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 2amy_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 0.000 177.389 177.300 0.149 0.000 1.155 4 P CA 0.000 63.181 63.100 0.135 0.000 0.800 4 P CB 0.000 31.753 31.700 0.088 0.000 0.726 5 G N 1.007 109.878 108.800 0.118 0.000 2.598 5 G HA2 -0.105 3.846 3.960 -0.015 0.000 0.269 5 G HA3 -0.105 3.846 3.960 -0.015 0.000 0.269 5 G C -2.485 172.498 174.900 0.138 0.000 1.289 5 G CA -0.321 44.844 45.100 0.108 0.000 0.926 5 G HN 0.660 nan 8.290 nan 0.000 0.567 6 P HA 0.551 nan 4.420 nan 0.000 0.268 6 P C -0.042 177.445 177.300 0.312 0.000 1.204 6 P CA 0.874 64.095 63.100 0.202 0.000 0.768 6 P CB 1.156 32.945 31.700 0.149 0.000 0.842 7 A N 2.516 125.539 122.820 0.339 0.000 2.566 7 A HA 0.766 5.077 4.320 -0.015 0.000 0.292 7 A C -1.802 175.796 177.584 0.024 0.000 1.112 7 A CA -0.604 51.599 52.037 0.277 0.000 0.707 7 A CB 1.311 20.518 19.000 0.346 0.000 1.302 7 A HN 0.502 nan 8.150 nan 0.000 0.409 8 L N 0.146 121.250 121.223 -0.199 0.000 2.386 8 L HA 0.748 5.079 4.340 -0.015 0.000 0.271 8 L C -1.156 175.707 176.870 -0.010 0.000 0.993 8 L CA -0.286 54.340 54.840 -0.357 0.000 0.819 8 L CB 1.608 43.127 42.059 -0.899 0.000 1.294 8 L HN 0.686 nan 8.230 nan 0.000 0.414 9 C N 5.523 124.819 119.300 -0.005 0.000 2.273 9 C HA 0.623 5.074 4.460 -0.015 0.000 0.328 9 C C -0.010 174.875 174.990 -0.174 0.000 1.275 9 C CA -0.798 58.201 59.018 -0.033 0.000 1.704 9 C CB -0.050 27.594 27.740 -0.159 0.000 2.326 9 C HN 0.675 nan 8.230 nan 0.000 0.517 10 L N 3.687 124.813 121.223 -0.161 0.000 2.329 10 L HA 0.653 4.984 4.340 -0.015 0.000 0.279 10 L C -0.759 175.989 176.870 -0.202 0.000 1.014 10 L CA -0.205 54.622 54.840 -0.022 0.000 0.814 10 L CB 1.142 43.338 42.059 0.227 0.000 1.257 10 L HN 0.532 nan 8.230 nan 0.000 0.424 11 F N 0.226 120.282 119.950 0.178 0.000 2.532 11 F HA 0.304 4.822 4.527 -0.015 0.000 0.321 11 F C 0.317 176.135 175.800 0.029 0.000 1.089 11 F CA -0.905 57.121 58.000 0.043 0.000 0.926 11 F CB 1.495 40.526 39.000 0.051 0.000 1.168 11 F HN 0.380 nan 8.300 nan 0.000 0.459 12 D N 0.935 121.393 120.400 0.096 0.000 2.400 12 D HA 0.201 4.833 4.640 -0.015 0.000 0.238 12 D C 0.895 177.261 176.300 0.111 0.000 1.157 12 D CA -0.012 54.078 54.000 0.149 0.000 0.889 12 D CB 1.401 42.252 40.800 0.085 0.000 1.199 12 D HN 0.318 nan 8.370 nan 0.000 0.436 13 V N 0.484 120.442 119.914 0.073 0.000 2.339 13 V HA 0.085 4.196 4.120 -0.015 0.000 0.234 13 V C 0.763 176.858 176.094 0.002 0.000 1.053 13 V CA 0.757 63.064 62.300 0.012 0.000 1.042 13 V CB -0.983 30.830 31.823 -0.017 0.000 0.678 13 V HN 0.572 nan 8.190 nan 0.000 0.475 14 D N 0.175 120.580 120.400 0.008 0.000 2.390 14 D HA 0.434 5.065 4.640 -0.015 0.000 0.249 14 D C 1.243 177.545 176.300 0.003 0.000 1.144 14 D CA 1.401 55.400 54.000 -0.000 0.000 0.880 14 D CB 0.775 41.576 40.800 0.002 0.000 1.182 14 D HN 0.864 nan 8.370 nan 0.000 0.451 15 G N 2.586 111.383 108.800 -0.005 0.000 2.284 15 G HA2 -0.376 3.575 3.960 -0.015 0.000 0.261 15 G HA3 -0.376 3.575 3.960 -0.015 0.000 0.261 15 G C 1.278 176.178 174.900 -0.000 0.000 0.997 15 G CA 0.867 45.965 45.100 -0.003 0.000 0.621 15 G HN 0.576 nan 8.290 nan 0.000 0.534 16 T N 0.130 114.688 114.554 0.007 0.000 2.953 16 T HA 0.311 4.652 4.350 -0.015 0.000 0.247 16 T C 2.297 176.983 174.700 -0.024 0.000 1.029 16 T CA 1.225 63.339 62.100 0.023 0.000 1.144 16 T CB 0.000 68.910 68.868 0.070 0.000 0.870 16 T HN 0.259 nan 8.240 nan 0.000 0.446 17 L N 0.997 122.190 121.223 -0.050 0.000 2.515 17 L HA 0.258 4.589 4.340 -0.015 0.000 0.223 17 L C 1.112 177.934 176.870 -0.080 0.000 1.079 17 L CA 0.297 55.073 54.840 -0.106 0.000 0.857 17 L CB 0.066 42.051 42.059 -0.123 0.000 1.050 17 L HN 0.317 nan 8.230 nan 0.000 0.476 18 T N -2.504 112.018 114.554 -0.054 0.000 2.916 18 T HA 0.723 5.064 4.350 -0.015 0.000 0.292 18 T C -0.159 174.518 174.700 -0.037 0.000 1.055 18 T CA -0.616 61.456 62.100 -0.046 0.000 1.009 18 T CB 2.500 71.345 68.868 -0.037 0.000 1.118 18 T HN 0.040 nan 8.240 nan 0.000 0.497 19 A N 2.541 125.339 122.820 -0.036 0.000 2.445 19 A HA 0.563 4.874 4.320 -0.015 0.000 0.242 19 A C -2.378 175.193 177.584 -0.021 0.000 1.075 19 A CA -1.227 50.794 52.037 -0.028 0.000 0.777 19 A CB -0.940 18.043 19.000 -0.028 0.000 1.013 19 A HN 0.710 nan 8.150 nan 0.000 0.493 20 P HA 0.109 nan 4.420 nan 0.000 0.265 20 P C -0.195 177.098 177.300 -0.013 0.000 1.193 20 P CA 0.288 63.381 63.100 -0.011 0.000 0.765 20 P CB 0.219 31.915 31.700 -0.006 0.000 0.823 21 R N -0.104 120.388 120.500 -0.013 0.000 3.502 21 R HA -0.245 4.086 4.340 -0.015 0.000 0.266 21 R C -0.159 176.130 176.300 -0.019 0.000 1.077 21 R CA 0.718 56.809 56.100 -0.015 0.000 0.718 21 R CB -2.318 27.975 30.300 -0.012 0.000 1.120 21 R HN 0.632 nan 8.270 nan 0.000 0.457 22 Q N 0.127 119.914 119.800 -0.022 0.000 2.423 22 Q HA 0.399 4.730 4.340 -0.015 0.000 0.278 22 Q C -0.689 175.293 176.000 -0.029 0.000 1.097 22 Q CA -1.071 54.717 55.803 -0.025 0.000 0.809 22 Q CB 2.743 31.466 28.738 -0.024 0.000 1.391 22 Q HN 0.118 nan 8.270 nan 0.000 0.428 23 K N 1.457 121.838 120.400 -0.031 0.000 2.319 23 K HA 0.218 4.529 4.320 -0.015 0.000 0.265 23 K C -0.116 176.464 176.600 -0.033 0.000 1.000 23 K CA -0.279 55.987 56.287 -0.034 0.000 0.943 23 K CB 0.553 33.033 32.500 -0.033 0.000 0.950 23 K HN 0.643 nan 8.250 nan 0.000 0.485 24 I N 2.228 122.779 120.570 -0.032 0.000 2.872 24 I HA -0.081 4.080 4.170 -0.015 0.000 0.291 24 I C 0.084 176.182 176.117 -0.031 0.000 1.216 24 I CA 0.625 61.906 61.300 -0.031 0.000 1.424 24 I CB 0.827 38.817 38.000 -0.016 0.000 1.351 24 I HN 0.633 nan 8.210 nan 0.000 0.592 25 T N 6.680 121.212 114.554 -0.036 0.000 2.913 25 T HA 0.094 4.435 4.350 -0.015 0.000 0.287 25 T C 1.120 175.802 174.700 -0.030 0.000 1.008 25 T CA -0.556 61.523 62.100 -0.035 0.000 1.067 25 T CB 1.441 70.283 68.868 -0.043 0.000 