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 2q4r_1_A DATA FIRST_RESID 4 DATA SEQUENCE PGPALCLFDV DGTLTAPRQK ITKEXDDFLQ KLRQKIKIGV VGGSDFEKVQ DATA SEQUENCE EQLGNDVVEK YDYVFPENGL VAYKDGKLLC RQNIQSHLGE ALIQDLINYC DATA SEQUENCE LSYIAKIKLP KKRGTFIEFR NGXLNVSPIG RSCSQEERIE FYELDKKENI DATA SEQUENCE RQKFVADLRK EFAGKGLTFS IGGQISFDVF PDGWDKRYCL RHVENDGYKT DATA SEQUENCE IYFFGDKTXX XXNDHEIFTD PRTXGYSVTA PEDTRRICEL LFS 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.370 177.300 0.117 0.000 1.155 4 P CA 0.000 63.170 63.100 0.117 0.000 0.800 4 P CB 0.000 31.751 31.700 0.084 0.000 0.726 5 G N 3.771 112.629 108.800 0.098 0.000 2.606 5 G HA2 -0.168 3.788 3.960 -0.008 0.000 0.285 5 G HA3 -0.168 3.788 3.960 -0.008 0.000 0.285 5 G C -2.555 172.422 174.900 0.128 0.000 1.311 5 G CA -0.448 44.707 45.100 0.091 0.000 0.922 5 G HN 0.597 nan 8.290 nan 0.000 0.559 6 P HA 0.496 nan 4.420 nan 0.000 0.268 6 P C -0.040 177.458 177.300 0.330 0.000 1.204 6 P CA 1.035 64.256 63.100 0.203 0.000 0.768 6 P CB 1.057 32.835 31.700 0.130 0.000 0.842 7 A N 2.956 125.982 122.820 0.343 0.000 2.527 7 A HA 0.804 5.119 4.320 -0.008 0.000 0.293 7 A C -1.649 175.954 177.584 0.032 0.000 1.117 7 A CA -0.589 51.604 52.037 0.260 0.000 0.723 7 A CB 1.249 20.438 19.000 0.316 0.000 1.313 7 A HN 0.511 nan 8.150 nan 0.000 0.411 8 L N 0.088 121.202 121.223 -0.182 0.000 2.401 8 L HA 0.789 5.124 4.340 -0.008 0.000 0.266 8 L C -1.294 175.585 176.870 0.015 0.000 0.991 8 L CA -0.256 54.400 54.840 -0.307 0.000 0.818 8 L CB 1.815 43.349 42.059 -0.875 0.000 1.321 8 L HN 0.681 nan 8.230 nan 0.000 0.413 9 C N 5.109 124.431 119.300 0.036 0.000 2.319 9 C HA 0.649 5.105 4.460 -0.008 0.000 0.323 9 C C -0.263 174.636 174.990 -0.151 0.000 1.277 9 C CA -0.857 58.178 59.018 0.028 0.000 1.517 9 C CB 0.370 28.093 27.740 -0.029 0.000 2.206 9 C HN 0.673 nan 8.230 nan 0.000 0.486 10 L N 3.797 124.916 121.223 -0.173 0.000 2.322 10 L HA 0.649 4.984 4.340 -0.008 0.000 0.281 10 L C -0.829 175.903 176.870 -0.230 0.000 1.014 10 L CA -0.178 54.646 54.840 -0.027 0.000 0.815 10 L CB 1.091 43.280 42.059 0.216 0.000 1.247 10 L HN 0.547 nan 8.230 nan 0.000 0.421 11 F N 0.359 120.410 119.950 0.167 0.000 2.508 11 F HA 0.337 4.860 4.527 -0.008 0.000 0.325 11 F C 0.316 176.110 175.800 -0.010 0.000 1.090 11 F CA -0.920 57.093 58.000 0.023 0.000 0.945 11 F CB 1.466 40.472 39.000 0.010 0.000 1.156 11 F HN 0.363 nan 8.300 nan 0.000 0.463 12 D N 1.201 121.640 120.400 0.064 0.000 2.341 12 D HA 0.229 4.864 4.640 -0.008 0.000 0.245 12 D C 0.848 177.205 176.300 0.095 0.000 1.106 12 D CA -0.271 53.806 54.000 0.129 0.000 0.905 12 D CB 1.747 42.600 40.800 0.087 0.000 1.202 12 D HN 0.338 nan 8.370 nan 0.000 0.426 13 V N 1.489 121.448 119.914 0.076 0.000 2.251 13 V HA 0.009 4.124 4.120 -0.008 0.000 0.233 13 V C 0.824 176.921 176.094 0.005 0.000 1.041 13 V CA 0.884 63.194 62.300 0.016 0.000 1.000 13 V CB -1.135 30.691 31.823 0.005 0.000 0.643 13 V HN 0.585 nan 8.190 nan 0.000 0.460 14 D N 0.177 120.585 120.400 0.014 0.000 2.450 14 D HA 0.411 5.046 4.640 -0.008 0.000 0.247 14 D C 1.019 177.324 176.300 0.008 0.000 1.162 14 D CA 1.800 55.803 54.000 0.006 0.000 0.879 14 D CB 0.525 41.333 40.800 0.013 0.000 1.163 14 D HN 0.979 nan 8.370 nan 0.000 0.472 15 G N 2.590 111.388 108.800 -0.003 0.000 2.399 15 G HA2 -0.330 3.626 3.960 -0.008 0.000 0.216 15 G HA3 -0.330 3.626 3.960 -0.008 0.000 0.216 15 G C 1.335 176.232 174.900 -0.006 0.000 1.096 15 G CA 0.448 45.546 45.100 -0.003 0.000 0.650 15 G HN 0.552 nan 8.290 nan 0.000 0.512 16 T N 0.903 115.458 114.554 0.002 0.000 2.939 16 T HA 0.316 4.661 4.350 -0.008 0.000 0.254 16 T C 2.208 176.891 174.700 -0.029 0.000 1.041 16 T CA 1.314 63.422 62.100 0.015 0.000 1.142 16 T CB 0.015 68.921 68.868 0.064 0.000 0.874 16 T HN 0.273 nan 8.240 nan 0.000 0.452 17 L N 1.111 122.301 121.223 -0.054 0.000 2.590 17 L HA 0.292 4.627 4.340 -0.008 0.000 0.227 17 L C 1.034 177.857 176.870 -0.078 0.000 1.099 17 L CA 0.117 54.892 54.840 -0.108 0.000 0.872 17 L CB 0.200 42.173 42.059 -0.142 0.000 1.088 17 L HN 0.321 nan 8.230 nan 0.000 0.479 18 T N -3.330 111.191 114.554 -0.054 0.000 2.816 18 T HA 0.703 5.048 4.350 -0.008 0.000 0.299 18 T C -0.562 174.117 174.700 -0.035 0.000 1.230 18 T CA -0.472 61.601 62.100 -0.045 0.000 1.007 18 T CB 2.245 71.091 68.868 -0.037 0.000 1.289 18 T HN -0.028 nan 8.240 nan 0.000 0.508 19 A N 1.817 124.618 122.820 -0.033 0.000 2.388 19 A HA 0.658 4.973 4.320 -0.008 0.000 0.257 19 A C -2.503 175.070 177.584 -0.019 0.000 1.095 19 A CA -1.517 50.504 52.037 -0.026 0.000 0.791 19 A CB -0.834 18.150 19.000 -0.026 0.000 1.029 19 A HN 0.710 nan 8.150 nan 0.000 0.489 20 P HA 0.070 nan 4.420 nan 0.000 0.260 20 P C -0.283 177.012 177.300 -0.009 0.000 1.172 20 P CA 0.546 63.642 63.100 -0.008 0.000 0.760 20 P CB 0.131 31.828 31.700 -0.004 0.000 0.773 21 R N 0.423 120.918 120.500 -0.009 0.000 3.423 21 R HA -0.212 4.123 4.340 -0.008 0.000 0.271 21 R C -0.250 176.041 176.300 -0.015 0.000 1.093 21 R CA 0.589 56.683 56.100 -0.010 0.000 0.730 21 R CB -2.268 28.028 30.300 -0.007 0.000 1.190 21 R HN 0.638 nan 8.270 nan 0.000 0.437 22 Q N -0.475 119.313 119.800 -0.019 0.000 2.522 22 Q HA 0.370 4.705 4.340 -0.008 0.000 0.285 22 Q C -1.092 174.891 176.000 -0.027 0.000 0.982 22 Q CA -1.131 54.658 55.803 -0.022 0.000 0.805 22 Q CB 2.562 31.287 28.738 -0.022 0.000 1.457 22 Q HN 0.142 nan 8.270 nan 0.000 0.394 23 K N 1.150 121.532 120.400 -0.029 0.000 2.202 23 K HA 0.343 4.659 4.320 -0.008 0.000 0.264 23 K C -0.140 176.441 176.600 -0.031 0.000 1.010 23 K CA -0.350 55.918 56.287 -0.032 0.000 0.940 23 K CB 0.693 33.173 32.500 -0.033 0.000 0.983 23 K HN 0.644 nan 8.250 nan 0.000 0.475 24 I N 2.141 122.693 120.570 -0.029 0.000 2.948 24 I HA -0.059 4.106 4.170 -0.008 0.000 0.290 24 I C -0.034 176.065 176.117 -0.031 0.000 1.226 24 I CA 0.389 61.672 61.300 -0.029 0.000 1.413 24 I CB 0.875 38.867 38.000 -0.013 0.000 1.352 24 I HN 0.652 nan 8.210 nan 0.000 0.597 25 T N 6.668 121.199 114.554 -0.037 0.000 2.904 25 T HA 0.112 4.457 4.350 -0.008 0.000 0.290 25 T C 1.155 175.837 174.700 -0.031 0.000 1.018 25 T CA -0.613 61.466 62.100 -0.036 0.000 1.075 25 T CB 1.413 70.254 68.868 -0.045 0.000 0.986 25 T HN 0.546 nan 8.240 nan 0.000 0.523 26 K N 1.346 121.730 120.400 -0.028 0.000 2.026 26 K HA -0.037 4.278 4.320 -0.008 0.000 0.208 26 K C 1.197 177.787 176.600 -0.015 0.000 1.048 26 K CA 1.025 57.298 56.287 -0.024 0.000 0.929 26 K CB -0.147 32.339 32.500 -0.023 0.000 0.713 26 K HN 0.742 nan 8.250 nan 0.000 0.439 30 D N 0.325 120.720 120.400 -0.009 0.000 2.178 30 D HA -0.098 4.537 4.640 -0.008 0.000 0.201 30 D C 1.687 177.987 176.300 -0.001 0.000 0.980 30 D CA 0.725 54.714 54.000 -0.018 0.000 0.842 30 D CB -0.156 40.641 40.800 -0.005 0.000 0.948 30 D HN 0.285 nan 8.370 nan 0.000 0.472 31 F N 1.360 121.255 119.950 -0.092 0.000 2.113 31 F HA -0.098 4.425 4.527 -0.008 0.000 0.297 31 F C 2.233 177.969 175.800 -0.108 0.000 1.103 31 F CA 0.998 58.944 58.000 -0.091 0.000 1.248 31 F CB -0.203 38.740 39.000 -0.095 0.000 0.999 31 F HN -0.155 nan 8.300 nan 0.000 0.475 32 L N -0.268 120.980 121.223 0.040 0.000 2.046 32 L HA -0.221 4.115 4.340 -0.008 0.000 0.208 32 L C 2.526 179.296 176.870 -0.167 0.000 1.077 32 L CA 0.921 55.715 54.840 -0.076 0.000 0.747 32 L CB -0.811 41.203 42.059 -0.075 0.000 0.896 32 L HN 0.146 nan 8.230 nan 0.000 0.432 33 Q N 0.086 119.781 119.800 -0.175 0.000 2.167 33 Q HA -0.210 4.125 4.340 -0.008 0.000 0.202 33 Q C 2.100 177.996 176.000 -0.174 0.000 0.970 33 Q CA 1.320 57.013 55.803 -0.182 0.000 0.855 33 Q CB -0.192 28.448 28.738 -0.164 0.000 0.911 33 Q HN 0.464 nan 8.270 nan 0.000 0.438 34 K N 0.391 120.667 120.400 -0.206 0.000 2.057 34 K HA -0.120 4.195 4.320 -0.008 0.000 0.206 34 K C 2.057 178.498 176.600 -0.265 0.000 1.050 34 K CA 0.641 56.789 56.287 -0.232 0.000 0.935 34 K CB -0.102 32.226 32.500 -0.286 0.000 0.715 34 K HN 0.111 nan 8.250 nan 0.000 0.439 35 L N 1.657 122.674 121.223 -0.345 0.000 2.046 35 L HA -0.113 