400 -0.112 0.000 2.318 78 K HA 0.282 4.602 4.320 0.000 0.000 0.249 78 K C -0.516 176.024 176.600 -0.100 0.000 0.942 78 K CA -0.598 55.660 56.287 -0.049 0.000 0.808 78 K CB 1.085 33.593 32.500 0.013 0.000 1.189 78 K HN 0.044 nan 8.250 nan 0.000 0.428 79 Y N 0.609 120.912 120.300 0.006 0.000 2.304 79 Y HA 0.098 4.649 4.550 0.000 0.000 0.327 79 Y C 0.326 176.260 175.900 0.058 0.000 1.209 79 Y CA 0.274 58.389 58.100 0.025 0.000 1.299 79 Y CB 0.939 39.400 38.460 0.001 0.000 1.249 79 Y HN 0.503 nan 8.280 nan 0.000 0.519 80 D N 3.846 124.411 120.400 0.276 0.000 2.620 80 D HA 0.358 4.998 4.640 0.000 0.000 0.252 80 D C -2.964 173.483 176.300 0.247 0.000 1.207 80 D CA -2.411 51.727 54.000 0.230 0.000 0.884 80 D CB 1.753 42.692 40.800 0.233 0.000 1.262 80 D HN 0.058 nan 8.370 nan 0.000 0.552 81 P HA 0.206 nan 4.420 nan 0.000 0.269 81 P C -2.487 174.881 177.300 0.112 0.000 1.209 81 P CA -0.872 62.297 63.100 0.114 0.000 0.776 81 P CB 0.067 31.810 31.700 0.070 0.000 0.876 82 P HA 0.040 nan 4.420 nan 0.000 0.269 82 P C -0.787 176.535 177.300 0.036 0.000 1.205 82 P CA 0.624 63.777 63.100 0.088 0.000 0.780 82 P CB 0.295 32.032 31.700 0.061 0.000 0.858 83 L N 1.617 122.851 121.223 0.018 0.000 2.434 83 L HA 0.236 4.576 4.340 0.000 0.000 0.260 83 L C 0.893 177.733 176.870 -0.050 0.000 0.983 83 L CA -0.238 54.554 54.840 -0.079 0.000 0.820 83 L CB 1.757 43.653 42.059 -0.272 0.000 1.361 83 L HN 0.242 nan 8.230 nan 0.000 0.410 84 E N 0.247 120.409 120.200 -0.063 0.000 2.112 84 E HA -0.025 4.325 4.350 0.000 0.000 0.190 84 E C -0.147 176.428 176.600 -0.041 0.000 0.979 84 E CA 1.134 57.511 56.400 -0.038 0.000 0.814 84 E CB 0.018 29.696 29.700 -0.037 0.000 0.762 84 E HN 0.569 nan 8.360 nan 0.000 0.460 85 D N -0.528 119.826 120.400 -0.077 0.000 2.940 85 D HA 0.179 4.819 4.640 0.000 0.000 0.366 85 D C 0.320 176.548 176.300 -0.120 0.000 1.446 85 D CA -0.457 53.502 54.000 -0.068 0.000 0.780 85 D CB -0.389 40.377 40.800 -0.057 0.000 1.206 85 D HN 0.053 nan 8.370 nan 0.000 0.454 86 G N 0.255 108.940 108.800 -0.192 0.000 2.484 86 G HA2 0.393 4.353 3.960 0.000 0.000 0.235 86 G HA3 0.393 4.353 3.960 0.000 0.000 0.235 86 G C 0.365 175.232 174.900 -0.055 0.000 1.282 86 G CA -0.180 44.673 45.100 -0.411 0.000 0.857 86 G HN 0.516 nan 8.290 nan 0.000 0.571 87 A N 3.027 125.835 122.820 -0.019 0.000 2.491 87 A HA 0.536 4.856 4.320 0.000 0.000 0.261 87 A C 0.491 178.208 177.584 0.221 0.000 1.101 87 A CA 0.145 52.241 52.037 0.098 0.000 0.772 87 A CB 0.042 19.073 19.000 0.052 0.000 1.043 87 A HN 0.553 nan 8.150 nan 0.000 0.501 88 M N 3.403 123.090 119.600 0.144 0.000 2.602 88 M HA 0.444 4.924 4.480 0.000 0.000 0.312 88 M C -2.346 174.012 176.300 0.097 0.000 1.181 88 M CA -2.196 53.177 55.300 0.122 0.000 0.910 88 M CB 1.151 33.810 32.600 0.099 0.000 1.723 88 M HN 0.506 nan 8.290 nan 0.000 0.459 89 P HA 0.232 nan 4.420 nan 0.000 0.274 89 P C -0.275 177.053 177.300 0.048 0.000 1.231 89 P CA -0.269 62.879 63.100 0.079 0.000 0.790 89 P CB 0.339 32.079 31.700 0.066 0.000 0.951 90 S N 0.603 116.326 115.700 0.038 0.000 2.580 90 S HA 0.172 4.642 4.470 0.000 0.000 0.261 90 S C 1.512 176.116 174.600 0.007 0.000 1.366 90 S CA 0.042 58.255 58.200 0.021 0.000 0.996 90 S CB 0.036 63.245 63.200 0.015 0.000 0.902 90 S HN 0.584 nan 8.310 nan 0.000 0.566 91 A N 1.261 124.084 122.820 0.005 0.000 1.902 91 A HA -0.112 4.208 4.320 0.000 0.000 0.217 91 A C 2.338 179.913 177.584 -0.014 0.000 1.181 91 A CA 1.691 53.727 52.037 -0.001 0.000 0.623 91 A CB -0.877 18.125 19.000 0.003 0.000 0.818 91 A HN 0.939 nan 8.150 nan 0.000 0.443 92 R N -1.067 119.421 120.500 -0.020 0.000 2.070 92 R HA -0.107 4.233 4.340 0.000 0.000 0.233 92 R C 2.000 178.255 176.300 -0.074 0.000 1.137 92 R CA 1.687 57.764 56.100 -0.038 0.000 0.945 92 R CB -0.416 29.864 30.300 -0.034 0.000 0.845 92 R HN 0.392 nan 8.270 nan 0.000 0.430 93 L N 1.119 122.290 121.223 -0.085 0.000 2.141 93 L HA -0.088 4.252 4.340 0.000 0.000 0.209 93 L C 2.452 179.264 176.870 -0.097 0.000 1.094 93 L CA 1.597 56.354 54.840 -0.139 0.000 0.763 93 L CB -0.561 41.435 42.059 -0.105 0.000 0.908 93 L HN 0.112 nan 8.230 nan 0.000 0.437 94 R N 0.023 120.495 120.500 -0.047 0.000 2.075 94 R HA -0.143 4.197 4.340 0.000 0.000 0.232 94 R C 2.183 178.460 176.300 -0.038 0.000 1.126 94 R CA 1.671 57.752 56.100 -0.032 0.000 0.963 94 R CB -0.310 29.984 30.300 -0.010 0.000 0.858 94 R HN 0.279 nan 8.270 nan 0.000 0.435 95 K N -0.270 120.108 120.400 -0.037 0.000 2.063 95 K HA -0.145 4.175 4.320 0.000 0.000 0.208 95 K C 1.888 178.463 176.600 -0.042 0.000 1.048 95 K CA 1.510 57.780 56.287 -0.029 0.000 0.928 95 K CB -0.337 32.149 32.500 -0.022 0.000 0.713 95 K HN 0.088 nan 8.250 nan 0.000 0.442 96 L N 1.783 122.957 121.223 -0.082 0.000 2.083 96 L HA -0.168 4.172 4.340 0.000 0.000 0.209 96 L C 2.195 179.015 176.870 -0.083 0.000 1.083 96 L CA 1.745 56.523 54.840 -0.105 0.000 0.752 96 L CB -0.392 41.531 42.059 -0.228 0.000 0.899 96 L HN 0.198 nan 8.230 nan 0.000 0.433 97 E N -1.190 118.955 120.200 -0.091 0.000 2.077 97 E HA -0.178 4.172 4.350 0.000 0.000 0.193 97 E C 2.076 178.637 176.600 -0.066 0.000 0.989 97 E CA 1.448 57.800 56.400 -0.080 0.000 0.800 97 E CB 0.038 29.696 29.700 -0.071 0.000 0.746 97 E HN 0.367 nan 8.360 nan 0.000 0.452 98 V N 1.137 121.028 119.914 -0.039 0.000 2.358 98 V HA -0.233 3.887 4.120 0.000 0.000 0.246 98 V C 2.324 178.438 176.094 0.033 0.000 1.047 98 V CA 2.130 64.429 62.300 -0.000 0.000 1.035 98 V CB -0.521 31.317 31.823 0.025 0.000 0.658 98 V HN 0.337 nan 8.190 nan 0.000 0.452 99 E N 0.071 120.283 120.200 0.020 0.000 2.058 99 E HA -0.244 4.106 4.350 0.000 0.000 0.194 99 E C 2.278 