0.996 25 T HN 0.598 nan 8.240 nan 0.000 0.513 26 K N 1.652 122.036 120.400 -0.027 0.000 2.032 26 K HA -0.081 4.230 4.320 -0.015 0.000 0.209 26 K C 1.173 177.763 176.600 -0.018 0.000 1.048 26 K CA 1.101 57.373 56.287 -0.025 0.000 0.927 26 K CB -0.124 32.361 32.500 -0.024 0.000 0.712 26 K HN 0.796 nan 8.250 nan 0.000 0.441 30 D N 0.484 120.871 120.400 -0.021 0.000 2.133 30 D HA -0.138 4.494 4.640 -0.015 0.000 0.195 30 D C 1.803 178.090 176.300 -0.022 0.000 0.997 30 D CA 0.926 54.907 54.000 -0.030 0.000 0.840 30 D CB -0.400 40.393 40.800 -0.011 0.000 0.947 30 D HN 0.295 nan 8.370 nan 0.000 0.452 31 F N 1.237 121.126 119.950 -0.102 0.000 2.065 31 F HA -0.208 4.310 4.527 -0.015 0.000 0.298 31 F C 2.211 177.932 175.800 -0.132 0.000 1.112 31 F CA 1.349 59.285 58.000 -0.107 0.000 1.212 31 F CB -0.320 38.615 39.000 -0.109 0.000 0.975 31 F HN -0.106 nan 8.300 nan 0.000 0.476 32 L N -0.072 121.154 121.223 0.005 0.000 2.083 32 L HA -0.233 4.098 4.340 -0.015 0.000 0.209 32 L C 2.534 179.262 176.870 -0.236 0.000 1.083 32 L CA 0.985 55.738 54.840 -0.144 0.000 0.752 32 L CB -0.768 41.210 42.059 -0.135 0.000 0.899 32 L HN 0.212 nan 8.230 nan 0.000 0.433 33 Q N -0.092 119.580 119.800 -0.214 0.000 2.172 33 Q HA -0.190 4.141 4.340 -0.015 0.000 0.200 33 Q C 2.132 178.011 176.000 -0.202 0.000 0.964 33 Q CA 1.185 56.864 55.803 -0.208 0.000 0.855 33 Q CB -0.148 28.486 28.738 -0.174 0.000 0.918 33 Q HN 0.472 nan 8.270 nan 0.000 0.444 34 K N 0.553 120.812 120.400 -0.236 0.000 2.057 34 K HA -0.127 4.184 4.320 -0.015 0.000 0.206 34 K C 2.081 178.503 176.600 -0.297 0.000 1.050 34 K CA 0.639 56.775 56.287 -0.250 0.000 0.935 34 K CB -0.079 32.255 32.500 -0.276 0.000 0.715 34 K HN 0.092 nan 8.250 nan 0.000 0.439 35 L N 1.598 122.574 121.223 -0.413 0.000 2.046 35 L HA -0.121 4.211 4.340 -0.015 0.000 0.208 35 L C 2.349 179.073 176.870 -0.244 0.000 1.077 35 L CA 1.588 56.206 54.840 -0.372 0.000 0.747 35 L CB -0.421 41.381 42.059 -0.427 0.000 0.896 35 L HN 0.110 nan 8.230 nan 0.000 0.432 36 R N -1.060 119.322 120.500 -0.197 0.000 2.249 36 R HA -0.179 4.152 4.340 -0.015 0.000 0.230 36 R C 2.085 178.315 176.300 -0.116 0.000 1.121 36 R CA 0.978 56.996 56.100 -0.136 0.000 0.997 36 R CB -0.040 30.177 30.300 -0.138 0.000 0.867 36 R HN 0.498 nan 8.270 nan 0.000 0.465 37 Q N 0.861 120.584 119.800 -0.129 0.000 2.096 37 Q HA -0.204 4.127 4.340 -0.015 0.000 0.204 37 Q C 1.777 177.729 176.000 -0.079 0.000 0.982 37 Q CA 1.871 57.616 55.803 -0.097 0.000 0.850 37 Q CB -0.074 28.605 28.738 -0.099 0.000 0.901 37 Q HN 0.511 nan 8.270 nan 0.000 0.422 38 K N -1.186 119.153 120.400 -0.102 0.000 2.335 38 K HA 0.224 4.535 4.320 -0.015 0.000 0.195 38 K C 1.043 177.597 176.600 -0.077 0.000 1.058 38 K CA 0.102 56.344 56.287 -0.076 0.000 0.988 38 K CB 1.010 33.470 32.500 -0.067 0.000 0.880 38 K HN 0.156 nan 8.250 nan 0.000 0.513 39 I N 1.358 121.848 120.570 -0.133 0.000 2.894 39 I HA 0.259 4.420 4.170 -0.015 0.000 0.302 39 I C -1.204 174.866 176.117 -0.077 0.000 1.188 39 I CA -0.985 60.238 61.300 -0.127 0.000 1.014 39 I CB 2.205 40.003 38.000 -0.336 0.000 1.242 39 I HN -0.156 nan 8.210 nan 0.000 0.430 40 K N 6.535 126.934 120.400 -0.002 0.000 2.295 40 K HA 0.395 4.706 4.320 -0.015 0.000 0.270 40 K C -0.602 176.035 176.600 0.061 0.000 1.011 40 K CA -0.078 56.241 56.287 0.053 0.000 0.953 40 K CB 0.897 33.481 32.500 0.140 0.000 0.956 40 K HN 0.591 nan 8.250 nan 0.000 0.477 41 I N -2.244 118.417 120.570 0.152 0.000 2.608 41 I HA 0.758 4.919 4.170 -0.015 0.000 0.295 41 I C -0.015 176.349 176.117 0.411 0.000 1.049 41 I CA -0.804 60.682 61.300 0.309 0.000 1.063 41 I CB 2.484 40.723 38.000 0.398 0.000 1.248 41 I HN 0.499 nan 8.210 nan 0.000 0.424 42 G N 3.786 112.845 108.800 0.432 0.000 2.725 42 G HA2 0.709 4.660 3.960 -0.015 0.000 0.288 42 G HA3 0.709 4.660 3.960 -0.015 0.000 0.288 42 G C -1.218 173.857 174.900 0.293 0.000 1.399 42 G CA -0.721 44.594 45.100 0.359 0.000 0.859 42 G HN 1.002 nan 8.290 nan 0.000 0.479 43 V N -2.242 117.720 119.914 0.081 0.000 2.735 43 V HA 0.871 4.982 4.120 -0.015 0.000 0.310 43 V C -0.658 175.560 176.094 0.207 0.000 1.061 43 V CA -1.114 61.223 62.300 0.061 0.000 0.913 43 V CB 1.094 32.751 31.823 -0.278 0.000 1.005 43 V HN 1.071 nan 8.190 nan 0.000 0.428 44 V N 2.957 123.052 119.914 0.301 0.000 2.876 44 V HA 1.068 5.179 4.120 -0.015 0.000 0.312 44 V C 0.162 176.399 176.094 0.238 0.000 1.085 44 V CA 0.664 63.178 62.300 0.356 0.000 0.945 44 V CB 1.844 33.911 31.823 0.407 0.000 1.017 44 V HN 1.717 nan 8.190 nan 0.000 0.428 45 G N 2.735 111.652 108.800 0.196 0.000 2.646 45 G HA2 0.498 4.449 3.960 -0.015 0.000 0.291 45 G HA3 0.498 4.449 3.960 -0.015 0.000 0.291 45 G C 0.415 175.378 174.900 0.106 0.000 1.445 45 G CA 0.032 45.214 45.100 0.137 0.000 0.814 45 G HN 1.271 nan 8.290 nan 0.000 0.495 46 G N -0.224 108.622 108.800 0.077 0.000 2.534 46 G HA2 0.240 4.192 3.960 -0.015 0.000 0.217 46 G HA3 0.240 4.192 3.960 -0.015 0.000 0.217 46 G C 0.916 175.835 174.900 0.031 0.000 1.128 46 G CA 1.190 46.312 45.100 0.037 0.000 0.784 46 G HN 0.695 nan 8.290 nan 0.000 0.542 47 S N 0.556 116.283 115.700 0.045 0.000 2.624 47 S HA 0.369 4.830 4.470 -0.015 0.000 0.263 47 S C 0.077 174.716 174.600 0.065 0.000 1.287 47 S CA -0.493 57.731 58.200 0.040 0.000 0.990 47 S CB 1.126 64.342 63.200 0.027 0.000 0.950 47 S HN 0.542 nan 8.310 nan 0.000 0.561 48 D N -0.433 120.007 120.400 0.066 0.000 2.387 48 D HA 0.118 4.749 4.640 -0.015 0.000 0.251 48 D C 0.742 177.130 176.300 0.146 0.000 1.141 48 D CA -0.731 53.337 54.000 0.114 0.000 0.987 48 D CB 0.083 40.943 40.800 0.100 0.000 1.116 48 D HN 0.310 nan 8.370 nan 0.000 0.491 49 F N 0.390 120.380 119.950 0.067 0.000 2.154 49 F HA -0.162 4.356 4.527 -0.015 0.000 0.301 49 F C 1.888 177.706 175.800 0.029 0.000 1.087 49 F CA 1.977 60.019 58.000 0.069 0.000 1.274 49 F CB -0.174 38.899 39.000 