4.223 4.340 -0.008 0.000 0.208 35 L C 2.356 179.112 176.870 -0.189 0.000 1.077 35 L CA 1.605 56.268 54.840 -0.295 0.000 0.747 35 L CB -0.456 41.436 42.059 -0.278 0.000 0.896 35 L HN 0.124 nan 8.230 nan 0.000 0.432 36 R N -1.046 119.365 120.500 -0.147 0.000 2.200 36 R HA -0.170 4.166 4.340 -0.008 0.000 0.234 36 R C 2.077 178.322 176.300 -0.092 0.000 1.127 36 R CA 1.022 57.064 56.100 -0.098 0.000 0.989 36 R CB -0.073 30.167 30.300 -0.099 0.000 0.869 36 R HN 0.527 nan 8.270 nan 0.000 0.459 37 Q N 0.962 120.697 119.800 -0.108 0.000 2.096 37 Q HA -0.208 4.127 4.340 -0.008 0.000 0.204 37 Q C 1.889 177.851 176.000 -0.064 0.000 0.982 37 Q CA 1.851 57.603 55.803 -0.084 0.000 0.850 37 Q CB -0.090 28.593 28.738 -0.091 0.000 0.901 37 Q HN 0.479 nan 8.270 nan 0.000 0.422 38 K N -0.386 119.968 120.400 -0.077 0.000 2.190 38 K HA 0.126 4.442 4.320 -0.008 0.000 0.202 38 K C 1.218 177.787 176.600 -0.051 0.000 1.045 38 K CA 0.212 56.467 56.287 -0.052 0.000 0.976 38 K CB 0.042 32.514 32.500 -0.047 0.000 0.849 38 K HN 0.158 nan 8.250 nan 0.000 0.468 39 I N 1.921 122.422 120.570 -0.116 0.000 2.493 39 I HA 0.195 4.360 4.170 -0.008 0.000 0.298 39 I C -0.429 175.646 176.117 -0.071 0.000 0.998 39 I CA -0.884 60.339 61.300 -0.127 0.000 1.137 39 I CB 1.835 39.608 38.000 -0.379 0.000 1.310 39 I HN 0.075 nan 8.210 nan 0.000 0.445 40 K N 6.836 127.244 120.400 0.014 0.000 2.180 40 K HA 0.431 4.747 4.320 -0.008 0.000 0.251 40 K C -0.555 176.106 176.600 0.101 0.000 1.014 40 K CA -0.181 56.148 56.287 0.069 0.000 0.913 40 K CB 1.006 33.602 32.500 0.161 0.000 1.008 40 K HN 0.528 nan 8.250 nan 0.000 0.490 41 I N -3.038 117.649 120.570 0.195 0.000 2.969 41 I HA 0.769 4.934 4.170 -0.008 0.000 0.307 41 I C -0.361 176.022 176.117 0.445 0.000 1.149 41 I CA -0.956 60.561 61.300 0.362 0.000 1.008 41 I CB 2.509 40.799 38.000 0.484 0.000 1.232 41 I HN 0.623 nan 8.210 nan 0.000 0.435 42 G N 1.978 111.071 108.800 0.488 0.000 2.692 42 G HA2 0.663 4.618 3.960 -0.008 0.000 0.291 42 G HA3 0.663 4.618 3.960 -0.008 0.000 0.291 42 G C -1.407 173.682 174.900 0.314 0.000 1.423 42 G CA -0.606 44.730 45.100 0.393 0.000 0.843 42 G HN 1.103 nan 8.290 nan 0.000 0.486 43 V N -2.111 117.874 119.914 0.118 0.000 2.789 43 V HA 0.905 5.021 4.120 -0.008 0.000 0.311 43 V C -0.767 175.464 176.094 0.229 0.000 1.073 43 V CA -1.133 61.219 62.300 0.087 0.000 0.921 43 V CB 1.155 32.818 31.823 -0.268 0.000 1.009 43 V HN 1.278 nan 8.190 nan 0.000 0.426 44 V N 2.374 122.466 119.914 0.296 0.000 3.007 44 V HA 1.073 5.188 4.120 -0.008 0.000 0.311 44 V C 0.065 176.309 176.094 0.249 0.000 1.120 44 V CA 0.646 63.159 62.300 0.354 0.000 0.980 44 V CB 1.997 34.069 31.823 0.415 0.000 1.033 44 V HN 1.858 nan 8.190 nan 0.000 0.429 45 G N 2.461 111.386 108.800 0.209 0.000 2.547 45 G HA2 0.491 4.446 3.960 -0.008 0.000 0.291 45 G HA3 0.491 4.446 3.960 -0.008 0.000 0.291 45 G C 0.363 175.336 174.900 0.122 0.000 1.471 45 G CA 0.067 45.260 45.100 0.154 0.000 0.798 45 G HN 1.332 nan 8.290 nan 0.000 0.504 46 G N -0.211 108.645 108.800 0.094 0.000 2.650 46 G HA2 0.277 4.233 3.960 -0.008 0.000 0.214 46 G HA3 0.277 4.233 3.960 -0.008 0.000 0.214 46 G C 0.943 175.876 174.900 0.055 0.000 1.136 46 G CA 1.258 46.393 45.100 0.058 0.000 0.789 46 G HN 0.726 nan 8.290 nan 0.000 0.536 47 S N 0.524 116.263 115.700 0.065 0.000 2.641 47 S HA 0.363 4.829 4.470 -0.008 0.000 0.261 47 S C 0.020 174.670 174.600 0.083 0.000 1.257 47 S CA -0.379 57.857 58.200 0.060 0.000 0.983 47 S CB 0.901 64.128 63.200 0.045 0.000 0.990 47 S HN 0.538 nan 8.310 nan 0.000 0.572 48 D N -0.688 119.761 120.400 0.082 0.000 2.340 48 D HA 0.198 4.834 4.640 -0.008 0.000 0.251 48 D C 0.614 177.005 176.300 0.152 0.000 1.080 48 D CA -0.762 53.314 54.000 0.127 0.000 0.971 48 D CB 0.135 41.004 40.800 0.115 0.000 1.137 48 D HN 0.288 nan 8.370 nan 0.000 0.475 49 F N 0.557 120.547 119.950 0.066 0.000 2.120 49 F HA -0.199 4.323 4.527 -0.008 0.000 0.300 49 F C 1.843 177.661 175.800 0.030 0.000 1.095 49 F CA 1.888 59.923 58.000 0.059 0.000 1.249 49 F CB -0.182 38.871 39.000 0.088 0.000 0.995 49 F HN 0.388 nan 8.300 nan 0.000 0.480 50 E N 0.158 120.364 120.200 0.010 0.000 2.058 50 E HA -0.244 4.101 4.350 -0.008 0.000 0.194 50 E C 2.085 178.610 176.600 -0.125 0.000 0.997 50 E CA 1.636 57.984 56.400 -0.087 0.000 0.801 50 E CB -0.315 29.403 29.700 0.030 0.000 0.746 50 E HN 0.200 nan 8.360 nan 0.000 0.450 51 K N 0.366 120.732 120.400 -0.057 0.000 2.097 51 K HA -0.077 4.239 4.320 -0.008 0.000 0.205 51 K C 1.817 178.363 176.600 -0.089 0.000 1.050 51 K CA 0.884 57.141 56.287 -0.051 0.000 0.938 51 K CB -0.347 32.148 32.500 -0.008 0.000 0.718 51 K HN 0.020 nan 8.250 nan 0.000 0.442 52 V N 1.231 121.074 119.914 -0.118 0.000 2.343 52 V HA -0.252 3.864 4.120 -0.008 0.000 0.247 52 V C 2.341 178.299 176.094 -0.227 0.000 1.051 52 V CA 1.899 64.114 62.300 -0.140 0.000 1.036 52 V CB -0.527 31.236 31.823 -0.100 0.000 0.654 52 V HN 0.418 nan 8.190 nan 0.000 0.451 53 Q N -0.175 119.389 119.800 -0.393 0.000 2.096 53 Q HA -0.269 4.067 4.340 -0.008 0.000 0.204 53 Q C 2.293 178.179 176.000 -0.189 0.000 0.982 53 Q CA 2.019 57.599 55.803 -0.371 0.000 0.850 53 Q CB -0.218 28.238 28.738 -0.470 0.000 0.901 53 Q HN 0.734 nan 8.270 nan 0.000 0.422 54 E N 0.513 120.625 120.200 -0.147 0.000 2.085 54 E HA -0.232 4.113 4.350 -0.008 0.000 0.194 54 E C 2.098 178.655 176.600 -0.072 0.000 0.994 54 E CA 1.124 57.471 56.400 -0.089 0.000 0.801 54 E CB -0.055 29.605 29.700 -0.066 0.000 0.743 54 E HN 0.417 nan 8.360 nan 0.000 0.453 55 Q N 0.123 119.879 119.800 -0.073 0.000 2.033 55 Q HA -0.002 4.333 4.340 -0.008 0.000 0.196 55 Q C 2.082 178.056 176.000 -0.043 0.000 0.970 55 Q CA 0.881 56.652 55.803 -0.053 0.000 0.828 55 Q CB 0.168 28.877 28.738 -0.048 0.000 0.895 55 Q HN 0.292 nan 8.270 nan 0.000 0.440 56 L N -0.560 120.637 121.223 -0.043 0.000 2.640 56 L HA 0.324 4.659 4.340 -0.008 0.000 0.230 56 L C 0.500 177.371 176.870 0.002 0.000 1.123 56 L CA -0.009 54.840 54.840 0.014 0.000 0.900 56 L CB 0.410 42.521 42.059 0.086 0.000 1.146 56 L HN 0.236 nan 8.230 nan 0.000 0.484 57 G N 0.290 109.058 108.800 -0.055 0.000 2.617 57 G HA2 -0.209 3.747 3.960 -0.008 0.000 0.686 57 G HA3 -0.209 3.747 3.960 -0.008 0.000 0.686 57 G C -0.046 174.789 174.900 -0.108 0.000 1.214 57 G CA -0.605 44.456 45.100 -0.066 0.000 0.796 57 G HN 0.038 nan 8.290 nan 0.000 0.654 58 N N 0.478 119.118 118.700 -0.101 0.000 2.381 58 N HA -0.055 4.680 4.740 -0.008 0.000 0.182 58 N C 1.477 176.947 175.510 -0.067 0.000 1.025 58 N CA 1.598 54.580 53.050 -0.114 0.000 0.888 58 N CB 0.008 38.455 38.487 -0.067 0.000 0.965 58 N HN 0.811 nan 8.380 nan 0.000 0.438 59 D N 0.090 120.461 120.400 -0.048 0.000 2.358 59 D HA 0.007 4.642 4.640 -0.008 0.000 0.224 59 D C 1.488 177.778 176.300 -0.018 0.000 1.123 59 D CA -0.249 53.735 54.000 -0.027 0.000 0.833 59 D CB -0.407 40.369 40.800 -0.041 0.000 0.946 59 D HN -0.110 nan 8.370 nan 0.000 0.505 60 V N 1.385 121.295 119.914 -0.006 0.000 2.313 60 V HA -0.331 3.785 4.120 -0.008 0.000 0.253 60 V C 2.339 178.508 176.094 0.125 0.000 1.070 60 V CA 2.632 64.984 62.300 0.086 0.000 1.057 60 V CB -0.437 31.417 31.823 0.052 0.000 0.653 60 V HN 0.362 nan 8.190 nan 0.000 0.450 61 V N -1.945 118.006 119.914 0.062 0.000 3.026 61 V HA -0.134 3.981 4.120 -0.008 0.000 0.265 61 V C 1.993 178.060 176.094 -0.044 0.000 1.121 61 V CA 2.177 64.451 62.300 -0.045 0.000 1.142 61 V CB -0.932 30.709 31.823 -0.303 0.000 0.730 61 V HN 0.751 nan 8.190 nan 0.000 0.503 62 E N -0.413 119.756 120.200 -0.051 0.000 2.364 62 E HA 0.083 4.428 4.350 -0.008 0.000 0.196 62 E C 1.724 178.241 176.600 -0.138 0.000 0.990 62 E CA -0.043 56.309 56.400 -0.080 0.000 0.886 62 E CB 0.059 29.715 29.700 -0.073 0.000 0.866 62 E HN 0.421 nan 8.360 nan 0.000 0.493 63 K N 0.193 120.471 120.400 -0.203 0.000 2.314 63 K HA 0.088 4.404 4.320 -0.008 0.000 0.198 63 K C -0.074 176.102 176.600 -0.707 0.000 1.045 63 K CA 0.612 56.620 56.287 -0.464 0.000 0.988 63 K CB 0.312 32.449 32.500 -0.605 0.000 0.783 63 