178.911 176.600 0.055 0.000 0.997 99 E CA 1.476 57.895 56.400 0.033 0.000 0.801 99 E CB -0.254 29.456 29.700 0.016 0.000 0.746 99 E HN 0.577 nan 8.360 nan 0.000 0.450 100 A N 1.113 123.970 122.820 0.062 0.000 1.902 100 A HA -0.189 4.131 4.320 0.000 0.000 0.217 100 A C 1.940 179.648 177.584 0.207 0.000 1.181 100 A CA 1.391 53.522 52.037 0.157 0.000 0.623 100 A CB -0.547 18.540 19.000 0.144 0.000 0.818 100 A HN 0.253 nan 8.150 nan 0.000 0.443 101 N N 0.400 119.147 118.700 0.079 0.000 2.166 101 N HA -0.139 4.601 4.740 0.000 0.000 0.186 101 N C 1.275 176.928 175.510 0.238 0.000 1.019 101 N CA 1.320 54.411 53.050 0.068 0.000 0.856 101 N CB -0.341 38.027 38.487 -0.198 0.000 0.993 101 N HN 0.458 nan 8.380 nan 0.000 0.426 102 N N 1.311 120.132 118.700 0.201 0.000 2.142 102 N HA -0.072 4.668 4.740 0.000 0.000 0.186 102 N C 1.713 177.297 175.510 0.124 0.000 1.023 102 N CA 0.982 54.140 53.050 0.181 0.000 0.852 102 N CB -0.356 38.202 38.487 0.119 0.000 0.998 102 N HN 0.208 nan 8.380 nan 0.000 0.424 103 A N 0.238 123.098 122.820 0.067 0.000 1.898 103 A HA -0.013 4.307 4.320 0.000 0.000 0.216 103 A C 1.847 179.377 177.584 -0.090 0.000 1.181 103 A CA 0.894 52.894 52.037 -0.062 0.000 0.620 103 A CB -0.771 18.115 19.000 -0.190 0.000 0.819 103 A HN 0.186 nan 8.150 nan 0.000 0.442 104 F N -0.025 119.979 119.950 0.091 0.000 2.558 104 F HA -0.025 4.502 4.527 0.000 0.000 0.298 104 F C 1.953 177.883 175.800 0.217 0.000 1.119 104 F CA 0.939 59.013 58.000 0.123 0.000 1.451 104 F CB -0.069 38.933 39.000 0.003 0.000 1.091 104 F HN 0.195 nan 8.300 nan 0.000 0.563 105 D N 0.138 120.737 120.400 0.331 0.000 2.117 105 D HA -0.152 4.488 4.640 0.000 0.000 0.198 105 D C 2.052 178.480 176.300 0.214 0.000 0.982 105 D CA 1.254 55.422 54.000 0.280 0.000 0.828 105 D CB -0.038 40.922 40.800 0.268 0.000 0.967 105 D HN 0.337 nan 8.370 nan 0.000 0.464 106 Q N -1.097 118.804 119.800 0.169 0.000 2.123 106 Q HA -0.158 4.183 4.340 0.000 0.000 0.199 106 Q C 2.018 178.116 176.000 0.162 0.000 0.966 106 Q CA 0.841 56.715 55.803 0.118 0.000 0.845 106 Q CB -0.242 28.533 28.738 0.063 0.000 0.907 106 Q HN 0.429 nan 8.270 nan 0.000 0.439 107 Y N 1.926 122.276 120.300 0.084 0.000 2.128 107 Y HA -0.298 4.252 4.550 0.000 0.000 0.284 107 Y C 2.527 178.620 175.900 0.321 0.000 1.154 107 Y CA 1.929 60.136 58.100 0.178 0.000 1.149 107 Y CB -0.070 38.482 38.460 0.153 0.000 0.976 107 Y HN -0.066 nan 8.280 nan 0.000 0.505 108 R N 0.228 121.018 120.500 0.482 0.000 2.080 108 R HA -0.236 4.104 4.340 0.000 0.000 0.236 108 R C 1.984 178.452 176.300 0.280 0.000 1.137 108 R CA 2.331 58.674 56.100 0.406 0.000 0.943 108 R CB -0.799 29.662 30.300 0.268 0.000 0.846 108 R HN 0.420 nan 8.270 nan 0.000 0.431 109 D N 0.128 120.627 120.400 0.166 0.000 2.117 109 D HA -0.135 4.505 4.640 0.000 0.000 0.197 109 D C 2.086 178.395 176.300 0.015 0.000 0.987 109 D CA 1.165 55.216 54.000 0.086 0.000 0.829 109 D CB -0.050 40.781 40.800 0.051 0.000 0.961 109 D HN 0.294 nan 8.370 nan 0.000 0.460 110 L N -1.089 120.111 121.223 -0.039 0.000 2.056 110 L HA -0.158 4.182 4.340 0.000 0.000 0.207 110 L C 1.957 178.625 176.870 -0.337 0.000 1.078 110 L CA 0.988 55.710 54.840 -0.197 0.000 0.749 110 L CB -0.337 41.570 42.059 -0.255 0.000 0.901 110 L HN 0.164 nan 8.230 nan 0.000 0.433 111 Y N -2.468 117.661 120.300 -0.284 0.000 2.479 111 Y HA 0.021 4.571 4.550 0.000 0.000 0.283 111 Y C 1.820 177.375 175.900 -0.575 0.000 1.109 111 Y CA 0.639 58.440 58.100 -0.499 0.000 1.239 111 Y CB 0.348 38.333 38.460 -0.790 0.000 1.108 111 Y HN -0.027 nan 8.280 nan 0.000 0.548 112 F N -0.740 119.163 119.950 -0.080 0.000 2.694 112 F HA 0.152 4.679 4.527 0.000 0.000 0.292 112 F C 0.559 176.313 175.800 -0.076 0.000 1.121 112 F CA -0.015 57.918 58.000 -0.112 0.000 1.352 112 F CB 0.139 39.071 39.000 -0.113 0.000 1.107 112 F HN -0.188 nan 8.300 nan 0.000 0.597 113 E N 0.724 120.985 120.200 0.103 0.000 2.360 113 E HA -0.113 4.238 4.350 0.000 0.000 0.238 113 E C 0.527 177.163 176.600 0.061 0.000 1.186 113 E CA 0.336 56.761 56.400 0.041 0.000 0.719 113 E CB -1.586 28.109 29.700 -0.007 0.000 1.236 113 E HN 0.636 nan 8.360 nan 0.000 0.386 114 G N -1.702 107.152 108.800 0.091 0.000 2.356 114 G HA2 0.482 4.443 3.960 0.000 0.000 0.266 114 G HA3 0.482 4.443 3.960 0.000 0.000 0.266 114 G C 0.252 175.194 174.900 0.069 0.000 1.312 114 G CA 0.021 45.163 45.100 0.070 0.000 0.922 114 G HN 1.025 nan 8.290 nan 0.000 0.480 115 G N -2.222 106.607 108.800 0.048 0.000 2.697 115 G HA2 0.293 4.253 3.960 0.000 0.000 0.240 115 G HA3 0.293 4.253 3.960 0.000 0.000 0.240 115 G C -0.246 174.670 174.900 0.026 0.000 1.346 115 G CA 0.619 45.730 45.100 0.019 0.000 0.887 115 G HN 1.894 nan 8.290 nan 0.000 0.569 116 V N 0.189 120.114 119.914 0.018 0.000 2.876 116 V HA 0.823 4.943 4.120 0.000 0.000 0.312 116 V C 0.400 176.538 176.094 0.074 0.000 1.085 116 V CA 0.146 62.492 62.300 0.077 0.000 0.945 116 V CB 1.940 33.821 31.823 0.096 0.000 1.017 116 V HN 1.867 nan 8.190 nan 0.000 0.428 117 S N 1.888 117.683 115.700 0.158 0.000 2.599 117 S HA 0.929 5.399 4.470 0.000 0.000 0.294 117 S C -0.765 173.917 174.600 0.135 0.000 1.094 117 S CA -0.688 57.593 58.200 0.136 0.000 0.931 117 S CB 2.169 65.480 63.200 0.185 0.000 1.093 117 S HN 0.692 nan 8.310 nan 0.000 0.488 118 S N 0.229 115.908 115.700 -0.034 0.000 2.535 118 S HA 0.637 5.108 4.470 0.000 0.000 0.272 118 S C -1.507 172.809 174.600 -0.473 0.000 1.149 118 S CA -0.702 57.309 58.200 -0.316 0.000 0.888 118 S CB 1.695 64.729 63.200 -0.277 0.000 1.110 118 S HN 0.802 nan 8.310 nan 0.000 0.463 119 V N 3.107 122.604 119.914 -0.695 0.000 2.531 119 V HA 0.546 4.666 4.120 0.000 