0.122 0.000 1.009 49 F HN 0.507 nan 8.300 nan 0.000 0.485 50 E N -0.353 119.820 120.200 -0.045 0.000 2.077 50 E HA -0.246 4.095 4.350 -0.015 0.000 0.193 50 E C 2.037 178.544 176.600 -0.154 0.000 0.989 50 E CA 1.301 57.623 56.400 -0.130 0.000 0.800 50 E CB -0.323 29.371 29.700 -0.011 0.000 0.746 50 E HN 0.197 nan 8.360 nan 0.000 0.452 51 K N 1.281 121.629 120.400 -0.087 0.000 2.026 51 K HA -0.119 4.192 4.320 -0.015 0.000 0.208 51 K C 2.012 178.542 176.600 -0.116 0.000 1.048 51 K CA 1.004 57.246 56.287 -0.075 0.000 0.929 51 K CB -0.404 32.079 32.500 -0.028 0.000 0.713 51 K HN 0.003 nan 8.250 nan 0.000 0.439 52 V N 1.131 120.955 119.914 -0.151 0.000 2.407 52 V HA -0.261 3.851 4.120 -0.015 0.000 0.248 52 V C 2.323 178.274 176.094 -0.238 0.000 1.055 52 V CA 1.861 64.064 62.300 -0.163 0.000 1.049 52 V CB -0.506 31.244 31.823 -0.122 0.000 0.662 52 V HN 0.416 nan 8.190 nan 0.000 0.455 53 Q N -0.231 119.338 119.800 -0.385 0.000 2.050 53 Q HA -0.260 4.071 4.340 -0.015 0.000 0.202 53 Q C 2.323 178.211 176.000 -0.188 0.000 0.980 53 Q CA 2.002 57.599 55.803 -0.344 0.000 0.840 53 Q CB -0.208 28.266 28.738 -0.440 0.000 0.898 53 Q HN 0.711 nan 8.270 nan 0.000 0.424 54 E N 0.527 120.634 120.200 -0.154 0.000 2.070 54 E HA -0.248 4.093 4.350 -0.015 0.000 0.197 54 E C 2.080 178.632 176.600 -0.079 0.000 1.004 54 E CA 1.353 57.695 56.400 -0.097 0.000 0.805 54 E CB -0.036 29.619 29.700 -0.075 0.000 0.744 54 E HN 0.410 nan 8.360 nan 0.000 0.451 55 Q N -0.183 119.567 119.800 -0.083 0.000 2.137 55 Q HA 0.014 4.345 4.340 -0.015 0.000 0.198 55 Q C 1.979 177.945 176.000 -0.056 0.000 0.960 55 Q CA 0.797 56.562 55.803 -0.063 0.000 0.847 55 Q CB 0.273 28.975 28.738 -0.059 0.000 0.915 55 Q HN 0.281 nan 8.270 nan 0.000 0.448 56 L N -1.071 120.112 121.223 -0.066 0.000 2.731 56 L HA 0.354 4.685 4.340 -0.015 0.000 0.240 56 L C 0.490 177.355 176.870 -0.009 0.000 1.120 56 L CA 0.016 54.845 54.840 -0.020 0.000 0.913 56 L CB 0.810 42.860 42.059 -0.015 0.000 1.213 56 L HN 0.236 nan 8.230 nan 0.000 0.515 57 G N 0.332 109.098 108.800 -0.057 0.000 2.650 57 G HA2 -0.214 3.738 3.960 -0.015 0.000 0.686 57 G HA3 -0.214 3.738 3.960 -0.015 0.000 0.686 57 G C -0.137 174.709 174.900 -0.090 0.000 1.205 57 G CA -0.520 44.545 45.100 -0.059 0.000 0.781 57 G HN -0.007 nan 8.290 nan 0.000 0.648 58 N N 0.453 119.103 118.700 -0.082 0.000 2.309 58 N HA -0.050 4.681 4.740 -0.015 0.000 0.182 58 N C 1.634 177.109 175.510 -0.058 0.000 1.018 58 N CA 1.651 54.646 53.050 -0.092 0.000 0.876 58 N CB -0.071 38.382 38.487 -0.056 0.000 0.972 58 N HN 0.797 nan 8.380 nan 0.000 0.434 59 D N 0.216 120.593 120.400 -0.038 0.000 2.352 59 D HA -0.010 4.621 4.640 -0.015 0.000 0.236 59 D C 1.541 177.837 176.300 -0.007 0.000 1.148 59 D CA -0.178 53.809 54.000 -0.022 0.000 0.844 59 D CB -0.483 40.299 40.800 -0.030 0.000 0.933 59 D HN -0.085 nan 8.370 nan 0.000 0.507 60 V N 1.209 121.122 119.914 -0.001 0.000 2.313 60 V HA -0.338 3.774 4.120 -0.015 0.000 0.253 60 V C 2.397 178.563 176.094 0.119 0.000 1.070 60 V CA 2.645 64.994 62.300 0.082 0.000 1.057 60 V CB -0.401 31.424 31.823 0.003 0.000 0.653 60 V HN 0.368 nan 8.190 nan 0.000 0.450 61 V N -1.415 118.515 119.914 0.027 0.000 2.720 61 V HA -0.170 3.941 4.120 -0.015 0.000 0.256 61 V C 2.095 178.180 176.094 -0.015 0.000 1.082 61 V CA 2.228 64.511 62.300 -0.028 0.000 1.101 61 V CB -1.005 30.704 31.823 -0.190 0.000 0.693 61 V HN 0.762 nan 8.190 nan 0.000 0.479 62 E N -0.142 120.042 120.200 -0.027 0.000 2.385 62 E HA 0.030 4.371 4.350 -0.015 0.000 0.194 62 E C 1.710 178.252 176.600 -0.097 0.000 1.013 62 E CA 0.170 56.537 56.400 -0.054 0.000 0.866 62 E CB -0.016 29.652 29.700 -0.053 0.000 0.832 62 E HN 0.482 nan 8.360 nan 0.000 0.500 63 K N 0.117 120.448 120.400 -0.115 0.000 2.323 63 K HA 0.115 4.426 4.320 -0.015 0.000 0.197 63 K C -0.076 176.150 176.600 -0.623 0.000 1.043 63 K CA 0.505 56.591 56.287 -0.336 0.000 0.997 63 K CB 0.482 32.780 32.500 -0.336 0.000 0.807 63 K HN 0.094 nan 8.250 nan 0.000 0.497 64 Y N -0.139 120.137 120.300 -0.041 0.000 2.545 64 Y HA 0.211 4.752 4.550 -0.014 0.000 0.348 64 Y C 0.957 176.822 175.900 -0.057 0.000 1.002 64 Y CA -0.988 57.101 58.100 -0.018 0.000 1.039 64 Y CB 1.559 40.030 38.460 0.019 0.000 1.271 64 Y HN -0.151 nan 8.280 nan 0.000 0.467 65 D N 0.659 121.103 120.400 0.073 0.000 2.194 65 D HA -0.079 4.553 4.640 -0.015 0.000 0.204 65 D C -0.572 175.502 176.300 -0.376 0.000 0.964 65 D CA 1.652 55.562 54.000 -0.149 0.000 0.846 65 D CB 0.269 40.988 40.800 -0.135 0.000 0.962 65 D HN 0.390 nan 8.370 nan 0.000 0.490 66 Y N -0.588 119.702 120.300 -0.017 0.000 2.512 66 Y HA 0.449 4.990 4.550 -0.015 0.000 0.348 66 Y C -0.292 175.363 175.900 -0.408 0.000 0.990 66 Y CA -1.010 56.914 58.100 -0.294 0.000 1.033 66 Y CB 2.444 40.641 38.460 -0.438 0.000 1.259 66 Y HN -0.421 nan 8.280 nan 0.000 0.461 67 V N 3.387 123.061 119.914 -0.400 0.000 2.612 67 V HA 0.374 4.486 4.120 -0.015 0.000 0.301 67 V C -1.437 174.543 176.094 -0.190 0.000 1.059 67 V CA -0.913 61.274 62.300 -0.189 0.000 0.886 67 V CB 1.485 33.364 31.823 0.092 0.000 1.007 67 V HN 0.526 nan 8.190 nan 0.000 0.426 68 F N 5.592 125.687 119.950 0.241 0.000 2.550 68 F HA 0.504 5.022 4.527 -0.014 0.000 0.348 68 F C -2.405 173.498 175.800 0.172 0.000 1.219 68 F CA -2.949 55.175 58.000 0.207 0.000 1.203 68 F CB 1.103 40.218 39.000 0.191 0.000 1.436 68 F HN 0.301 nan 8.300 nan 0.000 0.541 69 P HA 0.101 nan 4.420 nan 0.000 0.272 69 P C -0.114 177.288 177.300 0.171 0.000 1.240 69 P CA 0.016 63.267 63.100 0.253 0.000 0.791 69 P CB 0.486 32.377 31.700 0.317 0.000 0.978 70 E N 0.570 120.830 120.200 0.100 0.000 2.328 70 E HA -0.305 4.037 4.350 -0.015 0.000 0.233 70 E C -0.215 176.363 176.600 -0.037 0.000 1.219 70 E CA 0.206 56.616 56.400 0.017 0.000 0.717 70 E CB -1.949 27.746 29.700 -0.008 0.000 1.210 70 E HN 0.452 nan 8.360 nan 