K HN 0.086 nan 8.250 nan 0.000 0.484 64 Y N 0.238 120.513 120.300 -0.041 0.000 2.485 64 Y HA 0.197 4.742 4.550 -0.007 0.000 0.345 64 Y C 1.013 176.877 175.900 -0.060 0.000 0.998 64 Y CA -1.074 57.015 58.100 -0.018 0.000 1.059 64 Y CB 1.486 39.959 38.460 0.021 0.000 1.234 64 Y HN -0.133 nan 8.280 nan 0.000 0.461 65 D N 0.914 121.354 120.400 0.066 0.000 2.224 65 D HA -0.106 4.529 4.640 -0.008 0.000 0.205 65 D C -0.554 175.512 176.300 -0.389 0.000 0.965 65 D CA 1.713 55.607 54.000 -0.178 0.000 0.852 65 D CB 0.184 40.865 40.800 -0.199 0.000 0.947 65 D HN 0.385 nan 8.370 nan 0.000 0.494 66 Y N -0.737 119.575 120.300 0.020 0.000 2.492 66 Y HA 0.427 4.972 4.550 -0.007 0.000 0.346 66 Y C -0.345 175.324 175.900 -0.384 0.000 0.997 66 Y CA -0.988 56.958 58.100 -0.256 0.000 1.025 66 Y CB 2.397 40.703 38.460 -0.257 0.000 1.263 66 Y HN -0.425 nan 8.280 nan 0.000 0.454 67 V N 3.738 123.382 119.914 -0.450 0.000 2.569 67 V HA 0.395 4.510 4.120 -0.008 0.000 0.301 67 V C -1.355 174.539 176.094 -0.334 0.000 1.044 67 V CA -0.914 61.253 62.300 -0.222 0.000 0.874 67 V CB 1.374 33.253 31.823 0.093 0.000 1.002 67 V HN 0.534 nan 8.190 nan 0.000 0.424 68 F N 5.294 125.387 119.950 0.237 0.000 2.550 68 F HA 0.511 5.033 4.527 -0.007 0.000 0.348 68 F C -2.516 173.386 175.800 0.170 0.000 1.219 68 F CA -2.715 55.409 58.000 0.207 0.000 1.203 68 F CB 1.113 40.230 39.000 0.195 0.000 1.436 68 F HN 0.307 nan 8.300 nan 0.000 0.541 69 P HA 0.152 nan 4.420 nan 0.000 0.274 69 P C -0.156 177.252 177.300 0.180 0.000 1.246 69 P CA -0.052 63.192 63.100 0.239 0.000 0.795 69 P CB 0.482 32.347 31.700 0.274 0.000 1.006 70 E N 0.532 120.799 120.200 0.112 0.000 2.360 70 E HA -0.289 4.056 4.350 -0.008 0.000 0.238 70 E C -0.512 176.081 176.600 -0.012 0.000 1.186 70 E CA 0.087 56.508 56.400 0.034 0.000 0.719 70 E CB -1.958 27.751 29.700 0.015 0.000 1.236 70 E HN 0.496 nan 8.360 nan 0.000 0.386 71 N N -1.469 117.259 118.700 0.047 0.000 2.705 71 N HA -0.271 4.465 4.740 -0.008 0.000 0.255 71 N C 0.846 176.379 175.510 0.038 0.000 1.008 71 N CA 1.764 54.830 53.050 0.027 0.000 0.742 71 N CB -1.544 36.898 38.487 -0.075 0.000 0.906 71 N HN 0.861 nan 8.380 nan 0.000 0.541 72 G N -1.106 107.800 108.800 0.178 0.000 2.212 72 G HA2 -0.371 3.584 3.960 -0.008 0.000 0.266 72 G HA3 -0.371 3.584 3.960 -0.008 0.000 0.266 72 G C 0.949 176.021 174.900 0.288 0.000 0.978 72 G CA 0.532 45.774 45.100 0.237 0.000 0.632 72 G HN 0.456 nan 8.290 nan 0.000 0.537 73 L N -0.205 121.013 121.223 -0.008 0.000 2.450 73 L HA 0.188 4.523 4.340 -0.008 0.000 0.224 73 L C 0.619 177.491 176.870 0.003 0.000 1.149 73 L CA 0.646 55.364 54.840 -0.204 0.000 0.816 73 L CB 0.053 41.873 42.059 -0.398 0.000 0.932 73 L HN 0.187 nan 8.230 nan 0.000 0.449 74 V N -0.066 119.916 119.914 0.113 0.000 2.524 74 V HA 0.643 4.758 4.120 -0.008 0.000 0.297 74 V C -0.252 175.977 176.094 0.225 0.000 1.035 74 V CA -0.598 61.764 62.300 0.103 0.000 0.867 74 V CB 1.559 33.455 31.823 0.122 0.000 1.004 74 V HN 0.072 nan 8.190 nan 0.000 0.426 75 A N 4.586 127.455 122.820 0.082 0.000 2.374 75 A HA 0.954 5.269 4.320 -0.008 0.000 0.317 75 A C -1.767 175.696 177.584 -0.202 0.000 1.094 75 A CA -0.485 51.654 52.037 0.170 0.000 0.765 75 A CB 1.468 20.460 19.000 -0.014 0.000 1.268 75 A HN 0.689 nan 8.150 nan 0.000 0.438 76 Y N 0.224 120.464 120.300 -0.100 0.000 2.492 76 Y HA 0.627 5.172 4.550 -0.007 0.000 0.346 76 Y C -0.110 175.714 175.900 -0.126 0.000 0.997 76 Y CA -0.495 57.533 58.100 -0.120 0.000 1.025 76 Y CB 2.613 40.999 38.460 -0.124 0.000 1.263 76 Y HN 0.694 nan 8.280 nan 0.000 0.454 77 K N 2.815 123.267 120.400 0.087 0.000 2.619 77 K HA 0.309 4.625 4.320 -0.008 0.000 0.251 77 K C -1.231 175.337 176.600 -0.053 0.000 0.987 77 K CA -0.374 55.871 56.287 -0.071 0.000 0.844 77 K CB 0.992 33.486 32.500 -0.010 0.000 1.237 77 K HN 0.723 nan 8.250 nan 0.000 0.447 78 D N 2.910 123.247 120.400 -0.106 0.000 3.046 78 D HA -0.195 4.441 4.640 -0.008 0.000 0.210 78 D C 0.689 176.983 176.300 -0.011 0.000 1.124 78 D CA 2.110 56.071 54.000 -0.066 0.000 0.986 78 D CB -1.159 39.606 40.800 -0.059 0.000 1.118 78 D HN 1.099 nan 8.370 nan 0.000 0.416 79 G N -0.602 108.225 108.800 0.045 0.000 2.184 79 G HA2 -0.291 3.665 3.960 -0.008 0.000 0.206 79 G HA3 -0.291 3.665 3.960 -0.008 0.000 0.206 79 G C 0.138 175.164 174.900 0.210 0.000 0.995 79 G CA 0.261 45.401 45.100 0.066 0.000 0.651 79 G HN 0.421 nan 8.290 nan 0.000 0.511 80 K N 0.232 120.756 120.400 0.206 0.000 2.185 80 K HA 0.588 4.903 4.320 -0.008 0.000 0.269 80 K C 0.039 176.598 176.600 -0.069 0.000 0.987 80 K CA -1.038 55.323 56.287 0.122 0.000 0.865 80 K CB 2.005 34.519 32.500 0.023 0.000 1.090 80 K HN 0.149 nan 8.250 nan 0.000 0.450 81 L N 5.521 126.602 121.223 -0.236 0.000 2.704 81 L HA -0.028 4.307 4.340 -0.008 0.000 0.279 81 L C 0.739 177.375 176.870 -0.390 0.000 1.147 81 L CA 0.331 54.759 54.840 -0.686 0.000 0.994 81 L CB -0.295 41.528 42.059 -0.394 0.000 1.332 81 L HN 0.744 nan 8.230 nan 0.000 0.471 82 L N 6.108 127.086 121.223 -0.408 0.000 1.970 82 L HA -0.037 4.298 4.340 -0.008 0.000 0.212 82 L C 0.877 177.640 176.870 -0.178 0.000 1.071 82 L CA 1.928 56.628 54.840 -0.234 0.000 0.751 82 L CB -0.056 41.847 42.059 -0.260 0.000 0.889 82 L HN 0.969 nan 8.230 nan 0.000 0.432 83 C N -4.484 114.700 119.300 -0.193 0.000 3.165 83 C HA 0.547 5.003 4.460 -0.008 0.000 0.345 83 C C -0.495 174.451 174.990 -0.072 0.000 1.367 83 C CA -1.565 57.395 59.018 -0.097 0.000 1.205 83 C CB 0.897 28.617 27.740 -0.032 0.000 1.447 83 C HN 0.392 nan 8.230 nan 0.000 0.451 84 R N 0.409 120.897 120.500 -0.021 0.000 2.930 84 R HA 0.910 5.245 4.340 -0.008 0.000 0.257 84 R C -1.551 174.766 176.300 0.028 0.000 1.107 84 R CA -0.547 55.551 56.100 -0.003 0.000 0.999 84 R CB 1.695 31.995 30.300 -0.001 0.000 1.209 84 R HN 0.833 nan 8.270 nan 0.000 0.486 85 Q N 1.391 121.199 119.800 0.014 0.000 2.507 85 Q HA 0.209 4.544 4.340 -0.008 0.000 0.248 85 Q C -2.180 173.853 176.000 0.055 0.000 0.941 85 Q CA -0.602 55.222 55.803 0.036 0.000 1.003 85 Q CB 1.160 29.868 28.738 -0.050 0.000 1.517 85 Q HN 0.730 nan 8.270 nan 0.000 0.443 86 N N 2.590 121.414 118.700 0.206 0.000 2.380 86 N HA 0.392 5.127 4.740 -0.008 0.000 0.290 86 N C 0.126 175.874 175.510 0.398 0.000 1.236 86 N CA -0.846 52.369 53.050 0.275 0.000 0.780 86 N CB 0.655 39.277 38.487 0.225 0.000 1.438 86 N HN 0.664 nan 8.380 nan 0.000 0.491 87 I N -0.208 120.552 120.570 0.315 0.000 2.335 87 I HA -0.307 3.859 4.170 -0.008 0.000 0.251 87 I C 1.919 178.106 176.117 0.116 0.000 1.129 87 I CA 1.544 62.903 61.300 0.099 0.000 1.402 87 I CB 0.032 37.959 38.000 -0.122 0.000 1.069 87 I HN 0.633 nan 8.210 nan 0.000 0.424 88 Q N -0.482 119.455 119.800 0.228 0.000 2.245 88 Q HA -0.069 4.266 4.340 -0.008 0.000 0.201 88 Q C 1.999 178.081 176.000 0.137 0.000 0.955 88 Q CA 1.413 57.331 55.803 0.190 0.000 0.870 88 Q CB -0.376 28.503 28.738 0.235 0.000 0.945 88 Q HN 0.377 nan 8.270 nan 0.000 0.461 89 S N 0.903 116.709 115.700 0.177 0.000 2.362 89 S HA -0.107 4.359 4.470 -0.008 0.000 0.221 89 S C 1.739 176.445 174.600 0.177 0.000 1.032 89 S CA 1.133 59.429 58.200 0.160 0.000 0.973 89 S CB -0.403 62.902 63.200 0.175 0.000 0.849 89 S HN 0.664 nan 8.310 nan 0.000 0.465 90 H N 1.534 120.700 119.070 0.160 0.000 2.326 90 H HA 0.134 4.688 4.556 -0.003 0.000 0.301 90 H C 1.717 177.062 175.328 0.028 0.000 1.081 90 H CA 1.564 57.702 56.048 0.149 0.000 1.334 90 H CB -0.335 29.595 29.762 0.280 0.000 1.385 90 H HN 0.247 nan 8.280 nan 0.000 0.504 91 L N -0.773 120.343 121.223 -0.179 0.000 2.307 91 L HA 0.220 4.555 4.340 -0.008 0.000 0.211 91 L C 0.750 177.549 176.870 -0.118 0.000 1.099 91 L CA 0.284 54.970 54.840 -0.256 0.000 0.816 91 L CB -0.261 41.678 42.059 -0.200 0.000 0.952 91 L HN 0.611 nan 8.230 nan 0.000 0.455 92 G N 0.405 109.186 108.800 -0.033 0.000 3.039 92 G HA2 -0.165 3.790 3.960 -0.008 0.000 0.686 92 G HA3 -0.165 3.790 3.960 -0.008 0.000 0.686 92 G C 0.312 175.226 174.900 0.024 0.000 1.066 92 G CA -0.516 44.585 45.100 0.001 0.000 0.774 92 