0.000 0.301 119 V C -1.708 173.961 176.094 -0.707 0.000 1.034 119 V CA -0.602 61.376 62.300 -0.538 0.000 0.865 119 V CB 1.155 32.800 31.823 -0.297 0.000 0.995 119 V HN 0.902 nan 8.190 nan 0.000 0.424 120 Y N 4.670 124.965 120.300 -0.009 0.000 2.376 120 Y HA 0.745 5.295 4.550 0.000 0.000 0.340 120 Y C -0.089 175.914 175.900 0.172 0.000 0.965 120 Y CA -0.813 57.328 58.100 0.069 0.000 1.078 120 Y CB 1.770 40.306 38.460 0.127 0.000 1.193 120 Y HN 0.401 nan 8.280 nan 0.000 0.452 121 L N 2.780 124.177 121.223 0.290 0.000 2.319 121 L HA 0.644 4.984 4.340 0.000 0.000 0.267 121 L C -1.147 175.967 176.870 0.406 0.000 1.011 121 L CA -0.937 54.029 54.840 0.211 0.000 0.818 121 L CB 2.073 44.131 42.059 -0.001 0.000 1.316 121 L HN 0.846 nan 8.230 nan 0.000 0.432 122 W N -0.214 121.152 121.300 0.109 0.000 3.213 122 W HA 0.472 5.132 4.660 0.000 0.000 0.318 122 W C -1.327 175.264 176.519 0.120 0.000 1.248 122 W CA -0.814 56.589 57.345 0.097 0.000 1.187 122 W CB 0.522 30.043 29.460 0.103 0.000 1.403 122 W HN 0.234 nan 8.180 nan 0.000 0.556 123 D N 2.501 123.051 120.400 0.251 0.000 2.414 123 D HA 0.325 4.965 4.640 0.000 0.000 0.242 123 D C -0.066 176.316 176.300 0.136 0.000 1.129 123 D CA 0.404 54.488 54.000 0.141 0.000 0.885 123 D CB 1.364 42.237 40.800 0.121 0.000 1.198 123 D HN 0.381 nan 8.370 nan 0.000 0.437 124 L N 1.105 122.357 121.223 0.048 0.000 2.256 124 L HA 0.161 4.501 4.340 0.000 0.000 0.261 124 L C 1.376 178.236 176.870 -0.017 0.000 1.022 124 L CA -0.918 53.940 54.840 0.029 0.000 0.828 124 L CB 1.423 43.459 42.059 -0.038 0.000 1.374 124 L HN 0.217 nan 8.230 nan 0.000 0.436 125 D N -0.583 119.781 120.400 -0.060 0.000 2.103 125 D HA -0.190 4.450 4.640 0.000 0.000 0.190 125 D C 1.191 177.272 176.300 -0.366 0.000 0.997 125 D CA 1.825 55.684 54.000 -0.234 0.000 0.833 125 D CB 0.216 40.846 40.800 -0.282 0.000 0.961 125 D HN 0.370 nan 8.370 nan 0.000 0.447 126 H N -1.413 117.650 119.070 -0.013 0.000 2.472 126 H HA 0.515 5.071 4.556 0.000 0.000 0.287 126 H C 0.881 176.180 175.328 -0.049 0.000 1.112 126 H CA 0.410 56.444 56.048 -0.023 0.000 1.021 126 H CB 0.724 30.467 29.762 -0.031 0.000 1.635 126 H HN 0.215 nan 8.280 nan 0.000 0.559 127 G N 0.737 109.546 108.800 0.015 0.000 2.579 127 G HA2 0.192 4.152 3.960 0.000 0.000 0.080 127 G HA3 0.192 4.152 3.960 0.000 0.000 0.080 127 G C -1.602 173.313 174.900 0.026 0.000 1.040 127 G CA -0.222 44.860 45.100 -0.031 0.000 1.118 127 G HN 0.209 nan 8.290 nan 0.000 0.485 128 F N -1.256 118.557 119.950 -0.229 0.000 2.741 128 F HA 0.922 5.449 4.527 0.000 0.000 0.311 128 F C -0.363 175.165 175.800 -0.453 0.000 1.149 128 F CA -0.815 56.998 58.000 -0.313 0.000 0.930 128 F CB 1.062 39.898 39.000 -0.274 0.000 1.312 128 F HN 1.400 nan 8.300 nan 0.000 0.450 129 A N 0.299 122.762 122.820 -0.596 0.000 2.437 129 A HA 1.060 5.380 4.320 0.000 0.000 0.292 129 A C -0.483 176.532 177.584 -0.949 0.000 1.173 129 A CA -0.627 50.842 52.037 -0.945 0.000 0.785 129 A CB 1.361 19.539 19.000 -1.370 0.000 1.351 129 A HN 2.122 nan 8.150 nan 0.000 0.431 130 G N -1.810 106.509 108.800 -0.802 0.000 2.576 130 G HA2 0.603 4.563 3.960 0.000 0.000 0.290 130 G HA3 0.603 4.563 3.960 0.000 0.000 0.290 130 G C -1.953 172.848 174.900 -0.165 0.000 1.442 130 G CA 0.119 44.996 45.100 -0.372 0.000 0.792 130 G HN 1.689 nan 8.290 nan 0.000 0.491 131 V N 0.179 120.108 119.914 0.024 0.000 2.604 131 V HA 0.781 4.901 4.120 0.000 0.000 0.305 131 V C -1.128 174.910 176.094 -0.094 0.000 1.043 131 V CA -0.901 61.367 62.300 -0.054 0.000 0.888 131 V CB 1.520 33.285 31.823 -0.096 0.000 0.995 131 V HN 0.608 nan 8.190 nan 0.000 0.429 132 I N 7.254 127.730 120.570 -0.156 0.000 2.355 132 I HA 0.488 4.658 4.170 0.000 0.000 0.288 132 I C -0.371 175.697 176.117 -0.082 0.000 0.999 132 I CA 0.065 61.189 61.300 -0.293 0.000 1.163 132 I CB 1.538 39.126 38.000 -0.686 0.000 1.316 132 I HN 0.421 nan 8.210 nan 0.000 0.454 133 L N 7.280 128.469 121.223 -0.057 0.000 2.329 133 L HA 0.676 5.016 4.340 0.000 0.000 0.279 133 L C -0.635 176.258 176.870 0.039 0.000 1.014 133 L CA -0.561 54.302 54.840 0.039 0.000 0.814 133 L CB 1.568 43.682 42.059 0.092 0.000 1.257 133 L HN 0.431 nan 8.230 nan 0.000 0.424 134 I N 2.877 123.486 120.570 0.065 0.000 2.569 134 I HA 0.384 4.554 4.170 0.000 0.000 0.290 134 I C -0.712 175.410 176.117 0.008 0.000 1.088 134 I CA -0.649 60.631 61.300 -0.033 0.000 1.047 134 I CB 2.382 40.264 38.000 -0.197 0.000 1.237 134 I HN 0.408 nan 8.210 nan 0.000 0.421 135 K N 5.457 125.840 120.400 -0.029 0.000 2.463 135 K HA 0.594 4.914 4.320 0.000 0.000 0.255 135 K C -1.259 175.351 176.600 0.016 0.000 0.942 135 K CA -0.655 55.668 56.287 0.059 0.000 0.814 135 K CB 1.381 33.920 32.500 0.066 0.000 1.122 135 K HN 0.398 nan 8.250 nan 0.000 0.425 136 K N 2.749 123.214 120.400 0.108 0.000 2.541 136 K HA 0.708 5.028 4.320 0.000 0.000 0.250 136 K C -1.645 175.067 176.600 0.187 0.000 0.950 136 K CA -0.481 55.872 56.287 0.109 0.000 0.805 136 K CB 1.763 34.322 32.500 0.098 0.000 1.166 136 K HN 0.596 nan 8.250 nan 0.000 0.430 137 A N 2.859 125.759 122.820 0.134 0.000 2.310 137 A HA 0.695 5.015 4.320 0.000 0.000 0.299 137 A C 0.306 177.965 177.584 0.124 0.000 1.147 137 A CA -0.195 51.922 52.037 0.133 0.000 0.818 137 A CB 0.738 19.791 19.000 0.089 0.000 1.096 137 A HN 0.827 nan 8.150 nan 0.000 0.495 138 G N 0.462 109.341 108.800 0.133 0.000 2.569 138 G HA2 0.366 4.326 3.960 0.000 0.000 0.249 138 G HA3 0.366 4.326 3.960 0.000 0.000 0.249 138 G C 0.232 175.180 174.900 0.079 0.000 1.216 138 G CA 0.299 45.466 45.100 0.111 0.000 0.845 138 G HN 0.806 nan 8.290 nan 0.000 0.568 139 D N -1.208 119.229 120.400 0.062 0.000 2.363 