0.000 0.381 71 N N -2.369 116.346 118.700 0.024 0.000 2.828 71 N HA -0.244 4.488 4.740 -0.015 0.000 0.248 71 N C 0.720 176.238 175.510 0.013 0.000 1.044 71 N CA 2.259 55.307 53.050 -0.004 0.000 0.851 71 N CB -1.536 36.886 38.487 -0.108 0.000 1.136 71 N HN 0.872 nan 8.380 nan 0.000 0.572 72 G N -1.095 107.775 108.800 0.117 0.000 2.157 72 G HA2 -0.320 3.631 3.960 -0.015 0.000 0.239 72 G HA3 -0.320 3.631 3.960 -0.015 0.000 0.239 72 G C 0.874 175.911 174.900 0.227 0.000 0.982 72 G CA 0.395 45.613 45.100 0.196 0.000 0.650 72 G HN 0.392 nan 8.290 nan 0.000 0.527 73 L N -0.261 120.892 121.223 -0.116 0.000 2.201 73 L HA 0.125 4.456 4.340 -0.015 0.000 0.212 73 L C 1.200 178.027 176.870 -0.071 0.000 1.105 73 L CA 0.875 55.525 54.840 -0.317 0.000 0.775 73 L CB -0.109 41.638 42.059 -0.520 0.000 0.913 73 L HN 0.202 nan 8.230 nan 0.000 0.440 74 V N 0.084 120.006 119.914 0.014 0.000 2.435 74 V HA 0.684 4.795 4.120 -0.015 0.000 0.290 74 V C -0.011 176.141 176.094 0.097 0.000 1.030 74 V CA -0.539 61.763 62.300 0.003 0.000 0.881 74 V CB 1.402 33.251 31.823 0.042 0.000 0.983 74 V HN 0.142 nan 8.190 nan 0.000 0.445 75 A N 4.636 127.403 122.820 -0.089 0.000 2.422 75 A HA 0.862 5.173 4.320 -0.015 0.000 0.302 75 A C -1.719 175.684 177.584 -0.302 0.000 1.041 75 A CA -0.458 51.600 52.037 0.035 0.000 0.708 75 A CB 1.212 20.148 19.000 -0.107 0.000 1.257 75 A HN 0.688 nan 8.150 nan 0.000 0.414 76 Y N 0.860 121.139 120.300 -0.036 0.000 2.393 76 Y HA 0.643 5.184 4.550 -0.014 0.000 0.341 76 Y C 0.263 176.111 175.900 -0.087 0.000 0.988 76 Y CA -0.391 57.660 58.100 -0.081 0.000 1.078 76 Y CB 2.382 40.788 38.460 -0.091 0.000 1.203 76 Y HN 0.668 nan 8.280 nan 0.000 0.453 77 K N 2.553 122.984 120.400 0.052 0.000 2.471 77 K HA 0.251 4.562 4.320 -0.015 0.000 0.252 77 K C -1.128 175.415 176.600 -0.096 0.000 0.938 77 K CA -0.476 55.756 56.287 -0.092 0.000 0.796 77 K CB 1.019 33.517 32.500 -0.004 0.000 1.161 77 K HN 0.794 nan 8.250 nan 0.000 0.425 78 D N 3.120 123.414 120.400 -0.177 0.000 2.837 78 D HA -0.204 4.427 4.640 -0.015 0.000 0.230 78 D C 0.654 176.929 176.300 -0.041 0.000 1.152 78 D CA 1.818 55.754 54.000 -0.107 0.000 0.736 78 D CB -1.213 39.534 40.800 -0.089 0.000 1.084 78 D HN 1.098 nan 8.370 nan 0.000 0.429 79 G N -0.534 108.262 108.800 -0.007 0.000 2.176 79 G HA2 -0.355 3.597 3.960 -0.015 0.000 0.253 79 G HA3 -0.355 3.597 3.960 -0.015 0.000 0.253 79 G C 0.263 175.220 174.900 0.095 0.000 0.979 79 G CA 0.634 45.746 45.100 0.020 0.000 0.641 79 G HN 0.595 nan 8.290 nan 0.000 0.530 80 K N 0.427 120.897 120.400 0.117 0.000 2.270 80 K HA 0.632 4.943 4.320 -0.015 0.000 0.255 80 K C 0.333 176.981 176.600 0.080 0.000 0.936 80 K CA -1.056 55.296 56.287 0.108 0.000 0.809 80 K CB 0.985 33.501 32.500 0.027 0.000 1.131 80 K HN 0.062 nan 8.250 nan 0.000 0.427 81 L N 6.405 127.607 121.223 -0.036 0.000 2.562 81 L HA -0.027 4.304 4.340 -0.015 0.000 0.271 81 L C 0.455 177.162 176.870 -0.272 0.000 1.167 81 L CA 0.224 54.799 54.840 -0.443 0.000 0.917 81 L CB 0.576 42.406 42.059 -0.381 0.000 1.187 81 L HN 0.839 nan 8.230 nan 0.000 0.482 82 L N 7.197 128.239 121.223 -0.301 0.000 2.185 82 L HA 0.138 4.470 4.340 -0.015 0.000 0.198 82 L C 0.602 177.367 176.870 -0.174 0.000 1.079 82 L CA 1.112 55.843 54.840 -0.182 0.000 0.780 82 L CB 0.305 42.264 42.059 -0.166 0.000 0.955 82 L HN 0.844 nan 8.230 nan 0.000 0.462 83 C N -1.003 118.163 119.300 -0.223 0.000 3.086 83 C HA 0.728 5.179 4.460 -0.015 0.000 0.311 83 C C -0.659 174.256 174.990 -0.125 0.000 1.260 83 C CA -0.957 57.987 59.018 -0.124 0.000 1.426 83 C CB 1.788 29.495 27.740 -0.053 0.000 1.826 83 C HN 0.407 nan 8.230 nan 0.000 0.474 84 R N 2.046 122.508 120.500 -0.064 0.000 2.500 84 R HA 0.549 4.880 4.340 -0.015 0.000 0.299 84 R C -1.375 174.919 176.300 -0.009 0.000 1.038 84 R CA -0.227 55.841 56.100 -0.053 0.000 0.903 84 R CB 1.858 32.126 30.300 -0.052 0.000 1.177 84 R HN 0.838 nan 8.270 nan 0.000 0.455 85 Q N 2.757 122.536 119.800 -0.035 0.000 2.345 85 Q HA 0.401 4.732 4.340 -0.015 0.000 0.268 85 Q C -1.314 174.669 176.000 -0.028 0.000 1.054 85 Q CA -0.706 55.084 55.803 -0.021 0.000 0.835 85 Q CB 1.628 30.305 28.738 -0.101 0.000 1.339 85 Q HN 0.649 nan 8.270 nan 0.000 0.447 86 N N 1.864 120.647 118.700 0.138 0.000 2.571 86 N HA 0.265 4.996 4.740 -0.015 0.000 0.273 86 N C -0.188 175.578 175.510 0.426 0.000 1.340 86 N CA -0.774 52.413 53.050 0.229 0.000 0.789 86 N CB 0.268 38.867 38.487 0.188 0.000 1.514 86 N HN 0.671 nan 8.380 nan 0.000 0.499 87 I N -0.235 120.551 120.570 0.359 0.000 2.361 87 I HA -0.245 3.916 4.170 -0.015 0.000 0.251 87 I C 2.022 178.232 176.117 0.154 0.000 1.133 87 I CA 1.381 62.778 61.300 0.161 0.000 1.413 87 I CB 0.012 37.956 38.000 -0.093 0.000 1.073 87 I HN 0.648 nan 8.210 nan 0.000 0.424 88 Q N -0.267 119.682 119.800 0.249 0.000 2.245 88 Q HA -0.075 4.256 4.340 -0.015 0.000 0.201 88 Q C 1.925 178.021 176.000 0.158 0.000 0.955 88 Q CA 1.546 57.482 55.803 0.221 0.000 0.870 88 Q CB -0.389 28.517 28.738 0.279 0.000 0.945 88 Q HN 0.391 nan 8.270 nan 0.000 0.461 89 S N 0.889 116.705 115.700 0.194 0.000 2.377 89 S HA -0.105 4.356 4.470 -0.015 0.000 0.223 89 S C 1.678 176.398 174.600 0.200 0.000 1.030 89 S CA 1.102 59.406 58.200 0.173 0.000 0.970 89 S CB -0.418 62.889 63.200 0.178 0.000 0.830 89 S HN 0.620 nan 8.310 nan 0.000 0.473 90 H N 1.603 120.775 119.070 0.169 0.000 2.321 90 H HA 0.137 4.688 4.556 -0.010 0.000 0.300 90 H C 1.685 177.020 175.328 0.012 0.000 1.087 90 H CA 1.497 57.628 56.048 0.137 0.000 1.319 90 H CB -0.307 29.547 29.762 0.154 0.000 1.379 90 H HN 0.252 nan 8.280 nan 0.000 0.501 91 L N -0.766 120.382 121.223 -0.125 0.000 2.375 91 L HA 0.221 4.553 4.340 -0.015 0.000 0.215 91 L C 0.852 177.657 176.870 -0.109 0.000 1.108 91 L CA 0.240 54.949 54.840 -0.218 0.000 0.830 91 L CB -0.234 41.728 42.059 -0.163 0.000 0.959 91 L HN 0.600 