G HN 0.040 nan 8.290 nan 0.000 0.591 93 E N 1.207 121.431 120.200 0.040 0.000 2.055 93 E HA -0.313 4.032 4.350 -0.008 0.000 0.209 93 E C 2.995 179.622 176.600 0.046 0.000 1.036 93 E CA 2.320 58.748 56.400 0.047 0.000 0.849 93 E CB -0.588 29.133 29.700 0.034 0.000 0.767 93 E HN 1.331 nan 8.360 nan 0.000 0.461 94 A N 0.788 123.630 122.820 0.037 0.000 2.032 94 A HA -0.195 4.120 4.320 -0.008 0.000 0.221 94 A C 2.202 179.818 177.584 0.053 0.000 1.165 94 A CA 1.401 53.464 52.037 0.044 0.000 0.645 94 A CB -0.466 18.556 19.000 0.037 0.000 0.807 94 A HN 0.212 nan 8.150 nan 0.000 0.453 95 L N -0.538 120.706 121.223 0.035 0.000 2.131 95 L HA 0.013 4.348 4.340 -0.008 0.000 0.206 95 L C 2.095 178.976 176.870 0.019 0.000 1.087 95 L CA 1.156 56.011 54.840 0.026 0.000 0.767 95 L CB -0.261 41.785 42.059 -0.021 0.000 0.917 95 L HN 0.315 nan 8.230 nan 0.000 0.441 96 I N -0.696 119.896 120.570 0.037 0.000 2.202 96 I HA -0.270 3.895 4.170 -0.008 0.000 0.242 96 I C 2.362 178.530 176.117 0.084 0.000 1.091 96 I CA 1.282 62.624 61.300 0.069 0.000 1.368 96 I CB -1.189 36.910 38.000 0.165 0.000 1.058 96 I HN 0.430 nan 8.210 nan 0.000 0.410 97 Q N 0.315 120.167 119.800 0.088 0.000 2.291 97 Q HA -0.193 4.142 4.340 -0.008 0.000 0.205 97 Q C 1.652 177.728 176.000 0.127 0.000 0.970 97 Q CA 1.153 57.014 55.803 0.097 0.000 0.876 97 Q CB 0.024 28.809 28.738 0.078 0.000 0.935 97 Q HN 0.504 nan 8.270 nan 0.000 0.455 98 D N 0.517 121.000 120.400 0.139 0.000 2.123 98 D HA -0.101 4.534 4.640 -0.008 0.000 0.200 98 D C 1.874 178.339 176.300 0.274 0.000 0.976 98 D CA 0.869 55.013 54.000 0.240 0.000 0.831 98 D CB -0.116 40.854 40.800 0.283 0.000 0.974 98 D HN 0.190 nan 8.370 nan 0.000 0.469 99 L N 0.348 121.587 121.223 0.025 0.000 2.056 99 L HA -0.077 4.258 4.340 -0.008 0.000 0.207 99 L C 2.487 179.390 176.870 0.055 0.000 1.078 99 L CA 0.670 55.379 54.840 -0.217 0.000 0.749 99 L CB -0.273 41.574 42.059 -0.354 0.000 0.901 99 L HN 0.010 nan 8.230 nan 0.000 0.433 100 I N -0.145 120.479 120.570 0.091 0.000 2.113 100 I HA -0.302 3.863 4.170 -0.008 0.000 0.238 100 I C 2.297 178.522 176.117 0.180 0.000 1.070 100 I CA 1.220 62.599 61.300 0.131 0.000 1.332 100 I CB -0.524 37.553 38.000 0.129 0.000 1.044 100 I HN 0.323 nan 8.210 nan 0.000 0.402 101 N N 0.648 119.459 118.700 0.186 0.000 2.021 101 N HA -0.292 4.443 4.740 -0.008 0.000 0.198 101 N C 1.778 177.434 175.510 0.244 0.000 1.041 101 N CA 1.803 54.965 53.050 0.187 0.000 0.862 101 N CB -0.937 37.660 38.487 0.185 0.000 1.048 101 N HN 0.379 nan 8.380 nan 0.000 0.427 102 Y N 1.377 121.833 120.300 0.260 0.000 2.081 102 Y HA -0.307 4.236 4.550 -0.011 0.000 0.280 102 Y C 2.575 178.715 175.900 0.399 0.000 1.163 102 Y CA 1.749 60.065 58.100 0.360 0.000 1.135 102 Y CB -0.652 38.165 38.460 0.595 0.000 0.970 102 Y HN 0.134 nan 8.280 nan 0.000 0.498 103 C N 0.158 119.783 119.300 0.542 0.000 2.413 103 C HA -0.187 4.268 4.460 -0.008 0.000 0.277 103 C C 2.803 177.991 174.990 0.330 0.000 1.265 103 C CA 1.069 60.428 59.018 0.568 0.000 1.752 103 C CB -1.589 26.370 27.740 0.364 0.000 1.998 103 C HN 0.606 nan 8.230 nan 0.000 0.489 104 L N 0.685 122.026 121.223 0.196 0.000 1.994 104 L HA -0.150 4.185 4.340 -0.008 0.000 0.208 104 L C 2.678 179.567 176.870 0.032 0.000 1.071 104 L CA 1.691 56.590 54.840 0.098 0.000 0.745 104 L CB -0.634 41.468 42.059 0.072 0.000 0.892 104 L HN 0.282 nan 8.230 nan 0.000 0.431 105 S N -1.643 114.059 115.700 0.003 0.000 2.406 105 S HA -0.190 4.275 4.470 -0.008 0.000 0.228 105 S C 1.771 176.294 174.600 -0.129 0.000 1.020 105 S CA 0.859 59.016 58.200 -0.072 0.000 0.965 105 S CB -0.299 62.848 63.200 -0.088 0.000 0.798 105 S HN 0.392 nan 8.310 nan 0.000 0.488 106 Y N 1.683 121.787 120.300 -0.326 0.000 2.220 106 Y HA -0.007 4.535 4.550 -0.014 0.000 0.291 106 Y C 1.965 177.664 175.900 -0.335 0.000 1.129 106 Y CA 1.136 58.942 58.100 -0.490 0.000 1.161 106 Y CB -0.114 37.826 38.460 -0.867 0.000 0.997 106 Y HN 0.135 nan 8.280 nan 0.000 0.522 107 I N 0.217 120.887 120.570 0.167 0.000 2.286 107 I HA -0.303 3.862 4.170 -0.008 0.000 0.248 107 I C 2.522 178.657 176.117 0.030 0.000 1.115 107 I CA 1.096 62.500 61.300 0.173 0.000 1.392 107 I CB -0.538 37.592 38.000 0.217 0.000 1.065 107 I HN 0.323 nan 8.210 nan 0.000 0.418 108 A N 0.405 123.193 122.820 -0.053 0.000 2.121 108 A HA -0.127 4.189 4.320 -0.008 0.000 0.218 108 A C 1.541 179.076 177.584 -0.082 0.000 1.154 108 A CA 1.054 53.029 52.037 -0.103 0.000 0.679 108 A CB -0.337 18.594 19.000 -0.115 0.000 0.795 108 A HN 0.335 nan 8.150 nan 0.000 0.458 109 K N 0.144 120.488 120.400 -0.094 0.000 3.127 109 K HA 0.492 4.807 4.320 -0.008 0.000 0.236 109 K C -1.125 175.430 176.600 -0.075 0.000 1.271 109 K CA 0.141 56.357 56.287 -0.120 0.000 1.224 109 K CB 0.087 32.454 32.500 -0.222 0.000 1.482 109 K HN 0.364 nan 8.250 nan 0.000 0.435 110 I N 1.854 122.424 120.570 -0.000 0.000 2.576 110 I HA 0.115 4.280 4.170 -0.008 0.000 0.279 110 I C -0.606 175.560 176.117 0.081 0.000 1.114 110 I CA -0.902 60.435 61.300 0.062 0.000 1.076 110 I CB 1.189 39.278 38.000 0.149 0.000 1.212 110 I HN -0.065 nan 8.210 nan 0.000 0.472 111 K N 6.511 126.945 120.400 0.057 0.000 2.416 111 K HA 0.528 4.843 4.320 -0.008 0.000 0.283 111 K C -0.552 176.110 176.600 0.103 0.000 1.037 111 K CA 0.097 56.423 56.287 0.064 0.000 0.995 111 K CB 1.035 33.558 32.500 0.037 0.000 0.938 111 K HN 0.509 nan 8.250 nan 0.000 0.475 112 L N 3.491 124.790 121.223 0.126 0.000 2.341 112 L HA 0.392 4.728 4.340 -0.008 0.000 0.254 112 L C -1.122 175.831 176.870 0.138 0.000 1.040 112 L CA -1.632 53.311 54.840 0.170 0.000 0.837 112 L CB 1.871 44.094 42.059 0.274 0.000 1.425 112 L HN 0.411 nan 8.230 nan 0.000 0.414 113 P HA 0.038 nan 4.420 nan 0.000 0.225 113 P C -0.497 176.872 177.300 0.116 0.000 1.156 113 P CA 0.919 64.085 63.100 0.110 0.000 0.787 113 P CB 0.547 32.306 31.700 0.098 0.000 0.802 114 K N -0.636 119.855 120.400 0.150 0.000 2.562 114 K HA 0.487 4.803 4.320 -0.008 0.000 0.267 114 K C -0.824 175.860 176.600 0.140 0.000 0.938 114 K CA -0.628 55.735 56.287 0.127 0.000 0.840 114 K CB 2.790 35.356 32.500 0.109 0.000 1.390 114 K HN -0.226 nan 8.250 nan 0.000 0.428 115 K N 1.882 122.363 120.400 0.136 0.000 2.501 115 K HA 0.453 4.768 4.320 -0.008 0.000 0.252 115 K C -0.228 176.464 176.600 0.154 0.000 0.934 115 K CA -0.832 55.575 56.287 0.199 0.000 0.797 115 K CB 2.118 34.806 32.500 0.314 0.000 1.270 115 K HN 0.395 nan 8.250 nan 0.000 0.431 116 R N 0.462 120.987 120.500 0.041 0.000 2.420 116 R HA 0.472 4.808 4.340 -0.008 0.000 0.126 116 R C 0.481 176.727 176.300 -0.090 0.000 1.871 116 R CA -0.162 55.925 56.100 -0.022 0.000 1.558 116 R CB 0.096 30.339 30.300 -0.095 0.000 1.338 116 R HN 0.744 nan 8.270 nan 0.000 0.471 117 G N -0.946 107.607 108.800 -0.412 0.000 2.721 117 G HA2 0.369 4.324 3.960 -0.008 0.000 0.296 117 G HA3 0.369 4.324 3.960 -0.008 0.000 0.296 117 G C -1.156 173.365 174.900 -0.632 0.000 1.383 117 G CA 0.029 44.877 45.100 -0.421 0.000 0.788 117 G HN 0.142 nan 8.290 nan 0.000 0.500 118 T N 0.188 114.582 114.554 -0.268 0.000 3.704 118 T HA -0.218 4.127 4.350 -0.008 0.000 0.388 118 T C 0.841 175.384 174.700 -0.262 0.000 0.763 118 T CA 1.299 63.297 62.100 -0.169 0.000 2.005 118 T CB -1.513 67.267 68.868 -0.147 0.000 1.752 118 T HN 0.532 nan 8.240 nan 0.000 0.747 119 F N 0.116 120.052 119.950 -0.023 0.000 2.502 119 F HA 0.306 4.828 4.527 -0.008 0.000 0.298 119 F C 1.456 177.227 175.800 -0.048 0.000 1.111 119 F CA 0.458 58.439 58.000 -0.031 0.000 1.445 119 F CB 0.297 39.300 39.000 0.005 0.000 1.081 119 F HN 0.435 nan 8.300 nan 0.000 0.558 120 I N -0.016 120.624 120.570 0.117 0.000 2.534 120 I HA 0.198 4.364 4.170 -0.008 0.000 0.286 120 I C -0.708 175.435 176.117 0.045 0.000 1.094 120 I CA -0.619 60.713 61.300 0.053 0.000 1.055 120 I CB 2.253 40.315 38.000 0.103 0.000 1.225 120 I HN -0.140 nan 8.210 nan 0.000 0.435 121 E N 5.649 125.848 120.200 -0.002 0.000 2.195 121 E HA 0.458 4.804 4.350 -0.008 0.000 0.271 121 E C -1.806 174.837 176.600 0.071 0.000 