139 D HA 0.151 4.791 4.640 0.000 0.000 0.226 139 D C 1.661 177.986 176.300 0.042 0.000 1.020 139 D CA 0.633 54.660 54.000 0.046 0.000 0.892 139 D CB -0.150 40.671 40.800 0.035 0.000 0.900 139 D HN 1.023 nan 8.370 nan 0.000 0.531 140 G N -0.451 108.380 108.800 0.051 0.000 2.159 140 G HA2 -0.296 3.664 3.960 0.000 0.000 0.256 140 G HA3 -0.296 3.664 3.960 0.000 0.000 0.256 140 G C 0.401 175.325 174.900 0.039 0.000 0.977 140 G CA 0.213 45.341 45.100 0.047 0.000 0.652 140 G HN 0.431 nan 8.290 nan 0.000 0.531 141 S N 0.300 116.021 115.700 0.035 0.000 2.559 141 S HA 0.346 4.816 4.470 0.000 0.000 0.282 141 S C 1.290 175.906 174.600 0.026 0.000 1.336 141 S CA 0.803 59.018 58.200 0.026 0.000 1.037 141 S CB 0.470 63.682 63.200 0.020 0.000 0.853 141 S HN 0.623 nan 8.310 nan 0.000 0.523 142 K N 0.913 121.325 120.400 0.020 0.000 3.020 142 K HA -0.242 4.078 4.320 0.000 0.000 0.266 142 K C -0.115 176.501 176.600 0.026 0.000 1.067 142 K CA 0.989 57.288 56.287 0.019 0.000 0.780 142 K CB -1.496 31.013 32.500 0.015 0.000 1.220 142 K HN 0.766 nan 8.250 nan 0.000 0.483 143 K N -1.352 119.066 120.400 0.029 0.000 3.209 143 K HA -0.204 4.116 4.320 0.000 0.000 0.289 143 K C -0.186 176.441 176.600 0.045 0.000 1.191 143 K CA 1.350 57.657 56.287 0.034 0.000 0.851 143 K CB -1.049 31.468 32.500 0.029 0.000 1.242 143 K HN 0.287 nan 8.250 nan 0.000 0.480 144 I N 1.544 122.145 120.570 0.051 0.000 2.339 144 I HA 0.202 4.372 4.170 0.000 0.000 0.290 144 I C 0.269 176.433 176.117 0.079 0.000 0.994 144 I CA -0.571 60.771 61.300 0.070 0.000 1.191 144 I CB 1.444 39.489 38.000 0.076 0.000 1.343 144 I HN -0.060 nan 8.210 nan 0.000 0.458 145 K N 4.078 124.532 120.400 0.089 0.000 2.258 145 K HA 0.621 4.941 4.320 0.000 0.000 0.284 145 K C 0.229 176.913 176.600 0.139 0.000 1.051 145 K CA -0.106 56.239 56.287 0.098 0.000 0.923 145 K CB 1.555 34.104 32.500 0.081 0.000 1.046 145 K HN 0.858 nan 8.250 nan 0.000 0.474 146 G N 0.652 109.543 108.800 0.151 0.000 2.571 146 G HA2 0.582 4.542 3.960 0.000 0.000 0.304 146 G HA3 0.582 4.542 3.960 0.000 0.000 0.304 146 G C -1.533 173.507 174.900 0.233 0.000 1.314 146 G CA -0.478 44.745 45.100 0.204 0.000 0.975 146 G HN 0.669 nan 8.290 nan 0.000 0.485 147 C N 2.233 121.725 119.300 0.321 0.000 2.782 147 C HA 0.816 5.276 4.460 0.000 0.000 0.328 147 C C -1.804 173.463 174.990 0.461 0.000 1.145 147 C CA -0.815 58.423 59.018 0.368 0.000 1.358 147 C CB 1.140 29.078 27.740 0.330 0.000 1.841 147 C HN 0.805 nan 8.230 nan 0.000 0.477 148 W N 5.312 126.741 121.300 0.215 0.000 2.538 148 W HA 0.564 5.224 4.660 0.000 0.000 0.322 148 W C -1.582 175.029 176.519 0.154 0.000 1.028 148 W CA -0.378 57.070 57.345 0.171 0.000 1.228 148 W CB 1.493 31.076 29.460 0.205 0.000 1.356 148 W HN 0.781 nan 8.180 nan 0.000 0.452 149 D N 3.312 123.802 120.400 0.149 0.000 2.308 149 D HA 0.310 4.950 4.640 0.000 0.000 0.242 149 D C -0.673 175.638 176.300 0.018 0.000 1.059 149 D CA -0.219 53.891 54.000 0.184 0.000 0.830 149 D CB 1.985 42.888 40.800 0.172 0.000 1.161 149 D HN -0.032 nan 8.370 nan 0.000 0.494 150 S N 1.618 117.452 115.700 0.224 0.000 2.442 150 S HA 0.519 4.990 4.470 0.000 0.000 0.297 150 S C -0.263 174.320 174.600 -0.028 0.000 1.131 150 S CA -0.620 57.641 58.200 0.102 0.000 1.092 150 S CB 0.431 63.861 63.200 0.382 0.000 0.998 150 S HN 0.340 nan 8.310 nan 0.000 0.478 151 I N 4.635 125.093 120.570 -0.186 0.000 2.466 151 I HA 0.269 4.439 4.170 0.000 0.000 0.279 151 I C -0.622 175.350 176.117 -0.242 0.000 1.033 151 I CA -0.455 60.779 61.300 -0.110 0.000 1.123 151 I CB 0.779 38.779 38.000 0.001 0.000 1.237 151 I HN 0.515 nan 8.210 nan 0.000 0.460 152 H N 5.848 124.904 119.070 -0.023 0.000 2.581 152 H HA 0.419 4.975 4.556 0.000 0.000 0.308 152 H C -0.659 174.610 175.328 -0.099 0.000 1.040 152 H CA -0.504 55.507 56.048 -0.060 0.000 1.231 152 H CB 2.138 31.835 29.762 -0.108 0.000 1.396 152 H HN 0.182 nan 8.280 nan 0.000 0.467 153 V N 4.749 124.675 119.914 0.021 0.000 2.370 153 V HA 0.187 4.307 4.120 0.000 0.000 0.283 153 V C 0.158 176.226 176.094 -0.043 0.000 1.023 153 V CA -0.699 61.570 62.300 -0.051 0.000 0.857 153 V CB 2.022 33.824 31.823 -0.035 0.000 0.985 153 V HN 0.414 nan 8.190 nan 0.000 0.443 154 V N 4.798 124.647 119.914 -0.109 0.000 2.604 154 V HA 0.597 4.717 4.120 0.000 0.000 0.305 154 V C -0.412 175.549 176.094 -0.222 0.000 1.043 154 V CA -0.330 61.903 62.300 -0.113 0.000 0.888 154 V CB 1.936 33.717 31.823 -0.071 0.000 0.995 154 V HN 1.029 nan 8.190 nan 0.000 0.429 155 E N 4.722 124.805 120.200 -0.195 0.000 2.158 155 E HA 0.615 4.965 4.350 0.000 0.000 0.271 155 E C -1.843 174.533 176.600 -0.374 0.000 0.911 155 E CA -0.564 55.667 56.400 -0.281 0.000 0.767 155 E CB 2.044 31.657 29.700 -0.145 0.000 1.120 155 E HN 0.536 nan 8.360 nan 0.000 0.405 156 V N 5.112 124.642 119.914 -0.640 0.000 2.378 156 V HA 0.224 4.344 4.120 0.000 0.000 0.288 156 V C -0.642 175.084 176.094 -0.613 0.000 1.016 156 V CA -0.707 61.087 62.300 -0.844 0.000 0.840 156 V CB 1.510 32.430 31.823 -1.504 0.000 0.994 156 V HN 0.715 nan 8.190 nan 0.000 0.431 157 Q N 3.968 123.529 119.800 -0.399 0.000 2.398 157 Q HA 0.446 4.787 4.340 0.000 0.000 0.251 157 Q C -0.316 175.590 176.000 -0.157 0.000 0.999 157 Q CA -0.309 55.376 55.803 -0.196 0.000 0.874 157 Q CB 1.947 30.632 28.738 -0.087 0.000 1.215 157 Q HN 0.700 nan 8.270 nan 0.000 0.470 164 T N -2.264 112.306 114.554 0.027 0.000 2.865 164 T HA 0.913 5.263 4.350 0.000 0.000 0.294 164 T C -0.482 174.249 174.700 0.052 0.000 1.119 164 T CA -0.047 62.081 62.100 0.047 0.000 1.007 164 T CB 1.815 70.713 68.868 0.051 0.000 1.225 164 T HN 1.884 nan 8.240 nan 0.000 0.515 165 A N 0.609 