nan 8.230 nan 0.000 0.457 92 G N 0.261 109.043 108.800 -0.031 0.000 2.705 92 G HA2 -0.183 3.768 3.960 -0.015 0.000 0.686 92 G HA3 -0.183 3.768 3.960 -0.015 0.000 0.686 92 G C 0.299 175.216 174.900 0.027 0.000 1.285 92 G CA -0.479 44.622 45.100 0.003 0.000 0.800 92 G HN 0.064 nan 8.290 nan 0.000 0.611 93 E N 0.612 120.835 120.200 0.039 0.000 2.051 93 E HA -0.151 4.190 4.350 -0.015 0.000 0.192 93 E C 2.990 179.619 176.600 0.048 0.000 0.991 93 E CA 1.913 58.342 56.400 0.048 0.000 0.799 93 E CB -0.519 29.202 29.700 0.036 0.000 0.748 93 E HN 1.058 nan 8.360 nan 0.000 0.449 94 A N 1.460 124.305 122.820 0.041 0.000 1.908 94 A HA -0.193 4.118 4.320 -0.015 0.000 0.218 94 A C 2.265 179.888 177.584 0.065 0.000 1.181 94 A CA 1.567 53.634 52.037 0.050 0.000 0.627 94 A CB -0.644 18.381 19.000 0.041 0.000 0.818 94 A HN 0.245 nan 8.150 nan 0.000 0.445 95 L N -0.261 120.991 121.223 0.048 0.000 2.027 95 L HA -0.098 4.233 4.340 -0.015 0.000 0.206 95 L C 2.122 179.011 176.870 0.032 0.000 1.074 95 L CA 1.483 56.354 54.840 0.052 0.000 0.745 95 L CB -0.506 41.558 42.059 0.008 0.000 0.898 95 L HN 0.323 nan 8.230 nan 0.000 0.433 96 I N -0.125 120.464 120.570 0.032 0.000 2.143 96 I HA -0.407 3.754 4.170 -0.015 0.000 0.245 96 I C 2.601 178.771 176.117 0.089 0.000 1.068 96 I CA 1.843 63.185 61.300 0.070 0.000 1.326 96 I CB -1.133 36.953 38.000 0.144 0.000 1.028 96 I HN 0.560 nan 8.210 nan 0.000 0.412 97 Q N -0.397 119.459 119.800 0.093 0.000 2.163 97 Q HA -0.165 4.166 4.340 -0.015 0.000 0.198 97 Q C 1.790 177.871 176.000 0.135 0.000 0.954 97 Q CA 0.974 56.840 55.803 0.104 0.000 0.851 97 Q CB 0.177 28.964 28.738 0.081 0.000 0.928 97 Q HN 0.427 nan 8.270 nan 0.000 0.459 98 D N 0.619 121.113 120.400 0.156 0.000 2.123 98 D HA -0.164 4.467 4.640 -0.015 0.000 0.196 98 D C 1.834 178.336 176.300 0.336 0.000 0.992 98 D CA 0.902 55.058 54.000 0.260 0.000 0.833 98 D CB -0.118 40.868 40.800 0.311 0.000 0.954 98 D HN 0.198 nan 8.370 nan 0.000 0.455 99 L N 0.229 121.496 121.223 0.073 0.000 2.012 99 L HA -0.163 4.168 4.340 -0.015 0.000 0.210 99 L C 2.467 179.406 176.870 0.115 0.000 1.073 99 L CA 0.845 55.587 54.840 -0.164 0.000 0.748 99 L CB -0.239 41.608 42.059 -0.353 0.000 0.891 99 L HN 0.053 nan 8.230 nan 0.000 0.431 100 I N -0.386 120.260 120.570 0.127 0.000 2.142 100 I HA -0.315 3.846 4.170 -0.015 0.000 0.240 100 I C 2.249 178.486 176.117 0.200 0.000 1.078 100 I CA 1.197 62.593 61.300 0.161 0.000 1.343 100 I CB -0.452 37.637 38.000 0.148 0.000 1.046 100 I HN 0.341 nan 8.210 nan 0.000 0.405 101 N N 0.402 119.223 118.700 0.201 0.000 2.061 101 N HA -0.275 4.456 4.740 -0.015 0.000 0.193 101 N C 1.787 177.444 175.510 0.246 0.000 1.030 101 N CA 1.615 54.780 53.050 0.192 0.000 0.856 101 N CB -0.791 37.804 38.487 0.180 0.000 1.023 101 N HN 0.391 nan 8.380 nan 0.000 0.424 102 Y N 1.347 121.798 120.300 0.252 0.000 2.097 102 Y HA -0.271 4.270 4.550 -0.015 0.000 0.282 102 Y C 2.524 178.633 175.900 0.349 0.000 1.152 102 Y CA 1.574 59.866 58.100 0.320 0.000 1.136 102 Y CB -0.567 38.192 38.460 0.499 0.000 0.975 102 Y HN 0.086 nan 8.280 nan 0.000 0.498 103 C N 0.170 119.771 119.300 0.502 0.000 2.425 103 C HA -0.167 4.284 4.460 -0.015 0.000 0.277 103 C C 2.801 177.994 174.990 0.339 0.000 1.280 103 C CA 0.960 60.301 59.018 0.538 0.000 1.744 103 C CB -1.515 26.491 27.740 0.443 0.000 1.989 103 C HN 0.602 nan 8.230 nan 0.000 0.491 104 L N 0.819 122.163 121.223 0.200 0.000 1.989 104 L HA -0.180 4.152 4.340 -0.015 0.000 0.211 104 L C 2.678 179.555 176.870 0.012 0.000 1.071 104 L CA 1.826 56.721 54.840 0.091 0.000 0.749 104 L CB -0.790 41.314 42.059 0.075 0.000 0.890 104 L HN 0.325 nan 8.230 nan 0.000 0.431 105 S N -1.409 114.289 115.700 -0.004 0.000 2.383 105 S HA -0.223 4.238 4.470 -0.015 0.000 0.227 105 S C 1.795 176.306 174.600 -0.148 0.000 1.026 105 S CA 1.131 59.282 58.200 -0.081 0.000 0.981 105 S CB -0.446 62.701 63.200 -0.089 0.000 0.818 105 S HN 0.365 nan 8.310 nan 0.000 0.472 106 Y N 1.973 122.069 120.300 -0.340 0.000 2.114 106 Y HA -0.128 4.410 4.550 -0.019 0.000 0.284 106 Y C 2.061 177.727 175.900 -0.389 0.000 1.143 106 Y CA 1.409 59.216 58.100 -0.488 0.000 1.135 106 Y CB -0.324 37.676 38.460 -0.767 0.000 0.980 106 Y HN 0.119 nan 8.280 nan 0.000 0.499 107 I N 0.199 120.782 120.570 0.022 0.000 2.194 107 I HA -0.411 3.750 4.170 -0.015 0.000 0.246 107 I C 2.644 178.691 176.117 -0.117 0.000 1.093 107 I CA 1.338 62.650 61.300 0.021 0.000 1.355 107 I CB -0.743 37.307 38.000 0.084 0.000 1.046 107 I HN 0.365 nan 8.210 nan 0.000 0.413 108 A N 0.619 123.343 122.820 -0.160 0.000 1.986 108 A HA -0.231 4.081 4.320 -0.015 0.000 0.220 108 A C 2.202 179.694 177.584 -0.154 0.000 1.171 108 A CA 1.695 53.632 52.037 -0.167 0.000 0.640 108 A CB -0.428 18.485 19.000 -0.144 0.000 0.811 108 A HN 0.425 nan 8.150 nan 0.000 0.451 109 K N -0.870 119.407 120.400 -0.205 0.000 2.400 109 K HA 0.243 4.554 4.320 -0.015 0.000 0.194 109 K C -0.166 176.303 176.600 -0.219 0.000 1.033 109 K CA 0.034 56.181 56.287 -0.233 0.000 1.021 109 K CB 0.161 32.462 32.500 -0.332 0.000 0.808 109 K HN 0.466 nan 8.250 nan 0.000 0.505 110 I N 2.484 122.950 120.570 -0.175 0.000 2.416 110 I HA 0.024 4.185 4.170 -0.015 0.000 0.288 110 I C 0.290 176.398 176.117 -0.015 0.000 1.051 110 I CA -0.496 60.753 61.300 -0.086 0.000 1.375 110 I CB 0.601 38.625 38.000 0.040 0.000 1.407 110 I HN -0.219 nan 8.210 nan 0.000 0.516 111 K N 7.527 127.921 120.400 -0.010 0.000 2.312 111 K HA 0.561 4.872 4.320 -0.015 0.000 0.287 111 K C -0.688 175.948 176.600 0.061 0.000 1.062 111 K CA -0.108 56.188 56.287 0.014 0.000 0.934 111 K CB 0.593 33.089 32.500 -0.007 0.000 1.027 111 K HN 0.495 nan 8.250 nan 0.000 0.478 112 L N 4.022 125.297 121.223 0.087 0.000 2.359 112 L HA 0.414 4.745 4.340 -0.015 0.000 0.256 112 L C -1.181 175.755 176.870 0.109 0.000 1.026 112 L CA -1.812 53.109 54.840 0.134 