0.923 121 E CA -0.647 55.771 56.400 0.030 0.000 0.790 121 E CB 2.174 31.860 29.700 -0.023 0.000 1.155 121 E HN 0.440 nan 8.360 nan 0.000 0.402 122 F N 4.553 124.492 119.950 -0.018 0.000 2.375 122 F HA 0.439 4.959 4.527 -0.012 0.000 0.361 122 F C -0.467 175.337 175.800 0.006 0.000 1.117 122 F CA -0.790 57.205 58.000 -0.007 0.000 1.037 122 F CB 0.537 39.538 39.000 0.002 0.000 1.192 122 F HN 0.322 nan 8.300 nan 0.000 0.452 123 R N 3.636 124.037 120.500 -0.164 0.000 2.643 123 R HA 0.300 4.635 4.340 -0.008 0.000 0.272 123 R C 0.924 177.175 176.300 -0.081 0.000 0.995 123 R CA -0.686 55.390 56.100 -0.040 0.000 1.032 123 R CB 0.744 31.011 30.300 -0.054 0.000 1.126 123 R HN 0.629 nan 8.270 nan 0.000 0.505 124 N N 0.399 119.140 118.700 0.069 0.000 2.011 124 N HA -0.153 4.583 4.740 -0.008 0.000 0.199 124 N C 1.041 176.603 175.510 0.086 0.000 1.047 124 N CA 1.840 54.961 53.050 0.118 0.000 0.863 124 N CB -0.304 38.240 38.487 0.096 0.000 1.056 124 N HN 0.664 nan 8.380 nan 0.000 0.427 128 N N 3.099 121.685 118.700 -0.191 0.000 2.415 128 N HA 0.314 5.050 4.740 -0.008 0.000 0.250 128 N C -0.201 175.131 175.510 -0.297 0.000 1.127 128 N CA -0.064 52.858 53.050 -0.213 0.000 0.945 128 N CB 1.156 39.567 38.487 -0.127 0.000 1.196 128 N HN 0.292 nan 8.380 nan 0.000 0.499 129 V N 2.080 121.660 119.914 -0.556 0.000 3.882 129 V HA 0.543 4.658 4.120 -0.008 0.000 0.271 129 V C 0.634 176.390 176.094 -0.564 0.000 1.026 129 V CA -0.624 61.294 62.300 -0.638 0.000 0.841 129 V CB 0.772 31.915 31.823 -1.134 0.000 1.206 129 V HN 0.809 nan 8.190 nan 0.000 0.404 130 S N -1.060 114.375 115.700 -0.442 0.000 2.999 130 S HA 0.076 4.541 4.470 -0.008 0.000 0.275 130 S C -2.664 172.003 174.600 0.112 0.000 0.465 130 S CA -0.417 57.705 58.200 -0.130 0.000 0.561 130 S CB 0.267 63.362 63.200 -0.175 0.000 0.767 130 S HN 0.413 nan 8.310 nan 0.000 0.678 131 P HA 0.044 nan 4.420 nan 0.000 0.221 131 P C 1.320 178.784 177.300 0.272 0.000 1.145 131 P CA 0.697 64.004 63.100 0.346 0.000 0.795 131 P CB 0.133 32.083 31.700 0.417 0.000 0.775 132 I N -3.465 117.113 120.570 0.012 0.000 3.081 132 I HA 0.249 4.414 4.170 -0.008 0.000 0.274 132 I C 1.077 177.053 176.117 -0.235 0.000 1.178 132 I CA 0.852 62.087 61.300 -0.110 0.000 1.460 132 I CB 0.301 37.881 38.000 -0.700 0.000 1.137 132 I HN 0.066 nan 8.210 nan 0.000 0.443 133 G N 0.914 109.475 108.800 -0.400 0.000 2.217 133 G HA2 -0.090 3.866 3.960 -0.008 0.000 0.126 133 G HA3 -0.090 3.866 3.960 -0.008 0.000 0.126 133 G C 0.303 174.938 174.900 -0.441 0.000 1.293 133 G CA 0.065 44.673 45.100 -0.819 0.000 1.219 133 G HN 0.256 nan 8.290 nan 0.000 0.477 134 R N -1.337 118.935 120.500 -0.381 0.000 2.073 134 R HA 0.089 4.425 4.340 -0.008 0.000 0.091 134 R C 1.815 178.013 176.300 -0.171 0.000 0.842 134 R CA 1.468 57.431 56.100 -0.229 0.000 2.683 134 R CB -0.797 29.393 30.300 -0.184 0.000 1.313 134 R HN 0.973 nan 8.270 nan 0.000 0.513 135 S N -0.066 115.522 115.700 -0.186 0.000 2.605 135 S HA 0.197 4.662 4.470 -0.008 0.000 0.217 135 S C 0.698 175.239 174.600 -0.098 0.000 0.958 135 S CA -0.386 57.743 58.200 -0.119 0.000 0.919 135 S CB -0.525 62.613 63.200 -0.103 0.000 0.780 135 S HN 0.320 nan 8.310 nan 0.000 0.507 136 C N 4.005 123.234 119.300 -0.118 0.000 2.568 136 C HA 0.270 4.725 4.460 -0.008 0.000 0.401 136 C C 1.863 176.833 174.990 -0.033 0.000 1.338 136 C CA 0.240 59.215 59.018 -0.072 0.000 1.721 136 C CB -0.587 27.111 27.740 -0.070 0.000 2.624 136 C HN 0.828 nan 8.230 nan 0.000 0.614 137 S N 2.604 118.299 115.700 -0.008 0.000 2.602 137 S HA 0.018 4.484 4.470 -0.008 0.000 0.257 137 S C 1.070 175.678 174.600 0.014 0.000 1.250 137 S CA 0.184 58.386 58.200 0.003 0.000 0.986 137 S CB 0.218 63.426 63.200 0.013 0.000 1.040 137 S HN 0.853 nan 8.310 nan 0.000 0.562 138 Q N 0.553 120.364 119.800 0.018 0.000 1.994 138 Q HA -0.091 4.245 4.340 -0.008 0.000 0.198 138 Q C 1.929 177.954 176.000 0.041 0.000 0.976 138 Q CA 1.946 57.764 55.803 0.024 0.000 0.828 138 Q CB -0.743 28.008 28.738 0.020 0.000 0.894 138 Q HN 0.816 nan 8.270 nan 0.000 0.432 139 E N 0.783 121.008 120.200 0.042 0.000 2.150 139 E HA -0.131 4.214 4.350 -0.008 0.000 0.193 139 E C 1.933 178.576 176.600 0.072 0.000 0.985 139 E CA 1.165 57.597 56.400 0.053 0.000 0.814 139 E CB -0.030 29.696 29.700 0.044 0.000 0.752 139 E HN 0.450 nan 8.360 nan 0.000 0.466 140 E N 0.332 120.572 120.200 0.067 0.000 2.077 140 E HA -0.182 4.163 4.350 -0.008 0.000 0.193 140 E C 2.119 178.797 176.600 0.131 0.000 0.989 140 E CA 0.990 57.443 56.400 0.088 0.000 0.800 140 E CB -0.054 29.679 29.700 0.055 0.000 0.746 140 E HN 0.090 nan 8.360 nan 0.000 0.452 141 R N 0.662 121.224 120.500 0.103 0.000 2.073 141 R HA -0.149 4.186 4.340 -0.008 0.000 0.234 141 R C 2.156 178.584 176.300 0.213 0.000 1.134 141 R CA 1.281 57.462 56.100 0.135 0.000 0.952 141 R CB -0.113 30.225 30.300 0.063 0.000 0.850 141 R HN 0.098 nan 8.270 nan 0.000 0.433 142 I N 1.548 122.218 120.570 0.166 0.000 2.226 142 I HA -0.232 3.933 4.170 -0.008 0.000 0.245 142 I C 2.369 178.604 176.117 0.197 0.000 1.100 142 I CA 1.490 62.910 61.300 0.200 0.000 1.374 142 I CB -1.308 36.773 38.000 0.134 0.000 1.057 142 I HN 0.436 nan 8.210 nan 0.000 0.413 143 E N 0.884 121.177 120.200 0.155 0.000 2.021 143 E HA -0.324 4.022 4.350 -0.008 0.000 0.200 143 E C 2.399 179.080 176.600 0.135 0.000 1.015 143 E CA 1.846 58.318 56.400 0.121 0.000 0.824 143 E CB -0.446 29.325 29.700 0.118 0.000 0.762 143 E HN 0.302 nan 8.360 nan 0.000 0.454 144 F N 0.258 120.266 119.950 0.096 0.000 2.161 144 F HA -0.256 4.266 4.527 -0.008 0.000 0.300 144 F C 2.175 178.065 175.800 0.149 0.000 1.089 144 F CA 1.755 59.820 58.000 0.109 0.000 1.282 144 F CB -0.388 38.679 39.000 0.112 0.000 1.010 144 F HN 0.231 nan 8.300 nan 0.000 0.485 145 Y N 1.922 122.304 120.300 0.136 0.000 2.145 145 Y HA -0.219 4.326 4.550 -0.008 0.000 0.286 145 Y C 2.524 178.387 175.900 -0.062 0.000 1.145 145 Y CA 2.056 60.192 58.100 0.061 0.000 1.148 145 Y CB -1.033 37.493 38.460 0.109 0.000 0.981 145 Y HN 0.437 nan 8.280 nan 0.000 0.507 146 E N -0.619 119.473 120.200 -0.180 0.000 2.153 146 E HA -0.216 4.129 4.350 -0.008 0.000 0.194 146 E C 2.062 178.500 176.600 -0.270 0.000 0.988 146 E CA 1.447 57.683 56.400 -0.274 0.000 0.811 146 E CB -0.785 28.849 29.700 -0.110 0.000 0.746 146 E HN 0.465 nan 8.360 nan 0.000 0.466 147 L N 1.915 122.980 121.223 -0.263 0.000 2.093 147 L HA -0.075 4.260 4.340 -0.008 0.000 0.208 147 L C 1.759 178.403 176.870 -0.376 0.000 1.085 147 L CA 2.129 56.794 54.840 -0.291 0.000 0.755 147 L CB -0.311 41.566 42.059 -0.303 0.000 0.904 147 L HN 0.066 nan 8.230 nan 0.000 0.435 148 D N -1.348 118.737 120.400 -0.525 0.000 2.363 148 D HA -0.116 4.520 4.640 -0.008 0.000 0.220 148 D C 1.922 178.077 176.300 -0.241 0.000 0.994 148 D CA 0.393 54.155 54.000 -0.397 0.000 0.890 148 D CB 0.175 40.768 40.800 -0.345 0.000 0.906 148 D HN 0.124 nan 8.370 nan 0.000 0.530 149 K N 0.434 120.648 120.400 -0.311 0.000 1.978 149 K HA -0.114 4.201 4.320 -0.008 0.000 0.214 149 K C 1.879 178.385 176.600 -0.156 0.000 1.049 149 K CA 1.177 57.304 56.287 -0.267 0.000 0.939 149 K CB -0.120 32.195 32.500 -0.308 0.000 0.721 149 K HN 0.242 nan 8.250 nan 0.000 0.441 150 K N 0.430 120.745 120.400 -0.142 0.000 2.243 150 K HA -0.016 4.299 4.320 -0.008 0.000 0.201 150 K C 1.900 178.454 176.600 -0.078 0.000 1.051 150 K CA 0.518 56.749 56.287 -0.094 0.000 0.970 150 K CB 0.185 32.636 32.500 -0.083 0.000 0.755 150 K HN 0.057 nan 8.250 nan 0.000 0.465 151 E N 1.012 121.153 120.200 -0.097 0.000 2.112 151 E HA -0.085 4.261 4.350 -0.008 0.000 0.190 151 E C 0.111 176.687 176.600 -0.040 0.000 0.979 151 E CA 0.473 56.832 56.400 -0.069 0.000 0.814 151 E CB -0.334 29.310 29.700 -0.094 0.000 0.762 151 E HN 0.198 nan 8.360 nan 0.000 0.460 152 N N 0.304 118.976 118.700 -0.048 0.000 2.727 152 N HA -0.185 4.551 4.740 -0.008 0.000 0.249 152 N C 0.604 176.135 175.510 0.034 0.000 1.048 152 N CA 0.372 53.418 53.050 -0.007 0.000 0.714 152 N CB -0.842 37.639 38.487 -0.011 0.000 0.959 152 N HN 