123.472 122.820 0.072 0.000 2.556 165 A HA 0.737 5.057 4.320 0.000 0.000 0.294 165 A C -1.467 176.073 177.584 -0.073 0.000 1.091 165 A CA -0.829 51.179 52.037 -0.047 0.000 0.704 165 A CB 1.212 20.128 19.000 -0.141 0.000 1.300 165 A HN 1.156 nan 8.150 nan 0.000 0.406 166 H N -0.096 118.812 119.070 -0.269 0.000 2.467 166 H HA 0.653 5.209 4.556 0.000 0.000 0.326 166 H C -1.799 173.306 175.328 -0.372 0.000 1.094 166 H CA 0.003 55.941 56.048 -0.182 0.000 1.253 166 H CB 0.532 30.226 29.762 -0.113 0.000 1.439 166 H HN 0.491 nan 8.280 nan 0.000 0.479 167 Y N 3.267 123.279 120.300 -0.480 0.000 2.364 167 Y HA 0.304 4.854 4.550 0.000 0.000 0.340 167 Y C 0.027 175.680 175.900 -0.412 0.000 0.975 167 Y CA -0.857 57.035 58.100 -0.346 0.000 1.089 167 Y CB 1.532 39.865 38.460 -0.212 0.000 1.192 167 Y HN 0.493 nan 8.280 nan 0.000 0.454 168 K N 3.739 124.072 120.400 -0.110 0.000 2.413 168 K HA 0.612 4.932 4.320 0.000 0.000 0.257 168 K C -2.047 174.541 176.600 -0.021 0.000 0.946 168 K CA -0.872 55.380 56.287 -0.059 0.000 0.823 168 K CB 1.131 33.629 32.500 -0.004 0.000 1.109 168 K HN 0.633 nan 8.250 nan 0.000 0.427 169 L N 3.512 124.734 121.223 -0.001 0.000 2.349 169 L HA 0.480 4.820 4.340 0.000 0.000 0.278 169 L C -1.316 175.577 176.870 0.038 0.000 0.996 169 L CA 0.165 55.015 54.840 0.017 0.000 0.825 169 L CB 2.012 44.082 42.059 0.017 0.000 1.243 169 L HN 0.569 nan 8.230 nan 0.000 0.412 170 T N 3.391 117.972 114.554 0.045 0.000 2.788 170 T HA 0.566 4.916 4.350 0.000 0.000 0.296 170 T C -0.485 174.245 174.700 0.050 0.000 1.009 170 T CA -0.403 61.727 62.100 0.049 0.000 0.949 170 T CB 0.868 69.767 68.868 0.052 0.000 0.946 170 T HN 0.626 nan 8.240 nan 0.000 0.453 171 S N 2.535 118.262 115.700 0.046 0.000 2.473 171 S HA 0.643 5.113 4.470 0.000 0.000 0.307 171 S C -0.067 174.483 174.600 -0.083 0.000 1.094 171 S CA -0.778 57.411 58.200 -0.018 0.000 1.070 171 S CB 1.538 64.811 63.200 0.121 0.000 1.019 171 S HN 0.621 nan 8.310 nan 0.000 0.480 172 T N 2.541 117.004 114.554 -0.152 0.000 2.807 172 T HA 0.549 4.899 4.350 0.000 0.000 0.279 172 T C -0.595 173.975 174.700 -0.218 0.000 0.993 172 T CA -0.463 61.556 62.100 -0.135 0.000 0.970 172 T CB 1.195 70.019 68.868 -0.072 0.000 0.950 172 T HN 0.343 nan 8.240 nan 0.000 0.441 173 V N 4.842 124.607 119.914 -0.249 0.000 2.495 173 V HA 0.511 4.631 4.120 0.000 0.000 0.298 173 V C -0.219 175.612 176.094 -0.439 0.000 1.031 173 V CA -0.790 61.270 62.300 -0.400 0.000 0.871 173 V CB 1.641 33.137 31.823 -0.545 0.000 0.988 173 V HN 0.850 nan 8.190 nan 0.000 0.432 174 M N 5.624 124.952 119.600 -0.453 0.000 2.336 174 M HA 0.642 5.122 4.480 0.000 0.000 0.342 174 M C -1.212 174.654 176.300 -0.725 0.000 1.128 174 M CA -0.701 54.290 55.300 -0.515 0.000 1.016 174 M CB 1.982 34.488 32.600 -0.158 0.000 1.665 174 M HN 0.467 nan 8.290 nan 0.000 0.445 175 L N 3.452 124.107 121.223 -0.947 0.000 2.439 175 L HA 0.618 4.958 4.340 0.000 0.000 0.270 175 L C -2.388 174.091 176.870 -0.651 0.000 0.972 175 L CA 0.033 54.446 54.840 -0.711 0.000 0.836 175 L CB 1.423 42.987 42.059 -0.824 0.000 1.255 175 L HN 0.686 nan 8.230 nan 0.000 0.404 176 W N 6.457 127.786 121.300 0.048 0.000 2.538 176 W HA 0.750 5.411 4.660 0.000 0.000 0.322 176 W C -1.253 175.340 176.519 0.122 0.000 1.028 176 W CA -0.543 56.862 57.345 0.100 0.000 1.228 176 W CB 1.525 31.027 29.460 0.071 0.000 1.356 176 W HN 0.266 nan 8.180 nan 0.000 0.452 177 L N 4.758 126.185 121.223 0.340 0.000 2.410 177 L HA 0.578 4.918 4.340 0.000 0.000 0.270 177 L C -0.444 176.564 176.870 0.228 0.000 0.983 177 L CA -1.001 54.001 54.840 0.270 0.000 0.822 177 L CB 1.758 43.988 42.059 0.286 0.000 1.285 177 L HN 0.398 nan 8.230 nan 0.000 0.409 178 Q N 1.675 121.583 119.800 0.180 0.000 2.309 178 Q HA 0.670 5.010 4.340 0.000 0.000 0.273 178 Q C -1.330 174.733 176.000 0.105 0.000 1.040 178 Q CA -0.681 55.204 55.803 0.136 0.000 0.834 178 Q CB 3.053 31.864 28.738 0.122 0.000 1.345 178 Q HN 0.497 nan 8.270 nan 0.000 0.414 179 T N 0.857 115.463 114.554 0.086 0.000 2.894 179 T HA 0.469 4.819 4.350 0.000 0.000 0.309 179 T C -1.223 173.509 174.700 0.054 0.000 1.208 179 T CA -0.411 61.729 62.100 0.067 0.000 1.016 179 T CB 1.126 70.034 68.868 0.066 0.000 1.192 179 T HN 0.580 nan 8.240 nan 0.000 0.491 180 N N 2.397 121.123 118.700 0.043 0.000 2.541 180 N HA 0.272 5.012 4.740 0.000 0.000 0.297 180 N C -0.629 174.899 175.510 0.029 0.000 1.503 180 N CA -0.316 52.754 53.050 0.034 0.000 0.919 180 N CB 0.634 39.139 38.487 0.029 0.000 1.305 180 N HN 0.506 nan 8.380 nan 0.000 0.501 181 K N -0.205 120.213 120.400 0.031 0.000 2.319 181 K HA 0.066 4.386 4.320 0.000 0.000 0.265 181 K C 1.323 177.937 176.600 0.023 0.000 1.000 181 K CA 0.095 56.398 56.287 0.026 0.000 0.943 181 K CB 0.619 33.135 32.500 0.027 0.000 0.950 181 K HN 0.167 nan 8.250 nan 0.000 0.485 182 T N -1.070 113.496 114.554 0.019 0.000 3.139 182 T HA -0.074 4.276 4.350 0.000 0.000 0.267 182 T C 1.690 176.400 174.700 0.017 0.000 1.164 182 T CA 0.558 62.669 62.100 0.017 0.000 1.075 182 T CB -0.505 68.371 68.868 0.014 0.000 0.904 182 T HN 0.687 nan 8.240 nan 0.000 0.540 183 G N 1.449 110.261 108.800 0.020 0.000 2.900 183 G HA2 -0.130 3.830 3.960 0.000 0.000 0.212 183 G HA3 -0.130 3.830 3.960 0.000 0.000 0.212 183 G C 1.121 176.032 174.900 0.019 0.000 1.359 183 G CA 2.302 47.414 45.100 0.020 0.000 0.800 183 G HN 1.137 nan 8.290 nan 0.000 0.680 184 S N -3.594 112.119 115.700 0.022 0.000 1.226 184 S HA -0.047 4.423 4.470 0.000 0.000 0.253 184 S C 2.025 176.641 174.600 0.027 0.000 0.581 184 S CA 1.596 59.812 58.200 0.027 0.000 0.983 184 S CB -1.643 61.574 63.200 0.030 0.000 0.923 184 S HN 2.585 nan 8.310 