0.000 0.828 112 L CB 2.020 44.213 42.059 0.223 0.000 1.406 112 L HN 0.398 nan 8.230 nan 0.000 0.413 113 P HA 0.003 nan 4.420 nan 0.000 0.219 113 P C -0.526 176.835 177.300 0.102 0.000 1.150 113 P CA 1.167 64.322 63.100 0.092 0.000 0.814 113 P CB 0.336 32.086 31.700 0.084 0.000 0.787 114 K N -0.949 119.534 120.400 0.138 0.000 2.508 114 K HA 0.523 4.834 4.320 -0.015 0.000 0.260 114 K C -0.626 176.072 176.600 0.164 0.000 0.949 114 K CA -0.719 55.645 56.287 0.128 0.000 0.834 114 K CB 2.858 35.425 32.500 0.111 0.000 1.365 114 K HN -0.235 nan 8.250 nan 0.000 0.437 115 K N 1.659 122.160 120.400 0.169 0.000 2.422 115 K HA 0.465 4.776 4.320 -0.015 0.000 0.251 115 K C -0.188 176.545 176.600 0.221 0.000 0.933 115 K CA -0.918 55.530 56.287 0.267 0.000 0.798 115 K CB 1.976 34.679 32.500 0.337 0.000 1.238 115 K HN 0.364 nan 8.250 nan 0.000 0.428 116 R N 0.388 120.958 120.500 0.117 0.000 2.151 116 R HA 0.528 4.859 4.340 -0.015 0.000 0.121 116 R C 0.417 176.570 176.300 -0.244 0.000 1.786 116 R CA -0.301 55.770 56.100 -0.047 0.000 1.534 116 R CB -0.081 30.155 30.300 -0.108 0.000 1.290 116 R HN 0.794 nan 8.270 nan 0.000 0.464 117 G N -1.216 107.216 108.800 -0.613 0.000 2.600 117 G HA2 0.364 4.316 3.960 -0.015 0.000 0.293 117 G HA3 0.364 4.316 3.960 -0.015 0.000 0.293 117 G C -1.295 173.199 174.900 -0.678 0.000 1.408 117 G CA 0.070 44.756 45.100 -0.690 0.000 0.782 117 G HN 0.201 nan 8.290 nan 0.000 0.482 118 T N 0.260 114.590 114.554 -0.373 0.000 3.704 118 T HA -0.221 4.120 4.350 -0.015 0.000 0.388 118 T C 0.878 175.397 174.700 -0.301 0.000 0.763 118 T CA 1.350 63.315 62.100 -0.225 0.000 2.005 118 T CB -1.505 67.264 68.868 -0.165 0.000 1.752 118 T HN 0.586 nan 8.240 nan 0.000 0.747 119 F N 0.121 120.064 119.950 -0.011 0.000 2.259 119 F HA 0.286 4.805 4.527 -0.014 0.000 0.298 119 F C 1.590 177.368 175.800 -0.036 0.000 1.088 119 F CA 0.500 58.491 58.000 -0.015 0.000 1.358 119 F CB 0.263 39.282 39.000 0.032 0.000 1.040 119 F HN 0.442 nan 8.300 nan 0.000 0.505 120 I N 0.514 121.171 120.570 0.145 0.000 2.439 120 I HA 0.198 4.359 4.170 -0.015 0.000 0.283 120 I C -0.569 175.583 176.117 0.059 0.000 1.023 120 I CA -0.543 60.803 61.300 0.076 0.000 1.100 120 I CB 1.773 39.850 38.000 0.129 0.000 1.238 120 I HN -0.081 nan 8.210 nan 0.000 0.445 121 E N 6.489 126.693 120.200 0.006 0.000 2.133 121 E HA 0.312 4.653 4.350 -0.015 0.000 0.274 121 E C -1.558 175.079 176.600 0.061 0.000 0.930 121 E CA -0.636 55.783 56.400 0.032 0.000 0.770 121 E CB 1.379 31.067 29.700 -0.020 0.000 1.104 121 E HN 0.430 nan 8.360 nan 0.000 0.403 122 F N 4.633 124.574 119.950 -0.014 0.000 2.411 122 F HA 0.404 4.920 4.527 -0.019 0.000 0.355 122 F C -0.196 175.606 175.800 0.003 0.000 1.117 122 F CA -0.384 57.614 58.000 -0.003 0.000 1.139 122 F CB 0.535 39.539 39.000 0.006 0.000 1.120 122 F HN 0.408 nan 8.300 nan 0.000 0.493 123 R N 3.865 124.267 120.500 -0.164 0.000 2.832 123 R HA 0.292 4.624 4.340 -0.015 0.000 0.271 123 R C 0.948 177.189 176.300 -0.099 0.000 0.996 123 R CA -1.009 55.062 56.100 -0.048 0.000 0.977 123 R CB 1.089 31.348 30.300 -0.067 0.000 1.168 123 R HN 0.577 nan 8.270 nan 0.000 0.482 124 N N 0.248 118.971 118.700 0.039 0.000 2.137 124 N HA -0.130 4.602 4.740 -0.015 0.000 0.190 124 N C 0.803 176.350 175.510 0.061 0.000 1.017 124 N CA 1.535 54.628 53.050 0.072 0.000 0.859 124 N CB -0.119 38.401 38.487 0.056 0.000 1.002 124 N HN 0.662 nan 8.380 nan 0.000 0.428 128 N N 2.681 121.286 118.700 -0.158 0.000 2.426 128 N HA 0.564 5.295 4.740 -0.015 0.000 0.275 128 N C -1.476 173.869 175.510 -0.276 0.000 1.019 128 N CA -0.236 52.697 53.050 -0.194 0.000 0.941 128 N CB 2.088 40.496 38.487 -0.131 0.000 1.123 128 N HN 0.322 nan 8.380 nan 0.000 0.486 129 V N 2.056 121.646 119.914 -0.540 0.000 2.495 129 V HA 0.392 4.503 4.120 -0.015 0.000 0.298 129 V C -0.129 175.592 176.094 -0.621 0.000 1.031 129 V CA -0.709 61.214 62.300 -0.629 0.000 0.871 129 V CB 1.487 32.631 31.823 -1.131 0.000 0.988 129 V HN 0.708 nan 8.190 nan 0.000 0.432 130 S N 5.301 120.846 115.700 -0.258 0.000 2.707 130 S HA 0.519 4.980 4.470 -0.015 0.000 0.303 130 S C -2.013 172.618 174.600 0.052 0.000 1.132 130 S CA -1.365 56.731 58.200 -0.173 0.000 1.046 130 S CB 2.099 65.173 63.200 -0.209 0.000 1.004 130 S HN 0.505 nan 8.310 nan 0.000 0.483 131 P HA -0.058 nan 4.420 nan 0.000 0.218 131 P C 1.305 178.760 177.300 0.258 0.000 1.148 131 P CA 0.713 63.997 63.100 0.306 0.000 0.822 131 P CB 0.127 32.090 31.700 0.438 0.000 0.784 132 I N -2.307 118.207 120.570 -0.095 0.000 2.584 132 I HA 0.153 4.314 4.170 -0.015 0.000 0.255 132 I C 0.438 176.502 176.117 -0.088 0.000 1.145 132 I CA 0.912 62.194 61.300 -0.030 0.000 1.462 132 I CB -0.260 37.602 38.000 -0.231 0.000 1.102 132 I HN 0.047 nan 8.210 nan 0.000 0.433 133 G N 1.131 109.756 108.800 -0.291 0.000 3.067 133 G HA2 -0.172 3.780 3.960 -0.015 0.000 0.686 133 G HA3 -0.172 3.780 3.960 -0.015 0.000 0.686 133 G C 0.125 174.804 174.900 -0.368 0.000 1.119 133 G CA -0.395 44.319 45.100 -0.644 0.000 0.790 133 G HN 0.312 nan 8.290 nan 0.000 0.605 134 R N 1.038 121.358 120.500 -0.300 0.000 2.237 134 R HA -0.054 4.278 4.340 -0.015 0.000 0.219 134 R C 2.726 178.929 176.300 -0.160 0.000 1.080 134 R CA 1.487 57.471 56.100 -0.194 0.000 0.995 134 R CB -0.093 30.117 30.300 -0.150 0.000 0.875 134 R HN 0.791 nan 8.270 nan 0.000 0.462 135 S N 0.518 116.104 115.700 -0.190 0.000 2.561 135 S HA -0.053 4.409 4.470 -0.015 0.000 0.225 135 S C 1.460 176.000 174.600 -0.099 0.000 0.977 135 S CA -0.109 58.013 58.200 -0.130 0.000 0.926 135 S CB -0.932 62.191 63.200 -0.129 0.000 0.769 135 S HN 0.434 nan 8.310 nan 0.000 0.533 136 C N 3.383 122.618 119.300 -0.108 0.000 2.692 136 C HA 0.562 5.013 4.460 -0.015 0.000 0.409 136 C C 1.329 176.300 174.990 -0.031 0.000 1.284 136 C CA -0.833 58.150 59.018 -0.058 0.000 1.909 136 C CB -0.768 26.945 27.740 -0.044 0.000 2.713 136 C HN 0.601 nan 8.230 nan 0.000 0.649 137 S N 1.755 117.451 115.700 -0.008 0.000 2.617 137 S HA 0.098 4.559 4.470 -0.015 0.000 0.259 137 S C 1.076 175.684 174.600 0.015 0.000 1.301 137 S CA 0.252 58.453 58.200 0.002 0.000 0.984 137 S CB 0.609 63.816 63.200 0.011 0.000 0.954 137 S HN 1.000 nan 8.310 nan 0.000 0.572 138 Q N 0.720 120.529 119.800 0.016 0.000 2.077 138 Q HA -0.236 4.096 4.340 -0.015 0.000 0.206 138 Q C 1.634 177.662 176.000 0.047 0.000 0.989 138 Q CA 2.406 58.225 55.803 0.027 0.000 0.853 138 Q CB -0.568 28.183 28.738 0.021 0.000 0.907 138 Q HN 0.883 nan 8.270 nan 0.000 0.418 139 E N 0.586 120.813 120.200 0.045 0.000 2.106 139 E HA -0.150 4.191 4.350 -0.015 0.000 0.192 139 E C 1.971 178.617 176.600 0.076 0.000 0.984 139 E CA 1.432 57.867 56.400 0.057 0.000 0.806 139 E CB -0.049 29.678 29.700 0.046 0.000 0.750 139 E HN 0.503 nan 8.360 nan 0.000 0.458 140 E N 0.488 120.731 120.200 0.071 0.000 2.072 140 E HA -0.195 4.146 4.350 -0.015 0.000 0.191 140 E C 2.155 178.838 176.600 0.138 0.000 0.985 140 E CA 1.004 57.460 56.400 0.093 0.000 0.801 140 E CB -0.130 29.610 29.700 0.065 0.000 0.750 140 E HN 0.126 nan 8.360 nan 0.000 0.452 141 R N 0.927 121.494 120.500 0.112 0.000 2.091 141 R HA -0.173 4.158 4.340 -0.015 0.000 0.238 141 R C 2.133 178.577 176.300 0.241 0.000 1.136 141 R CA 1.330 57.522 56.100 0.154 0.000 0.959 141 R CB -0.172 30.173 30.300 0.075 0.000 0.856 141 R HN 0.075 nan 8.270 nan 0.000 0.437 142 I N 1.777 122.457 120.570 0.183 0.000 2.179 142 I HA -0.242 3.919 4.170 -0.015 0.000 0.242 142 I C 2.426 178.666 176.117 0.204 0.000 1.088 142 I CA 1.619 63.043 61.300 0.208 0.000 1.357 142 I CB -1.328 36.755 38.000 0.138 0.000 1.051 142 I HN 0.441 nan 8.210 nan 0.000 0.409 143 E N 0.436 120.734 120.200 0.163 0.000 2.058 143 E HA -0.306 4.035 4.350 -0.015 0.000 0.194 143 E C 2.407 179.098 176.600 0.151 0.000 0.997 143 E CA 1.540 58.017 56.400 0.128 0.000 0.801 143 E CB -0.358 29.412 29.700 0.116 0.000 0.746 143 E HN 0.338 nan 8.360 nan 0.000 0.450 144 F N 0.312 120.332 119.950 0.117 0.000 2.126 144 F HA -0.259 4.259 4.527 -0.016 0.000 0.299 144 F C 2.195 178.103 175.800 0.180 0.000 1.096 144 F CA 1.786 59.869 58.000 0.139 0.000 1.255 144 F CB -0.519 38.571 39.000 0.149 0.000 0.997 144 F HN 0.165 nan 8.300 nan 0.000 0.479 145 Y N 1.915 122.314 120.300 0.164 0.000 2.274 145 Y HA -0.182 4.359 4.550 -0.015 0.000 0.290 145 Y C 2.248 178.115 175.900 -0.055 0.000 1.145 145 Y CA 1.960 60.108 58.100 0.079 0.000 1.203 145 Y CB -0.783 37.769 38.460 0.154 0.000 0.984 145 Y HN 0.444 nan 8.280 nan 0.000 0.533 146 E N -0.817 119.298 120.200 -0.142 0.000 2.107 146 E HA -0.161 4.180 4.350 -0.015 0.000 0.191 146 E C 2.076 178.537 176.600 -0.232 0.000 0.982 146 E CA 1.107 57.366 56.400 -0.235 0.000 0.809 146 E CB -0.750 28.882 29.700 -0.113 0.000 0.756 146 E HN 0.396 nan 8.360 nan 0.000 0.459 147 L N 2.407 123.499 121.223 -0.219 0.000 1.989 147 L HA -0.213 4.118 4.340 -0.015 0.000 0.211 147 L C 2.040 178.720 176.870 -0.317 0.000 1.071 147 L CA 2.393 57.090 54.840 -0.239 0.000 0.749 147 L CB -0.613 41.302 42.059 -0.239 0.000 0.890 147 L HN 0.081 nan 8.230 nan 0.000 0.431 148 D N -0.784 119.310 120.400 -0.510 0.000 2.123 148 D HA -0.235 4.396 4.640 -0.015 0.000 0.196 148 D C 2.131 178.307 176.300 -0.208 0.000 0.992 148 D CA 1.507 55.269 54.000 -0.397 0.000 0.833 148 D CB 0.001 40.566 40.800 -0.390 0.000 0.954 148 D HN 0.325 nan 8.370 nan 0.000 0.455 149 K N -0.194 120.036 120.400 -0.283 0.000 2.097 149 K HA -0.160 4.151 4.320 -0.015 0.000 0.206 149 K C 2.176 178.689 176.600 -0.144 0.000 1.049 149 K CA 0.968 57.115 56.287 -0.233 0.000 0.933 149 K CB -0.042 32.250 32.500 -0.347 0.000 0.717 149 K HN 0.121 nan 8.250 nan 0.000 0.442 150 K N 0.530 120.844 120.400 -0.144 0.000 2.098 150 K HA -0.079 4.232 4.320 -0.015 0.000 0.203 150 K C 1.655 178.212 176.600 -0.072 0.000 1.051 150 K CA 0.976 57.206 56.287 -0.096 0.000 0.957 150 K CB 0.377 32.822 32.500 -0.091 0.000 0.738 150 K HN -0.007 nan 8.250 nan 0.000 0.447 151 E N 0.304 120.454 120.200 -0.083 0.000 2.364 151 E HA -0.006 4.335 4.350 -0.015 0.000 0.196 151 E C -0.284 176.303 176.600 -0.022 0.000 0.990 151 E CA 0.204 56.573 56.400 -0.051 0.000 0.886 151 E CB 0.068 29.734 29.700 -0.056 0.000 0.866 151 E HN 0.279 nan 8.360 nan 0.000 0.493 152 N N 0.764 119.449 118.700 -0.025 0.000 2.727 152 N HA -0.172 4.559 4.740 -0.015 0.000 0.251 152 N C 0.687 176.242 175.510 0.076 0.000 1.040 152 N CA 0.216 53.279 53.050 0.022 0.000 0.712 152 N CB -0.805 37.692 38.487 0.017 0.000 0.912 152 N HN 0.140 nan 8.380 nan 0.000 0.545 153 I N -0.317 120.313 120.570 0.101 0.000 2.142 153 I HA -0.249 3.912 4.170 -0.015 0.000 0.240 153 I C 2.399 178.713 176.117 0.328 0.000 1.078 153 I CA 1.577 63.007 61.300 0.217 0.000 1.343 153 I CB -0.494 37.661 38.000 0.258 0.000 1.046 153 I HN 0.396 nan 8.210 nan 0.000 0.405 154 R N 0.385 121.093 120.500 0.348 0.000 2.070 154 R HA -0.200 4.131 4.340 -0.015 0.000 0.233 154 R C 2.325 178.653 176.300 0.047 0.000 1.137 154 R CA 1.395 57.679 56.100 0.307 0.000 0.945 154 R CB -0.467 30.066 30.300 0.389 0.000 0.845 154 R HN 0.434 nan 8.270 nan 0.000 0.430 155 Q N 1.095 120.929 119.800 0.057 0.000 2.096 155 Q HA -0.264 4.067 4.340 -0.015 0.000 0.208 155 Q C 2.053 178.034 176.000 -0.032 0.000 0.993 155 Q CA 1.918 57.712 55.803 -0.015 0.000 0.862 155 Q CB 0.003 28.749 28.738 0.013 0.000 0.915 155 Q HN 0.172 nan 8.270 nan 0.000 0.416 156 K N -0.667 119.764 120.400 0.051 0.000 2.057 156 K HA -0.164 4.147 4.320 -0.015 0.000 0.207 156 K C 1.981 178.656 176.600 0.124 0.000 1.049 156 K CA 1.190 57.531 56.287 0.089 0.000 0.931 156 K CB -0.243 32.345 32.500 0.147 0.000 0.714 156 K HN 0.173 nan 8.250 nan 0.000 0.440 157 F N 1.145 121.034 119.950 -0.101 0.000 2.102 157 F HA -0.174 4.341 4.527 -0.021 0.000 0.298 