0.123 nan 8.380 nan 0.000 0.544 153 I N -0.291 120.319 120.570 0.065 0.000 2.194 153 I HA -0.283 3.882 4.170 -0.008 0.000 0.246 153 I C 2.321 178.546 176.117 0.180 0.000 1.093 153 I CA 1.628 63.018 61.300 0.151 0.000 1.355 153 I CB -0.547 37.599 38.000 0.244 0.000 1.046 153 I HN 0.404 nan 8.210 nan 0.000 0.413 154 R N 0.180 120.783 120.500 0.171 0.000 2.073 154 R HA -0.199 4.136 4.340 -0.008 0.000 0.234 154 R C 2.243 178.459 176.300 -0.140 0.000 1.134 154 R CA 1.379 57.513 56.100 0.056 0.000 0.952 154 R CB -0.434 29.944 30.300 0.130 0.000 0.850 154 R HN 0.457 nan 8.270 nan 0.000 0.433 155 Q N 1.245 121.001 119.800 -0.074 0.000 2.226 155 Q HA -0.195 4.140 4.340 -0.008 0.000 0.204 155 Q C 2.008 177.959 176.000 -0.083 0.000 0.975 155 Q CA 1.478 57.215 55.803 -0.111 0.000 0.866 155 Q CB 0.082 28.787 28.738 -0.055 0.000 0.915 155 Q HN 0.180 nan 8.270 nan 0.000 0.440 156 K N -0.622 119.777 120.400 -0.002 0.000 2.097 156 K HA -0.163 4.153 4.320 -0.008 0.000 0.206 156 K C 1.786 178.454 176.600 0.113 0.000 1.049 156 K CA 1.124 57.446 56.287 0.059 0.000 0.933 156 K CB -0.146 32.417 32.500 0.105 0.000 0.717 156 K HN 0.206 nan 8.250 nan 0.000 0.442 157 F N 1.068 120.915 119.950 -0.171 0.000 2.262 157 F HA 0.034 4.552 4.527 -0.015 0.000 0.292 157 F C 1.628 177.140 175.800 -0.480 0.000 1.081 157 F CA 0.282 58.066 58.000 -0.361 0.000 1.355 157 F CB -0.363 38.358 39.000 -0.464 0.000 1.069 157 F HN -0.237 nan 8.300 nan 0.000 0.506 158 V N 0.727 120.314 119.914 -0.545 0.000 3.330 158 V HA -0.163 3.952 4.120 -0.008 0.000 0.273 158 V C 2.190 177.907 176.094 -0.628 0.000 1.179 158 V CA 1.277 63.073 62.300 -0.840 0.000 1.174 158 V CB -1.572 29.762 31.823 -0.815 0.000 0.794 158 V HN 0.400 nan 8.190 nan 0.000 0.527 159 A N -0.373 122.256 122.820 -0.318 0.000 1.963 159 A HA 0.006 4.322 4.320 -0.008 0.000 0.207 159 A C 1.935 179.444 177.584 -0.125 0.000 1.243 159 A CA 0.685 52.600 52.037 -0.202 0.000 0.728 159 A CB -0.137 18.808 19.000 -0.093 0.000 0.895 159 A HN 0.486 nan 8.150 nan 0.000 0.467 160 D N 0.659 121.064 120.400 0.008 0.000 2.178 160 D HA -0.108 4.527 4.640 -0.008 0.000 0.202 160 D C 1.896 178.236 176.300 0.067 0.000 0.974 160 D CA 0.853 54.929 54.000 0.126 0.000 0.841 160 D CB -0.241 40.789 40.800 0.383 0.000 0.953 160 D HN 0.395 nan 8.370 nan 0.000 0.478 161 L N 0.574 121.787 121.223 -0.016 0.000 2.046 161 L HA -0.113 4.223 4.340 -0.008 0.000 0.208 161 L C 2.721 179.583 176.870 -0.013 0.000 1.077 161 L CA 0.840 55.664 54.840 -0.028 0.000 0.747 161 L CB -0.234 41.578 42.059 -0.413 0.000 0.896 161 L HN -0.072 nan 8.230 nan 0.000 0.432 162 R N 0.292 120.594 120.500 -0.331 0.000 2.159 162 R HA -0.224 4.111 4.340 -0.008 0.000 0.237 162 R C 2.194 178.513 176.300 0.031 0.000 1.131 162 R CA 1.555 57.618 56.100 -0.062 0.000 0.982 162 R CB 0.019 30.226 30.300 -0.155 0.000 0.868 162 R HN 0.298 nan 8.270 nan 0.000 0.453 163 K N 0.293 120.678 120.400 -0.025 0.000 2.017 163 K HA -0.154 4.162 4.320 -0.008 0.000 0.207 163 K C 1.809 178.344 176.600 -0.109 0.000 1.035 163 K CA 1.322 57.584 56.287 -0.041 0.000 0.947 163 K CB -0.136 32.341 32.500 -0.037 0.000 0.749 163 K HN -0.082 nan 8.250 nan 0.000 0.443 164 E N -0.109 119.953 120.200 -0.231 0.000 2.333 164 E HA -0.170 4.176 4.350 -0.008 0.000 0.200 164 E C 0.336 176.440 176.600 -0.827 0.000 1.010 164 E CA 1.386 57.452 56.400 -0.556 0.000 0.841 164 E CB -0.043 29.137 29.700 -0.867 0.000 0.757 164 E HN 0.395 nan 8.360 nan 0.000 0.508 165 F N -0.862 119.038 119.950 -0.083 0.000 2.775 165 F HA 0.481 5.018 4.527 0.017 0.000 0.313 165 F C 0.356 176.158 175.800 0.005 0.000 1.121 165 F CA -0.210 57.772 58.000 -0.031 0.000 1.206 165 F CB 0.004 39.008 39.000 0.006 0.000 1.052 165 F HN -0.039 nan 8.300 nan 0.000 0.524 166 A N 0.590 123.462 122.820 0.087 0.000 2.545 166 A HA 0.411 4.727 4.320 -0.008 0.000 0.253 166 A C 1.466 179.080 177.584 0.049 0.000 1.074 166 A CA 1.130 53.209 52.037 0.069 0.000 0.760 166 A CB -0.795 18.218 19.000 0.021 0.000 1.005 166 A HN 1.110 nan 8.150 nan 0.000 0.506 167 G N 2.215 111.045 108.800 0.051 0.000 2.179 167 G HA2 -0.161 3.794 3.960 -0.008 0.000 0.220 167 G HA3 -0.161 3.794 3.960 -0.008 0.000 0.220 167 G C 0.587 175.501 174.900 0.022 0.000 0.990 167 G CA 0.265 45.381 45.100 0.028 0.000 0.646 167 G HN 0.625 nan 8.290 nan 0.000 0.517 168 K N 0.869 121.289 120.400 0.034 0.000 2.469 168 K HA 0.375 4.691 4.320 -0.008 0.000 0.201 168 K C 1.593 178.161 176.600 -0.053 0.000 1.028 168 K CA 0.390 56.678 56.287 0.003 0.000 1.170 168 K CB 0.121 32.646 32.500 0.041 0.000 0.874 168 K HN 1.405 nan 8.250 nan 0.000 0.507 169 G N 1.851 110.627 108.800 -0.039 0.000 2.305 169 G HA2 -0.263 3.693 3.960 -0.008 0.000 0.287 169 G HA3 -0.263 3.693 3.960 -0.008 0.000 0.287 169 G C -0.124 174.701 174.900 -0.125 0.000 1.036 169 G CA 0.159 45.228 45.100 -0.052 0.000 0.887 169 G HN 0.266 nan 8.290 nan 0.000 0.505 170 L N 0.102 121.219 121.223 -0.177 0.000 2.317 170 L HA 0.645 4.980 4.340 -0.008 0.000 0.281 170 L C 0.343 176.938 176.870 -0.458 0.000 1.024 170 L CA -0.758 53.856 54.840 -0.377 0.000 0.810 170 L CB 2.131 43.895 42.059 -0.491 0.000 1.240 170 L HN 0.121 nan 8.230 nan 0.000 0.427 171 T N 1.911 116.101 114.554 -0.607 0.000 2.829 171 T HA 0.613 4.959 4.350 -0.008 0.000 0.280 171 T C -0.575 173.482 174.700 -1.070 0.000 0.999 171 T CA -0.328 61.432 62.100 -0.566 0.000 0.983 171 T CB 1.146 69.876 68.868 -0.231 0.000 0.968 171 T HN 0.079 nan 8.240 nan 0.000 0.446 172 F N 1.031 120.724 119.950 -0.428 0.000 2.509 172 F HA 0.731 5.248 4.527 -0.016 0.000 0.334 172 F C 0.854 176.464 175.800 -0.316 0.000 1.060 172 F CA -0.764 56.997 58.000 -0.399 0.000 0.997 172 F CB 1.838 40.680 39.000 -0.264 0.000 1.271 172 F HN 0.464 nan 8.300 nan 0.000 0.488 173 S N 1.524 117.236 115.700 0.021 0.000 2.584 173 S HA 0.490 4.955 4.470 -0.008 0.000 0.282 173 S C -1.300 173.391 174.600 0.151 0.000 1.138 173 S CA -0.540 57.701 58.200 0.068 0.000 0.987 173 S CB 0.188 63.455 63.200 0.110 0.000 1.137 173 S HN 0.491 nan 8.310 nan 0.000 0.457 174 I N 4.329 124.961 120.570 0.103 0.000 2.325 174 I HA 0.613 4.779 4.170 -0.008 0.000 0.291 174 I C 0.924 177.118 176.117 0.128 0.000 1.019 174 I CA -0.241 61.140 61.300 0.135 0.000 1.302 174 I CB 1.318 39.349 38.000 0.051 0.000 1.401 174 I HN 0.696 nan 8.210 nan 0.000 0.485 175 G N 3.132 112.019 108.800 0.145 0.000 2.690 175 G HA2 0.648 4.603 3.960 -0.008 0.000 0.291 175 G HA3 0.648 4.603 3.960 -0.008 0.000 0.291 175 G C -0.264 174.682 174.900 0.076 0.000 1.403 175 G CA -0.176 44.984 45.100 0.099 0.000 0.864 175 G HN 0.963 nan 8.290 nan 0.000 0.480 176 G N -0.108 108.706 108.800 0.024 0.000 2.601 176 G HA2 -0.232 3.724 3.960 -0.008 0.000 0.252 176 G HA3 -0.232 3.724 3.960 -0.008 0.000 0.252 176 G C 0.704 175.543 174.900 -0.102 0.000 1.294 176 G CA 0.827 45.898 45.100 -0.049 0.000 0.912 176 G HN 0.909 nan 8.290 nan 0.000 0.574 177 Q N -0.380 119.321 119.800 -0.165 0.000 2.350 177 Q HA 0.309 4.645 4.340 -0.008 0.000 0.225 177 Q C 2.095 178.243 176.000 0.246 0.000 0.878 177 Q CA 0.903 56.606 55.803 -0.167 0.000 0.935 177 Q CB 0.600 29.057 28.738 -0.469 0.000 1.099 177 Q HN 0.773 nan 8.270 nan 0.000 0.527 178 I N -3.253 117.400 120.570 0.138 0.000 4.770 178 I HA 0.240 4.406 4.170 -0.008 0.000 0.327 178 I C 0.602 176.742 176.117 0.038 0.000 1.271 178 I CA -0.027 61.326 61.300 0.088 0.000 1.320 178 I CB 0.051 38.000 38.000 -0.085 0.000 1.319 178 I HN -0.054 nan 8.210 nan 0.000 0.462 179 S N 1.967 117.693 115.700 0.044 0.000 2.648 179 S HA 0.833 5.299 4.470 -0.008 0.000 0.305 179 S C -0.742 173.930 174.600 0.121 0.000 1.094 179 S CA -0.501 57.694 58.200 -0.007 0.000 0.983 179 S CB 2.275 65.413 63.200 -0.104 0.000 1.101 179 S HN 0.340 nan 8.310 nan 0.000 0.514 180 F N -0.943 118.999 119.950 -0.012 0.000 2.574 180 F HA 0.682 5.202 4.527 -0.012 0.000 0.313 180 F C -1.254 174.524 175.800 -0.036 0.000 1.130 180 F CA -1.080 56.912 58.000 -0.014 0.000 0.936 180 F CB 0.872 39.858 39.000 -0.024 0.000 1.219 180 F HN 0.371 