nan 0.000 0.488 185 G N 1.646 110.460 108.800 0.023 0.000 2.582 185 G HA2 -0.310 3.650 3.960 0.000 0.000 0.300 185 G HA3 -0.310 3.650 3.960 0.000 0.000 0.300 185 G C -0.027 174.890 174.900 0.028 0.000 1.300 185 G CA 0.651 45.764 45.100 0.023 0.000 0.959 185 G HN 1.676 nan 8.290 nan 0.000 0.548 186 T N 1.088 115.658 114.554 0.027 0.000 2.834 186 T HA 0.450 4.800 4.350 0.000 0.000 0.298 186 T C 0.414 175.138 174.700 0.039 0.000 0.966 186 T CA 0.947 63.067 62.100 0.033 0.000 1.141 186 T CB 0.734 69.619 68.868 0.029 0.000 0.905 186 T HN 0.621 nan 8.240 nan 0.000 0.535 187 M N 4.417 124.047 119.600 0.050 0.000 2.204 187 M HA 0.397 4.878 4.480 0.000 0.000 0.293 187 M C -1.349 174.999 176.300 0.079 0.000 0.994 187 M CA -0.693 54.644 55.300 0.060 0.000 0.925 187 M CB 1.162 33.800 32.600 0.064 0.000 1.577 187 M HN 0.401 nan 8.290 nan 0.000 0.439 188 N N 5.071 123.819 118.700 0.080 0.000 2.399 188 N HA 0.474 5.214 4.740 0.000 0.000 0.284 188 N C -2.337 173.236 175.510 0.104 0.000 1.025 188 N CA -0.402 52.713 53.050 0.108 0.000 0.885 188 N CB 1.992 40.542 38.487 0.105 0.000 1.339 188 N HN 0.719 nan 8.380 nan 0.000 0.487 189 L N 3.335 124.642 121.223 0.140 0.000 2.345 189 L HA 0.833 5.173 4.340 0.000 0.000 0.274 189 L C -0.190 176.783 176.870 0.171 0.000 0.999 189 L CA -0.191 54.708 54.840 0.097 0.000 0.849 189 L CB 1.022 43.158 42.059 0.130 0.000 1.220 189 L HN 0.653 nan 8.230 nan 0.000 0.422 190 G N 1.644 110.488 108.800 0.073 0.000 2.645 190 G HA2 0.779 4.739 3.960 0.000 0.000 0.292 190 G HA3 0.779 4.739 3.960 0.000 0.000 0.292 190 G C -0.663 174.086 174.900 -0.252 0.000 1.415 190 G CA -0.027 45.095 45.100 0.037 0.000 0.785 190 G HN 1.143 nan 8.290 nan 0.000 0.483 191 G N -1.089 107.246 108.800 -0.775 0.000 2.260 191 G HA2 0.620 4.580 3.960 0.000 0.000 0.250 191 G HA3 0.620 4.580 3.960 0.000 0.000 0.250 191 G C -0.346 174.176 174.900 -0.629 0.000 1.340 191 G CA 0.742 45.484 45.100 -0.598 0.000 1.056 191 G HN 2.416 nan 8.290 nan 0.000 0.471 192 S N -1.367 114.142 115.700 -0.318 0.000 2.588 192 S HA 0.809 5.279 4.470 0.000 0.000 0.269 192 S C -1.246 173.260 174.600 -0.156 0.000 1.157 192 S CA -0.847 57.196 58.200 -0.261 0.000 0.824 192 S CB 1.879 64.955 63.200 -0.207 0.000 1.126 192 S HN 1.162 nan 8.310 nan 0.000 0.464 193 L N 0.998 122.131 121.223 -0.150 0.000 2.370 193 L HA 0.746 5.086 4.340 0.000 0.000 0.266 193 L C -0.661 176.155 176.870 -0.091 0.000 1.002 193 L CA -0.587 54.192 54.840 -0.101 0.000 0.818 193 L CB 2.591 44.599 42.059 -0.085 0.000 1.325 193 L HN 0.822 nan 8.230 nan 0.000 0.418 194 T N 2.313 116.834 114.554 -0.056 0.000 2.861 194 T HA 0.659 5.009 4.350 0.000 0.000 0.287 194 T C -0.617 174.073 174.700 -0.017 0.000 1.003 194 T CA -0.799 61.278 62.100 -0.038 0.000 0.977 194 T CB 1.812 70.667 68.868 -0.021 0.000 0.996 194 T HN 0.376 nan 8.240 nan 0.000 0.448 195 R N 1.665 122.163 120.500 -0.003 0.000 2.836 195 R HA 0.599 4.939 4.340 0.000 0.000 0.269 195 R C -1.078 175.238 176.300 0.027 0.000 1.010 195 R CA -0.899 55.209 56.100 0.014 0.000 0.930 195 R CB 2.314 32.626 30.300 0.021 0.000 1.218 195 R HN 0.648 nan 8.270 nan 0.000 0.473 196 Q N 1.178 120.996 119.800 0.029 0.000 2.345 196 Q HA 0.613 4.953 4.340 0.000 0.000 0.275 196 Q C -1.479 174.539 176.000 0.030 0.000 1.063 196 Q CA -0.470 55.353 55.803 0.033 0.000 0.819 196 Q CB 2.595 31.352 28.738 0.032 0.000 1.356 196 Q HN 0.545 nan 8.270 nan 0.000 0.418 197 M N 1.786 121.402 119.600 0.027 0.000 2.501 197 M HA 0.476 4.956 4.480 0.000 0.000 0.293 197 M C -1.487 174.816 176.300 0.004 0.000 1.192 197 M CA -0.287 55.023 55.300 0.017 0.000 0.886 197 M CB 2.790 35.397 32.600 0.011 0.000 1.710 197 M HN 0.566 nan 8.290 nan 0.000 0.457 198 E N 1.504 121.705 120.200 0.001 0.000 2.343 198 E HA 0.724 5.074 4.350 0.000 0.000 0.270 198 E C -1.599 174.965 176.600 -0.060 0.000 0.895 198 E CA -0.972 55.399 56.400 -0.048 0.000 0.767 198 E CB 2.950 32.685 29.700 0.057 0.000 1.248 198 E HN 0.396 nan 8.360 nan 0.000 0.440 199 K N 1.234 121.518 120.400 -0.193 0.000 2.610 199 K HA 0.172 4.492 4.320 0.000 0.000 0.267 199 K C -2.103 174.474 176.600 -0.039 0.000 0.943 199 K CA -0.483 55.769 56.287 -0.057 0.000 0.862 199 K CB 1.233 33.716 32.500 -0.028 0.000 1.376 199 K HN 0.328 nan 8.250 nan 0.000 0.412 200 D N 2.701 123.172 120.400 0.119 0.000 2.177 200 D HA 0.275 4.916 4.640 0.000 0.000 0.247 200 D C -0.763 175.628 176.300 0.152 0.000 1.063 200 D CA -0.128 53.984 54.000 0.186 0.000 0.867 200 D CB 1.964 42.876 40.800 0.186 0.000 1.168 200 D HN 0.472 nan 8.370 nan 0.000 0.445 201 E N 0.149 120.478 120.200 0.215 0.000 2.383 201 E HA 0.273 4.623 4.350 0.000 0.000 0.275 201 E C -1.058 175.626 176.600 0.140 0.000 0.918 201 E CA -0.649 55.836 56.400 0.141 0.000 0.764 201 E CB 1.732 31.471 29.700 0.066 0.000 1.252 201 E HN 0.138 nan 8.360 nan 0.000 0.449 202 T N 1.135 115.731 114.554 0.070 0.000 2.919 202 T HA 0.260 4.610 4.350 0.000 0.000 0.302 202 T C -0.428 174.290 174.700 0.031 0.000 1.031 202 T CA -0.368 61.759 62.100 0.045 0.000 1.127 202 T CB 0.639 69.519 68.868 0.020 0.000 0.952 202 T HN 0.168 nan 8.240 nan 0.000 0.540 203 V N 3.442 123.355 119.914 -0.001 0.000 2.417 203 V HA 0.754 4.875 4.120 0.000 0.000 0.291 203 V C 0.128 176.187 176.094 -0.057 0.000 1.024 203 V CA -0.534 61.723 62.300 -0.072 0.000 0.861 203 V CB 1.181 32.899 31.823 -0.175 0.000 0.985 203 V HN 1.166 nan 8.190 nan 0.000 0.436 204 S N 1.802 117.468 115.700 -0.056 0.000 2.661 204 S HA 0.367 4.837 4.470 0.000 0.000 0.268 204 S C 0.121 174.704 174.600 -0.029 0.000 1.162 204 S CA -0.633 57.547 58.200 -0.033 0.000 0.817 204 S CB 1.540 64.729 63.200 -0.019 0.000 1.141 204 S HN 0.405 nan 8.310 nan 0.000 0.477 205 D N 1.952 122.341 120.400 -0.018 0.000 2.106 205 D HA -0.094 4.546 4.640 0.000 0.000 0.191 205 D C 2.180 178.471 176.300 -0.014 0.000 0.997 205 D CA 2.411 56.403 54.000 -0.013 0.000 0.834 205 D CB -0.599 40.197 40.800 -0.008 0.000 0.956 205 D HN 0.667 nan 8.370 nan 0.000 0.448 206 S N -1.417 114.274 115.700 -0.014 0.000 2.489 206 S HA 0.038 4.508 4.470 0.000 0.000 0.228 206 S C 1.262 175.851 174.600 -0.019 0.000 0.995 206 S CA 0.158 58.350 58.200 -0.014 0.000 0.934 206 S CB 0.332 63.525 63.200 -0.012 0.000 0.771 206 S HN 0.009 nan 8.310 nan 0.000 0.522 207 S N 3.379 119.065 115.700 -0.023 0.000 2.128 207 S HA 0.427 4.897 4.470 0.000 0.000 0.157 207 S C -2.807 171.770 174.600 -0.039 0.000 1.650 207 S CA -1.546 56.637 58.200 -0.029 0.000 1.269 207 S CB 0.663 63.847 63.200 -0.026 0.000 1.227 207 S HN 0.298 nan 8.310 nan 0.000 0.405 208 P HA 0.191 nan 4.420 nan 0.000 0.274 208 P C 0.796 178.111 177.300 0.024 0.000 1.256 208 P CA -0.268 62.812 63.100 -0.032 0.000 0.795 208 P CB 0.525 32.229 31.700 0.006 0.000 1.038 209 H N 0.451 119.609 119.070 0.148 0.000 2.321 209 H HA -0.130 4.426 4.556 0.000 0.000 0.295 209 H C 1.867 177.292 175.328 0.162 0.000 1.102 209 H CA 1.646 57.844 56.048 0.250 0.000 1.266 209 H CB -0.409 29.575 29.762 0.369 0.000 1.363 209 H HN 0.274 nan 8.280 nan 0.000 0.492 210 I N 0.437 121.144 120.570 0.228 0.000 2.286 210 I HA -0.183 3.987 4.170 0.000 0.000 0.248 210 I C 2.741 178.875 176.117 0.029 0.000 1.115 210 I CA 1.040 62.420 61.300 0.134 0.000 1.392 210 I CB -1.317 36.727 38.000 0.074 0.000 1.065 210 I HN 0.123 nan 8.210 nan 0.000 0.418 211 A N 1.333 124.153 122.820 -0.000 0.000 1.902 211 A HA -0.201 4.120 4.320 0.000 0.000 0.217 211 A C 2.111 179.646 177.584 -0.080 0.000 1.181 211 A CA 1.704 53.711 52.037 -0.049 0.000 0.623 211 A CB -0.640 18.336 19.000 -0.040 0.000 0.818 211 A HN 0.403 nan 8.150 nan 0.000 0.443 212 N N 0.357 118.996 118.700 -0.101 0.000 2.043 212 N HA -0.125 4.615 4.740 0.000 0.000 0.193 212 N C 1.667 176.971 175.510 -0.343 0.000 1.037 212 N CA 1.754 54.636 53.050 -0.280 0.000 0.851 212 N CB -0.534 37.676 38.487 -0.461 0.000 1.027 212 N HN 0.572 nan 8.380 nan 0.000 0.422 213 I N 0.668 121.115 120.570 -0.205 0.000 2.226 213 I HA -0.161 4.009 4.170 0.000 0.000 0.245 213 I C 2.449 178.565 176.117 -0.001 0.000 1.100 213 I CA 1.204 62.453 61.300 -0.084 0.000 1.374 213 I CB -0.706 37.365 38.000 0.119 0.000 1.057 213 I HN 0.144 nan 8.210 nan 0.000 0.413 214 G N 0.947 109.748 108.800 0.001 0.000 2.459 214 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 214 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 214 G C 1.800 176.659 174.900 -0.067 0.000 1.183 214 G CA 0.570 45.623 45.100 -0.080 0.000 0.776 214 G HN 0.292 nan 8.290 nan 0.000 0.552 215 R N -0.284 120.174 120.500 -0.071 0.000 2.096 215 R HA 0.066 4.406 4.340 0.000 0.000 0.235 215 R C 2.671 178.938 176.300 -0.054 0.000 1.127 215 R CA 0.847 56.920 56.100 -0.045 0.000 0.968 215 R CB -0.522 29.744 30.300 -0.058 0.000 0.861 215 R HN 0.318 nan 8.270 nan 0.000 0.440 216 L N 0.208 121.372 121.223 -0.100 0.000 2.012 216 L HA -0.217 4.123 4.340 0.000 0.000 0.210 216 L C 2.392 179.208 176.870 -0.090 0.000 1.073 216 L CA 1.242 56.024 54.840 -0.097 0.000 0.748 216 L CB -0.350 41.626 42.059 -0.138 0.000 0.891 216 L HN 0.042 nan 8.230 nan 0.000 0.431 217 V N -0.298 119.534 119.914 -0.136 0.000 2.295 217 V HA -0.328 3.792 4.120 0.000 0.000 0.246 217 V C 2.418 178.402 176.094 -0.182 0.000 1.049 217 V CA 2.099 64.219 62.300 -0.300 0.000 1.024 217 V CB -0.502 31.073 31.823 -0.412 0.000 0.648 217 V HN 0.526 nan 8.190 nan 0.000 0.447 218 E N 0.147 120.320 120.200 -0.045 0.000 2.038 218 E HA -0.294 4.057 4.350 0.000 0.000 0.195 218 E C 1.920 178.540 176.600 0.034 0.000 1.000 218 E CA 1.901 58.358 56.400 0.096 0.000 0.803 218 E CB -0.146 29.679 29.700 0.208 0.000 0.750 218 E HN 0.604 nan 8.360 nan 0.000 0.448 219 D N 0.181 120.596 120.400 0.025 0.000 2.092 219 D HA -0.214 4.426 4.640 0.000 0.000 0.193 219 D C 1.924 178.245 176.300 0.035 0.000 0.994 219 D CA 1.469 55.484 54.000 0.026 0.000 0.828 219 D CB -0.389 40.418 40.800 0.012 0.000 0.963 219 D HN 0.224 nan 8.370 nan 0.000 0.450 220 M N 0.807 120.426 119.600 0.033 0.000 2.080 220 M HA -0.168 4.312 4.480 0.000 0.000 0.260 220 M C 1.860 178.240 176.300 0.133 0.000 1.068 220 M CA 1.697 57.044 55.300 0.078 0.000 1.109 220 M CB -0.177 32.482 32.600 0.098 0.000 1.342 220 M HN -0.022 nan 8.290 nan 0.000 0.405 221 E N -0.862 119.429 120.200 0.151 0.000 2.107 221 E HA -0.172 4.178 4.350 0.000 0.000 0.191 221 E C 1.639 178.326 176.600 0.145 0.000 0.982 221 E CA 1.062 57.611 56.400 0.248 0.000 0.809 221 E CB -0.001 29.884 29.700 0.308 0.000 0.756 221 E HN 0.543 nan 8.360 nan 0.000 0.459 222 N N 1.027 119.751 118.700 0.039 0.000 2.104 222 N HA -0.195 4.545 4.740 0.000 0.000 0.190 222 N C 1.568 177.119 175.510 0.068 0.000 1.024 222 N CA 1.159 54.225 53.050 0.027 0.000 0.853 222 N CB -0.235 38.264 38.487 0.020 0.000 1.008 222 N HN 0.100 nan 8.380 nan 0.000 0.424 223 K N 0.742 121.183 120.400 0.068 0.000 2.009 223 K HA -0.001 4.319 4.320 0.000 0.000 0.210 223 K C 1.953 178.595 176.600 0.070 0.000 1.049 223 K CA 1.047 57.371 56.287 0.062 0.000 0.929 223 K CB -0.186 32.346 32.500 0.053 0.000 0.714 223 K HN 0.088 nan 8.250 nan 0.000 0.440 224 I N 0.702 121.324 120.570 0.087 0.000 2.286 224 I HA -0.278 3.892 4.170 0.000 0.000 0.248 224 I C 2.716 178.878 176.117 0.075 0.000 1.115 224 I CA 1.031 62.369 61.300 0.063 0.000 1.392 224 I CB -0.322 37.711 38.000 0.056 0.000 1.065 224 I HN 0.281 nan 8.210 