nan 8.300 nan 0.000 0.445 181 D N 2.884 123.359 120.400 0.126 0.000 2.304 181 D HA 0.516 5.152 4.640 -0.008 0.000 0.247 181 D C -0.405 175.841 176.300 -0.090 0.000 1.089 181 D CA -0.187 53.834 54.000 0.035 0.000 0.910 181 D CB 2.360 43.282 40.800 0.203 0.000 1.199 181 D HN 0.438 nan 8.370 nan 0.000 0.426 182 V N 1.767 121.551 119.914 -0.217 0.000 2.735 182 V HA 0.724 4.839 4.120 -0.008 0.000 0.310 182 V C -0.646 175.194 176.094 -0.423 0.000 1.061 182 V CA -0.805 61.189 62.300 -0.510 0.000 0.913 182 V CB 1.242 32.844 31.823 -0.369 0.000 1.005 182 V HN 0.578 nan 8.190 nan 0.000 0.428 183 F N 2.301 122.014 119.950 -0.394 0.000 2.769 183 F HA 0.726 5.249 4.527 -0.006 0.000 0.313 183 F C -3.401 172.124 175.800 -0.458 0.000 1.146 183 F CA -2.734 55.042 58.000 -0.372 0.000 0.934 183 F CB 0.770 39.654 39.000 -0.194 0.000 1.283 183 F HN 0.263 nan 8.300 nan 0.000 0.443 184 P HA 0.100 nan 4.420 nan 0.000 0.268 184 P C -0.737 176.438 177.300 -0.208 0.000 1.208 184 P CA 0.192 62.964 63.100 -0.546 0.000 0.777 184 P CB 0.499 31.405 31.700 -1.323 0.000 0.875 185 D N 1.538 121.889 120.400 -0.082 0.000 2.493 185 D HA 0.192 4.827 4.640 -0.008 0.000 0.240 185 D C 1.643 178.065 176.300 0.203 0.000 1.142 185 D CA 1.701 55.746 54.000 0.076 0.000 0.872 185 D CB -0.163 40.666 40.800 0.049 0.000 1.173 185 D HN 0.679 nan 8.370 nan 0.000 0.467 186 G N 1.976 110.908 108.800 0.220 0.000 2.179 186 G HA2 -0.286 3.670 3.960 -0.008 0.000 0.260 186 G HA3 -0.286 3.670 3.960 -0.008 0.000 0.260 186 G C 0.246 175.318 174.900 0.287 0.000 0.977 186 G CA -0.251 44.977 45.100 0.212 0.000 0.641 186 G HN 0.472 nan 8.290 nan 0.000 0.533 187 W N 3.593 124.835 121.300 -0.097 0.000 2.423 187 W HA 0.385 5.046 4.660 0.001 0.000 0.447 187 W C 0.885 177.125 176.519 -0.465 0.000 0.711 187 W CA -0.457 56.723 57.345 -0.274 0.000 2.283 187 W CB -0.559 28.702 29.460 -0.331 0.000 0.914 187 W HN 0.516 nan 8.180 nan 0.000 0.641 188 D N -1.509 118.795 120.400 -0.159 0.000 2.624 188 D HA 0.196 4.831 4.640 -0.008 0.000 0.257 188 D C 0.972 177.200 176.300 -0.120 0.000 1.167 188 D CA -0.632 53.237 54.000 -0.219 0.000 1.086 188 D CB 0.894 41.593 40.800 -0.169 0.000 1.210 188 D HN -0.103 nan 8.370 nan 0.000 0.631 189 K N -0.364 119.990 120.400 -0.076 0.000 2.281 189 K HA -0.110 4.206 4.320 -0.008 0.000 0.203 189 K C 2.078 178.596 176.600 -0.137 0.000 1.046 189 K CA 0.774 57.027 56.287 -0.058 0.000 0.938 189 K CB -0.078 32.420 32.500 -0.004 0.000 0.737 189 K HN 0.257 nan 8.250 nan 0.000 0.458 190 R N -0.267 120.143 120.500 -0.150 0.000 2.193 190 R HA -0.171 4.165 4.340 -0.008 0.000 0.229 190 R C 1.977 178.143 176.300 -0.223 0.000 1.110 190 R CA 1.045 57.030 56.100 -0.191 0.000 0.988 190 R CB -0.303 29.912 30.300 -0.142 0.000 0.871 190 R HN 0.279 nan 8.270 nan 0.000 0.458 191 Y N 1.038 121.149 120.300 -0.316 0.000 2.207 191 Y HA -0.367 4.178 4.550 -0.008 0.000 0.287 191 Y C 2.627 178.191 175.900 -0.560 0.000 1.156 191 Y CA 1.630 59.473 58.100 -0.429 0.000 1.182 191 Y CB -0.370 37.782 38.460 -0.513 0.000 0.979 191 Y HN 0.299 nan 8.280 nan 0.000 0.521 192 C N -0.534 118.480 119.300 -0.475 0.000 2.435 192 C HA -0.126 4.330 4.460 -0.008 0.000 0.279 192 C C 2.476 176.949 174.990 -0.863 0.000 1.321 192 C CA 0.620 59.130 59.018 -0.847 0.000 1.752 192 C CB -1.727 25.498 27.740 -0.859 0.000 1.959 192 C HN 0.599 nan 8.230 nan 0.000 0.500 193 L N 1.884 122.771 121.223 -0.560 0.000 2.197 193 L HA -0.215 4.120 4.340 -0.008 0.000 0.215 193 L C 3.196 179.808 176.870 -0.431 0.000 1.095 193 L CA 2.232 56.823 54.840 -0.415 0.000 0.764 193 L CB -0.739 41.135 42.059 -0.309 0.000 0.897 193 L HN 0.586 nan 8.230 nan 0.000 0.436 194 R N -0.970 119.159 120.500 -0.618 0.000 2.285 194 R HA -0.128 4.207 4.340 -0.008 0.000 0.213 194 R C 1.187 177.220 176.300 -0.444 0.000 1.068 194 R CA 1.039 56.800 56.100 -0.565 0.000 1.004 194 R CB -0.423 29.419 30.300 -0.763 0.000 0.873 194 R HN 0.456 nan 8.270 nan 0.000 0.467 195 H N 0.309 119.177 119.070 -0.336 0.000 2.586 195 H HA 0.128 4.679 4.556 -0.008 0.000 0.273 195 H C 1.517 176.781 175.328 -0.107 0.000 0.997 195 H CA 0.729 56.681 56.048 -0.159 0.000 1.177 195 H CB 1.182 30.888 29.762 -0.093 0.000 1.471 195 H HN 0.290 nan 8.280 nan 0.000 0.538 196 V N -1.763 118.095 119.914 -0.093 0.000 3.485 196 V HA 0.118 4.233 4.120 -0.008 0.000 0.280 196 V C 1.222 177.369 176.094 0.089 0.000 1.495 196 V CA 0.174 62.447 62.300 -0.045 0.000 1.018 196 V CB 0.288 31.985 31.823 -0.208 0.000 0.818 196 V HN 0.221 nan 8.190 nan 0.000 0.436 197 E N 1.008 121.201 120.200 -0.011 0.000 2.445 197 E HA 0.144 4.489 4.350 -0.008 0.000 0.189 197 E C 0.481 177.077 176.600 -0.006 0.000 1.069 197 E CA 0.361 56.757 56.400 -0.007 0.000 0.871 197 E CB -0.271 29.386 29.700 -0.071 0.000 0.991 197 E HN 0.636 nan 8.360 nan 0.000 0.481 198 N N 0.679 119.384 118.700 0.008 0.000 2.184 198 N HA 0.032 4.767 4.740 -0.008 0.000 0.234 198 N C -0.346 175.141 175.510 -0.038 0.000 1.282 198 N CA -0.003 53.038 53.050 -0.014 0.000 0.877 198 N CB 0.869 39.353 38.487 -0.004 0.000 1.184 198 N HN 0.103 nan 8.380 nan 0.000 0.510 199 D N 0.404 120.751 120.400 -0.088 0.000 2.368 199 D HA 0.171 4.807 4.640 -0.008 0.000 0.218 199 D C 0.997 177.000 176.300 -0.496 0.000 1.112 199 D CA 0.114 53.977 54.000 -0.228 0.000 0.834 199 D CB 0.521 41.245 40.800 -0.128 0.000 0.953 199 D HN 0.313 nan 8.370 nan 0.000 0.505 200 G N 1.267 109.860 108.800 -0.345 0.000 2.204 200 G HA2 -0.284 3.672 3.960 -0.008 0.000 0.244 200 G HA3 -0.284 3.672 3.960 -0.008 0.000 0.244 200 G C -0.446 174.280 174.900 -0.290 0.000 1.062 200 G CA -0.427 44.507 45.100 -0.277 0.000 0.798 200 G HN 0.227 nan 8.290 nan 0.000 0.496 201 Y N -0.387 119.928 120.300 0.026 0.000 2.327 201 Y HA 0.574 5.119 4.550 -0.008 0.000 0.336 201 Y C 1.436 177.333 175.900 -0.005 0.000 1.035 201 Y CA -0.967 57.147 58.100 0.023 0.000 1.165 201 Y CB 1.463 39.938 38.460 0.024 0.000 1.181 201 Y HN 0.011 nan 8.280 nan 0.000 0.494 202 K N 0.618 121.109 120.400 0.151 0.000 2.228 202 K HA 0.096 4.411 4.320 -0.008 0.000 0.202 202 K C -0.038 176.578 176.600 0.026 0.000 1.051 202 K CA 0.764 57.093 56.287 0.069 0.000 0.960 202 K CB 0.251 32.789 32.500 0.063 0.000 0.743 202 K HN 0.582 nan 8.250 nan 0.000 0.458 203 T N 0.145 114.713 114.554 0.023 0.000 2.886 203 T HA 0.546 4.891 4.350 -0.008 0.000 0.292 203 T C -0.617 173.949 174.700 -0.223 0.000 1.012 203 T CA -0.593 61.410 62.100 -0.161 0.000 0.982 203 T CB 1.769 70.479 68.868 -0.263 0.000 1.018 203 T HN -0.121 nan 8.240 nan 0.000 0.451 204 I N 3.419 123.800 120.570 -0.316 0.000 2.448 204 I HA 0.337 4.503 4.170 -0.008 0.000 0.281 204 I C -0.969 174.978 176.117 -0.282 0.000 1.027 204 I CA -0.870 60.284 61.300 -0.244 0.000 1.111 204 I CB 0.937 38.845 38.000 -0.152 0.000 1.236 204 I HN 0.605 nan 8.210 nan 0.000 0.452 205 Y N 5.529 125.813 120.300 -0.026 0.000 2.301 205 Y HA 0.407 4.952 4.550 -0.008 0.000 0.328 205 Y C -0.243 175.524 175.900 -0.221 0.000 1.242 205 Y CA -0.235 57.802 58.100 -0.104 0.000 1.323 205 Y CB 0.954 39.426 38.460 0.020 0.000 1.266 205 Y HN 0.399 nan 8.280 nan 0.000 0.527 206 F N 2.900 122.590 119.950 -0.433 0.000 2.547 206 F HA 0.638 5.161 4.527 -0.007 0.000 0.316 206 F C -2.091 173.371 175.800 -0.565 0.000 1.121 206 F CA -1.860 55.914 58.000 -0.377 0.000 0.911 206 F CB 0.882 39.747 39.000 -0.224 0.000 1.179 206 F HN 0.267 nan 8.300 nan 0.000 0.443 207 F N 4.569 124.007 119.950 -0.855 0.000 2.499 207 F HA 0.792 5.315 4.527 -0.007 0.000 0.333 207 F C 0.374 175.716 175.800 -0.762 0.000 1.138 207 F CA -0.437 57.287 58.000 -0.459 0.000 0.945 207 F CB 1.714 40.663 39.000 -0.085 0.000 1.181 207 F HN 0.762 nan 8.300 nan 0.000 0.435 208 G N 1.748 110.372 108.800 -0.294 0.000 2.435 208 G HA2 0.233 4.189 3.960 -0.008 0.000 0.228 208 G HA3 0.233 4.189 3.960 -0.008 0.000 0.228 208 G C -2.065 172.824 174.900 -0.018 0.000 1.198 208 G CA -0.869 44.127 45.100 -0.174 0.000 0.948 208 G HN 0.246 nan 8.290 nan 0.000 0.487 209 D N 1.094 121.431 120.400 -0.104 0.000 2.277 209 D