nan 0.000 0.418 225 R N 0.593 121.196 120.500 0.172 0.000 2.096 225 R HA -0.231 4.109 4.340 0.000 0.000 0.240 225 R C 2.459 178.840 176.300 0.135 0.000 1.139 225 R CA 2.174 58.416 56.100 0.237 0.000 0.952 225 R CB -0.347 30.109 30.300 0.260 0.000 0.854 225 R HN 0.245 nan 8.270 nan 0.000 0.436 226 S N -0.726 115.034 115.700 0.100 0.000 2.368 226 S HA -0.104 4.366 4.470 0.000 0.000 0.225 226 S C 1.723 176.363 174.600 0.068 0.000 1.030 226 S CA 1.866 60.114 58.200 0.081 0.000 0.999 226 S CB -0.225 63.013 63.200 0.064 0.000 0.844 226 S HN 0.526 nan 8.310 nan 0.000 0.459 227 T N 2.707 117.291 114.554 0.049 0.000 2.821 227 T HA 0.080 4.430 4.350 0.000 0.000 0.267 227 T C 1.727 176.441 174.700 0.023 0.000 1.046 227 T CA 1.236 63.355 62.100 0.031 0.000 1.139 227 T CB -0.348 68.531 68.868 0.018 0.000 0.871 227 T HN 0.311 nan 8.240 nan 0.000 0.454 228 L N 1.449 122.669 121.223 -0.006 0.000 2.042 228 L HA -0.143 4.197 4.340 0.000 0.000 0.210 228 L C 2.708 179.553 176.870 -0.042 0.000 1.076 228 L CA 1.286 56.084 54.840 -0.070 0.000 0.749 228 L CB -0.674 41.234 42.059 -0.253 0.000 0.893 228 L HN 0.391 nan 8.230 nan 0.000 0.432 229 N N 0.144 118.884 118.700 0.066 0.000 2.069 229 N HA -0.236 4.504 4.740 0.000 0.000 0.191 229 N C 1.723 177.343 175.510 0.183 0.000 1.031 229 N CA 1.597 54.784 53.050 0.228 0.000 0.852 229 N CB 0.099 38.722 38.487 0.227 0.000 1.018 229 N HN 0.446 nan 8.380 nan 0.000 0.423 230 E N 0.066 120.328 120.200 0.104 0.000 2.072 230 E HA -0.125 4.225 4.350 0.000 0.000 0.191 230 E C 2.078 178.703 176.600 0.041 0.000 0.985 230 E CA 0.780 57.226 56.400 0.078 0.000 0.801 230 E CB 0.122 29.854 29.700 0.053 0.000 0.750 230 E HN 0.389 nan 8.360 nan 0.000 0.452 231 I N 0.034 120.615 120.570 0.019 0.000 2.233 231 I HA -0.200 3.970 4.170 0.000 0.000 0.243 231 I C 2.070 178.122 176.117 -0.107 0.000 1.093 231 I CA 1.460 62.742 61.300 -0.030 0.000 1.380 231 I CB -1.025 36.961 38.000 -0.024 0.000 1.067 231 I HN 0.123 nan 8.210 nan 0.000 0.413 232 Y N 0.321 120.382 120.300 -0.399 0.000 2.184 232 Y HA -0.123 4.427 4.550 0.000 0.000 0.290 232 Y C 2.354 177.920 175.900 -0.556 0.000 1.129 232 Y CA 1.654 59.361 58.100 -0.655 0.000 1.144 232 Y CB -0.643 37.065 38.460 -1.254 0.000 0.995 232 Y HN 0.023 nan 8.280 nan 0.000 0.513 233 F N -2.404 117.647 119.950 0.167 0.000 2.731 233 F HA 0.278 4.805 4.527 0.000 0.000 0.298 233 F C 2.065 177.900 175.800 0.058 0.000 1.106 233 F CA 0.346 58.405 58.000 0.098 0.000 1.329 233 F CB -0.119 38.934 39.000 0.089 0.000 1.100 233 F HN -0.047 nan 8.300 nan 0.000 0.592 234 G N 0.089 108.979 108.800 0.151 0.000 2.760 234 G HA2 -0.041 3.919 3.960 0.000 0.000 0.214 234 G HA3 -0.041 3.919 3.960 0.000 0.000 0.214 234 G C 1.386 176.311 174.900 0.041 0.000 1.212 234 G CA 0.122 45.279 45.100 0.094 0.000 0.858 234 G HN -0.027 nan 8.290 nan 0.000 0.611 235 K N 0.671 121.075 120.400 0.006 0.000 2.002 235 K HA -0.081 4.239 4.320 0.000 0.000 0.209 235 K C 2.815 179.392 176.600 -0.040 0.000 1.048 235 K CA 2.273 58.547 56.287 -0.021 0.000 0.930 235 K CB -0.831 31.645 32.500 -0.040 0.000 0.714 235 K HN 0.398 nan 8.250 nan 0.000 0.438 236 T N -1.437 113.071 114.554 -0.077 0.000 2.821 236 T HA -0.122 4.228 4.350 0.000 0.000 0.267 236 T C 1.939 176.619 174.700 -0.032 0.000 1.046 236 T CA 1.417 63.465 62.100 -0.087 0.000 1.139 236 T CB -0.244 68.525 68.868 -0.164 0.000 0.871 236 T HN 0.068 nan 8.240 nan 0.000 0.454 237 K N 1.593 121.996 120.400 0.006 0.000 2.057 237 K HA -0.105 4.215 4.320 0.000 0.000 0.207 237 K C 1.907 178.521 176.600 0.024 0.000 1.049 237 K CA 1.761 58.071 56.287 0.037 0.000 0.931 237 K CB -0.772 31.778 32.500 0.083 0.000 0.714 237 K HN 0.325 nan 8.250 nan 0.000 0.440 238 D N 0.155 120.566 120.400 0.019 0.000 2.149 238 D HA -0.145 4.495 4.640 0.000 0.000 0.198 238 D C 1.912 178.213 176.300 0.003 0.000 0.990 238 D CA 1.265 55.272 54.000 0.013 0.000 0.839 238 D CB -0.129 40.677 40.800 0.011 0.000 0.948 238 D HN 0.291 nan 8.370 nan 0.000 0.460 239 I N 0.270 120.835 120.570 -0.008 0.000 2.179 239 I HA -0.232 3.938 4.170 0.000 0.000 0.242 239 I C 2.444 178.557 176.117 -0.007 0.000 1.088 239 I CA 0.582 61.874 61.300 -0.013 0.000 1.357 239 I CB -0.247 37.736 38.000 -0.027 0.000 1.051 239 I HN -0.112 nan 8.210 nan 0.000 0.409 240 V N 1.387 121.298 119.914 -0.005 0.000 2.282 240 V HA -0.316 3.804 4.120 0.000 0.000 0.249 240 V C 2.118 178.216 176.094 0.007 0.000 1.057 240 V CA 2.158 64.459 62.300 0.002 0.000 1.032 240 V CB -0.892 30.937 31.823 0.010 0.000 0.645 240 V HN 0.467 nan 8.190 nan 0.000 0.447 241 N N 0.759 119.465 118.700 0.011 0.000 2.348 241 N HA -0.106 4.634 4.740 0.000 0.000 0.185 241 N C 1.596 177.110 175.510 0.008 0.000 1.019 241 N CA 1.484 54.541 53.050 0.012 0.000 0.880 241 N CB -0.441 38.055 38.487 0.016 0.000 0.965 241 N HN 0.563 nan 8.380 nan 0.000 0.437 242 G N -0.667 108.135 108.800 0.005 0.000 3.088 242 G HA2 0.129 4.090 3.960 0.000 0.000 0.217 242 G HA3 0.129 4.090 3.960 0.000 0.000 0.217 242 G C 1.436 176.336 174.900 0.001 0.000 1.159 242 G CA -0.280 44.821 45.100 0.003 0.000 0.760 242 G HN 0.161 nan 8.290 nan 0.000 0.550 243 L N -0.333 120.890 121.223 0.001 0.000 2.027 243 L HA 0.114 4.454 4.340 0.000 0.000 0.206 243 L C 1.949 178.820 176.870 0.001 0.000 1.074 243 L CA 1.044 55.884 54.840 -0.000 0.000 0.745 243 L CB -0.130 41.929 42.059 -0.000 0.000 0.898 243 L HN 0.144 nan 8.230 nan 0.000 0.433 244 R N 0.000 120.502 120.500 0.003 0.000 2.786 244 R HA 0.000 4.340 4.340 0.000 0.000 0.208 244 R CA 0.000 56.103 56.100 0.005 0.000 0.921 244 R CB 0.000 30.303 30.300 0.006 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535