HA 0.368 5.003 4.640 -0.008 0.000 0.249 209 D C 1.105 177.221 176.300 -0.307 0.000 1.134 209 D CA -0.346 53.512 54.000 -0.237 0.000 0.863 209 D CB 1.848 42.450 40.800 -0.330 0.000 1.143 209 D HN 0.654 nan 8.370 nan 0.000 0.458 210 K N -0.236 119.931 120.400 -0.389 0.000 2.379 210 K HA 0.115 4.431 4.320 -0.008 0.000 0.194 210 K C 0.115 176.606 176.600 -0.182 0.000 1.031 210 K CA 0.288 56.165 56.287 -0.684 0.000 1.037 210 K CB 0.370 31.788 32.500 -1.803 0.000 0.824 210 K HN 0.220 nan 8.250 nan 0.000 0.516 217 D N 0.512 120.912 120.400 0.000 0.000 2.521 217 D HA 0.098 4.733 4.640 -0.008 0.000 0.195 217 D C -1.650 174.654 176.300 0.006 0.000 1.286 217 D CA -0.145 53.867 54.000 0.020 0.000 0.854 217 D CB 0.380 41.195 40.800 0.025 0.000 1.723 217 D HN 0.070 nan 8.370 nan 0.000 0.550 218 H N 2.446 121.521 119.070 0.009 0.000 2.955 218 H HA 0.124 4.676 4.556 -0.007 0.000 0.290 218 H C 1.014 176.361 175.328 0.031 0.000 1.047 218 H CA 0.373 56.438 56.048 0.027 0.000 1.484 218 H CB 1.253 31.053 29.762 0.063 0.000 1.501 218 H HN 0.331 nan 8.280 nan 0.000 0.521 219 E N 3.003 123.221 120.200 0.030 0.000 2.085 219 E HA -0.189 4.157 4.350 -0.008 0.000 0.194 219 E C 1.890 178.454 176.600 -0.059 0.000 0.994 219 E CA 1.051 57.448 56.400 -0.005 0.000 0.801 219 E CB -0.039 29.641 29.700 -0.034 0.000 0.743 219 E HN 0.706 nan 8.360 nan 0.000 0.453 220 I N -0.191 120.290 120.570 -0.149 0.000 2.361 220 I HA -0.248 3.918 4.170 -0.008 0.000 0.251 220 I C 1.758 177.639 176.117 -0.392 0.000 1.133 220 I CA 0.907 61.981 61.300 -0.377 0.000 1.413 220 I CB 0.039 37.620 38.000 -0.698 0.000 1.073 220 I HN 0.089 nan 8.210 nan 0.000 0.424 221 F N 1.151 120.903 119.950 -0.330 0.000 2.365 221 F HA -0.196 4.326 4.527 -0.008 0.000 0.300 221 F C 2.431 178.174 175.800 -0.093 0.000 1.090 221 F CA 1.831 59.760 58.000 -0.119 0.000 1.408 221 F CB -0.078 38.961 39.000 0.066 0.000 1.060 221 F HN 0.203 nan 8.300 nan 0.000 0.534 222 T N -3.943 110.641 114.554 0.050 0.000 3.023 222 T HA 0.026 4.372 4.350 -0.008 0.000 0.249 222 T C 0.831 175.481 174.700 -0.082 0.000 1.050 222 T CA -0.177 61.923 62.100 0.000 0.000 1.088 222 T CB -0.503 68.401 68.868 0.060 0.000 0.946 222 T HN 0.057 nan 8.240 nan 0.000 0.480 223 D N 3.830 124.166 120.400 -0.108 0.000 2.629 223 D HA -0.024 4.612 4.640 -0.008 0.000 0.228 223 D C -0.978 175.242 176.300 -0.133 0.000 1.127 223 D CA -0.820 53.109 54.000 -0.120 0.000 0.855 223 D CB 1.419 42.127 40.800 -0.153 0.000 1.180 223 D HN 0.131 nan 8.370 nan 0.000 0.484 224 P HA -0.154 nan 4.420 nan 0.000 0.221 224 P C 0.772 178.001 177.300 -0.119 0.000 1.145 224 P CA 1.083 64.121 63.100 -0.103 0.000 0.795 224 P CB 0.254 31.908 31.700 -0.077 0.000 0.775 225 R N -0.014 120.408 120.500 -0.129 0.000 2.236 225 R HA 0.055 4.390 4.340 -0.008 0.000 0.208 225 R C 1.564 177.767 176.300 -0.161 0.000 1.036 225 R CA 0.904 56.926 56.100 -0.131 0.000 1.001 225 R CB -0.840 29.384 30.300 -0.127 0.000 0.896 225 R HN 0.375 nan 8.270 nan 0.000 0.464 229 Y N 1.740 121.881 120.300 -0.264 0.000 2.422 229 Y HA 0.458 5.004 4.550 -0.008 0.000 0.344 229 Y C 0.587 176.741 175.900 0.424 0.000 1.097 229 Y CA -1.068 57.106 58.100 0.123 0.000 1.307 229 Y CB 1.760 40.164 38.460 -0.094 0.000 1.102 229 Y HN 0.720 nan 8.280 nan 0.000 0.520 230 S N 1.832 117.945 115.700 0.688 0.000 2.505 230 S HA 0.671 5.137 4.470 -0.008 0.000 0.276 230 S C -0.123 174.608 174.600 0.217 0.000 1.274 230 S CA -0.566 57.808 58.200 0.290 0.000 1.053 230 S CB 0.604 63.712 63.200 -0.154 0.000 0.919 230 S HN 0.418 nan 8.310 nan 0.000 0.490 231 V N 0.771 120.789 119.914 0.174 0.000 2.881 231 V HA 0.705 4.821 4.120 -0.008 0.000 0.316 231 V C 1.102 177.231 176.094 0.059 0.000 1.070 231 V CA -0.349 62.030 62.300 0.132 0.000 0.976 231 V CB 1.018 32.931 31.823 0.151 0.000 1.038 231 V HN 0.980 nan 8.190 nan 0.000 0.446 232 T N -2.121 112.456 114.554 0.038 0.000 3.060 232 T HA 0.713 5.058 4.350 -0.008 0.000 0.249 232 T C 0.442 175.144 174.700 0.003 0.000 1.079 232 T CA 0.585 62.694 62.100 0.015 0.000 1.013 232 T CB 0.090 68.965 68.868 0.011 0.000 0.975 232 T HN 1.971 nan 8.240 nan 0.000 0.518 233 A N 0.925 123.745 122.820 -0.000 0.000 2.415 233 A HA 0.605 4.920 4.320 -0.008 0.000 0.294 233 A C -2.612 174.950 177.584 -0.037 0.000 1.019 233 A CA -0.994 51.032 52.037 -0.019 0.000 0.603 233 A CB -0.101 18.884 19.000 -0.026 0.000 1.382 233 A HN -0.108 nan 8.150 nan 0.000 0.483 234 P HA -0.090 nan 4.420 nan 0.000 0.218 234 P C 0.796 178.009 177.300 -0.144 0.000 1.148 234 P CA 1.809 64.848 63.100 -0.101 0.000 0.822 234 P CB 0.217 31.856 31.700 -0.102 0.000 0.784 235 E N -0.674 119.453 120.200 -0.122 0.000 2.204 235 E HA -0.151 4.194 4.350 -0.008 0.000 0.194 235 E C 1.447 177.964 176.600 -0.138 0.000 0.989 235 E CA 1.169 57.481 56.400 -0.146 0.000 0.824 235 E CB -0.864 28.774 29.700 -0.102 0.000 0.756 235 E HN 0.357 nan 8.360 nan 0.000 0.477 236 D N -0.696 119.653 120.400 -0.085 0.000 2.137 236 D HA -0.059 4.577 4.640 -0.008 0.000 0.202 236 D C 1.615 177.881 176.300 -0.057 0.000 0.970 236 D CA 1.428 55.401 54.000 -0.046 0.000 0.837 236 D CB -0.140 40.664 40.800 0.006 0.000 0.981 236 D HN 0.047 nan 8.370 nan 0.000 0.475 237 T N 0.363 114.875 114.554 -0.070 0.000 2.737 237 T HA -0.168 4.177 4.350 -0.008 0.000 0.269 237 T C 1.851 176.430 174.700 -0.201 0.000 1.040 237 T CA 1.071 63.109 62.100 -0.103 0.000 1.142 237 T CB -0.079 68.726 68.868 -0.105 0.000 0.861 237 T HN 0.139 nan 8.240 nan 0.000 0.456 238 R N 0.266 120.582 120.500 -0.308 0.000 2.075 238 R HA 0.102 4.437 4.340 -0.008 0.000 0.226 238 R C 2.727 178.857 176.300 -0.284 0.000 1.114 238 R CA 0.839 56.610 56.100 -0.547 0.000 0.972 238 R CB -0.229 29.477 30.300 -0.989 0.000 0.869 238 R HN 0.295 nan 8.270 nan 0.000 0.437 239 R N 1.245 121.629 120.500 -0.193 0.000 2.083 239 R HA -0.126 4.210 4.340 -0.008 0.000 0.237 239 R C 2.126 178.389 176.300 -0.061 0.000 1.137 239 R CA 1.538 57.579 56.100 -0.098 0.000 0.951 239 R CB -0.243 30.016 30.300 -0.069 0.000 0.851 239 R HN 0.168 nan 8.270 nan 0.000 0.434 240 I N -0.011 120.523 120.570 -0.060 0.000 2.252 240 I HA -0.311 3.854 4.170 -0.008 0.000 0.245 240 I C 2.491 178.521 176.117 -0.145 0.000 1.102 240 I CA 0.864 62.121 61.300 -0.071 0.000 1.385 240 I CB -0.258 37.756 38.000 0.023 0.000 1.064 240 I HN 0.352 nan 8.210 nan 0.000 0.414 241 C N 0.593 119.837 119.300 -0.094 0.000 2.422 241 C HA -0.153 4.302 4.460 -0.008 0.000 0.279 241 C C 2.801 177.867 174.990 0.126 0.000 1.305 241 C CA 1.163 60.210 59.018 0.049 0.000 1.757 241 C CB -0.812 27.077 27.740 0.248 0.000 1.962 241 C HN 0.501 nan 8.230 nan 0.000 0.499 242 E N 0.860 121.151 120.200 0.151 0.000 2.072 242 E HA -0.145 4.200 4.350 -0.008 0.000 0.190 242 E C 1.903 178.508 176.600 0.009 0.000 0.982 242 E CA 0.979 57.473 56.400 0.157 0.000 0.803 242 E CB -0.534 29.262 29.700 0.160 0.000 0.755 242 E HN 0.455 nan 8.360 nan 0.000 0.453 243 L N -0.261 120.927 121.223 -0.058 0.000 2.017 243 L HA -0.103 4.233 4.340 -0.008 0.000 0.208 243 L C 1.881 178.634 176.870 -0.195 0.000 1.073 243 L CA 1.529 56.310 54.840 -0.099 0.000 0.745 243 L CB -0.619 41.385 42.059 -0.093 0.000 0.894 243 L HN 0.200 nan 8.230 nan 0.000 0.432 244 L N -1.502 119.487 121.223 -0.390 0.000 1.993 244 L HA 0.004 4.340 4.340 -0.008 0.000 0.206 244 L C 0.770 177.243 176.870 -0.662 0.000 1.074 244 L CA 1.372 55.783 54.840 -0.715 0.000 0.746 244 L CB -0.947 40.280 42.059 -1.386 0.000 0.896 244 L HN 0.028 nan 8.230 nan 0.000 0.435 245 F N -0.808 119.082 119.950 -0.100 0.000 2.411 245 F HA 0.528 5.050 4.527 -0.008 0.000 0.324 245 F C 1.268 177.039 175.800 -0.047 0.000 1.086 245 F CA -1.069 56.888 58.000 -0.072 0.000 1.028 245 F CB -0.065 38.879 39.000 -0.094 0.000 1.284 245 F HN 0.149 nan 8.300 nan 0.000 0.501 246 S N 0.000 115.793 115.700 0.155 0.000 2.498 246 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 246 S CA 0.000 58.236 58.200 0.060 0.000 1.107 246 S CB 0.000 63.205 63.200 0.009 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517