157 F C 1.904 177.395 175.800 -0.515 0.000 1.105 157 F CA 0.968 58.713 58.000 -0.426 0.000 1.239 157 F CB -0.710 38.079 39.000 -0.352 0.000 0.991 157 F HN -0.215 nan 8.300 nan 0.000 0.474 158 V N 0.463 120.102 119.914 -0.457 0.000 2.343 158 V HA -0.297 3.814 4.120 -0.015 0.000 0.247 158 V C 2.772 178.528 176.094 -0.565 0.000 1.051 158 V CA 1.790 63.646 62.300 -0.740 0.000 1.036 158 V CB -1.546 29.852 31.823 -0.708 0.000 0.654 158 V HN 0.436 nan 8.190 nan 0.000 0.451 159 A N -0.054 122.587 122.820 -0.299 0.000 1.883 159 A HA -0.280 4.031 4.320 -0.015 0.000 0.217 159 A C 1.988 179.478 177.584 -0.157 0.000 1.186 159 A CA 2.176 54.092 52.037 -0.201 0.000 0.624 159 A CB -0.732 18.212 19.000 -0.093 0.000 0.822 159 A HN 0.545 nan 8.150 nan 0.000 0.444 160 D N -0.042 120.327 120.400 -0.052 0.000 2.104 160 D HA -0.143 4.488 4.640 -0.015 0.000 0.194 160 D C 1.898 178.166 176.300 -0.054 0.000 0.994 160 D CA 1.197 55.234 54.000 0.061 0.000 0.830 160 D CB -0.420 40.574 40.800 0.323 0.000 0.959 160 D HN 0.439 nan 8.370 nan 0.000 0.452 161 L N 0.172 121.306 121.223 -0.148 0.000 2.083 161 L HA -0.107 4.225 4.340 -0.015 0.000 0.209 161 L C 2.611 179.325 176.870 -0.261 0.000 1.083 161 L CA 0.892 55.604 54.840 -0.213 0.000 0.752 161 L CB -0.177 41.687 42.059 -0.325 0.000 0.899 161 L HN -0.039 nan 8.230 nan 0.000 0.433 162 R N 0.297 120.476 120.500 -0.535 0.000 2.096 162 R HA -0.220 4.111 4.340 -0.015 0.000 0.235 162 R C 2.321 178.546 176.300 -0.125 0.000 1.127 162 R CA 1.697 57.577 56.100 -0.367 0.000 0.968 162 R CB -0.026 30.037 30.300 -0.396 0.000 0.861 162 R HN 0.230 nan 8.270 nan 0.000 0.440 163 K N 0.477 120.791 120.400 -0.143 0.000 1.984 163 K HA -0.218 4.093 4.320 -0.015 0.000 0.209 163 K C 1.950 178.449 176.600 -0.167 0.000 1.046 163 K CA 1.888 58.107 56.287 -0.114 0.000 0.934 163 K CB -0.163 32.285 32.500 -0.088 0.000 0.717 163 K HN -0.060 nan 8.250 nan 0.000 0.438 164 E N 0.043 120.080 120.200 -0.271 0.000 2.114 164 E HA -0.190 4.151 4.350 -0.015 0.000 0.199 164 E C 0.546 176.704 176.600 -0.737 0.000 1.008 164 E CA 1.665 57.724 56.400 -0.568 0.000 0.810 164 E CB -0.088 29.048 29.700 -0.939 0.000 0.739 164 E HN 0.400 nan 8.360 nan 0.000 0.456 165 F N -0.441 119.428 119.950 -0.135 0.000 2.791 165 F HA 0.496 5.028 4.527 0.008 0.000 0.308 165 F C 0.307 176.093 175.800 -0.024 0.000 1.138 165 F CA -0.154 57.811 58.000 -0.058 0.000 1.294 165 F CB 0.016 39.013 39.000 -0.006 0.000 0.975 165 F HN -0.031 nan 8.300 nan 0.000 0.512 166 A N 0.013 122.851 122.820 0.029 0.000 2.498 166 A HA 0.438 4.749 4.320 -0.015 0.000 0.239 166 A C 1.603 179.198 177.584 0.018 0.000 1.068 166 A CA 0.851 52.901 52.037 0.023 0.000 0.766 166 A CB -0.411 18.577 19.000 -0.020 0.000 1.003 166 A HN 1.074 nan 8.150 nan 0.000 0.497 167 G N 1.187 109.998 108.800 0.018 0.000 2.234 167 G HA2 -0.247 3.704 3.960 -0.015 0.000 0.260 167 G HA3 -0.247 3.704 3.960 -0.015 0.000 0.260 167 G C 0.813 175.719 174.900 0.010 0.000 0.987 167 G CA 0.656 45.761 45.100 0.008 0.000 0.625 167 G HN 0.716 nan 8.290 nan 0.000 0.532 168 K N 0.821 121.240 120.400 0.032 0.000 2.404 168 K HA 0.342 4.653 4.320 -0.015 0.000 0.194 168 K C 1.595 178.167 176.600 -0.047 0.000 1.023 168 K CA 0.667 56.963 56.287 0.015 0.000 1.094 168 K CB 0.174 32.726 32.500 0.087 0.000 0.841 168 K HN 1.500 nan 8.250 nan 0.000 0.523 169 G N 2.089 110.860 108.800 -0.048 0.000 2.256 169 G HA2 -0.244 3.707 3.960 -0.015 0.000 0.272 169 G HA3 -0.244 3.707 3.960 -0.015 0.000 0.272 169 G C -0.230 174.564 174.900 -0.177 0.000 1.076 169 G CA -0.003 45.048 45.100 -0.082 0.000 0.882 169 G HN 0.203 nan 8.290 nan 0.000 0.497 170 L N -0.207 120.877 121.223 -0.233 0.000 2.346 170 L HA 0.744 5.076 4.340 -0.015 0.000 0.274 170 L C 0.471 176.979 176.870 -0.604 0.000 1.007 170 L CA -0.917 53.635 54.840 -0.480 0.000 0.818 170 L CB 2.293 44.023 42.059 -0.547 0.000 1.284 170 L HN 0.156 nan 8.230 nan 0.000 0.424 171 T N 0.828 114.817 114.554 -0.941 0.000 2.940 171 T HA 0.685 5.026 4.350 -0.015 0.000 0.288 171 T C -0.886 172.975 174.700 -1.399 0.000 1.033 171 T CA -0.335 61.218 62.100 -0.912 0.000 1.033 171 T CB 1.384 69.724 68.868 -0.879 0.000 1.079 171 T HN 0.111 nan 8.240 nan 0.000 0.496 172 F N 0.723 120.402 119.950 -0.452 0.000 2.561 172 F HA 0.690 5.204 4.527 -0.022 0.000 0.321 172 F C 0.471 176.205 175.800 -0.111 0.000 1.065 172 F CA -0.799 57.036 58.000 -0.274 0.000 0.934 172 F CB 2.232 41.097 39.000 -0.226 0.000 1.215 172 F HN 0.446 nan 8.300 nan 0.000 0.471 173 S N 2.800 118.633 115.700 0.221 0.000 2.652 173 S HA 0.586 5.047 4.470 -0.015 0.000 0.273 173 S C -1.213 173.540 174.600 0.255 0.000 1.172 173 S CA -0.483 57.860 58.200 0.238 0.000 1.009 173 S CB 0.285 63.700 63.200 0.357 0.000 1.094 173 S HN 0.508 nan 8.310 nan 0.000 0.471 174 I N 4.416 125.100 120.570 0.190 0.000 2.342 174 I HA 0.670 4.832 4.170 -0.015 0.000 0.291 174 I C 0.965 177.175 176.117 0.155 0.000 1.010 174 I CA -0.204 61.220 61.300 0.206 0.000 1.308 174 I CB 1.333 39.425 38.000 0.154 0.000 1.400 174 I HN 0.721 nan 8.210 nan 0.000 0.488 175 G N 2.888 111.774 108.800 0.143 0.000 2.645 175 G HA2 0.641 4.592 3.960 -0.015 0.000 0.292 175 G HA3 0.641 4.592 3.960 -0.015 0.000 0.292 175 G C -0.327 174.605 174.900 0.055 0.000 1.415 175 G CA -0.191 44.964 45.100 0.092 0.000 0.785 175 G HN 0.980 nan 8.290 nan 0.000 0.483 176 G N -0.651 108.150 108.800 0.002 0.000 2.575 176 G HA2 -0.219 3.732 3.960 -0.015 0.000 0.267 176 G HA3 -0.219 3.732 3.960 -0.015 0.000 0.267 176 G C 0.662 175.478 174.900 -0.140 0.000 1.264 176 G CA 1.032 46.088 45.100 -0.074 0.000 0.935 176 G HN 0.928 nan 8.290 nan 0.000 0.568 177 Q N -0.587 119.108 119.800 -0.174 0.000 2.353 177 Q HA 0.331 4.662 4.340 -0.015 0.000 0.240 177 Q C 1.997 178.089 176.000 0.155 0.000 0.868 177 Q CA 0.720 56.346 55.803 -0.296 0.000 0.944 177 Q CB 0.677 29.153 28.738 -0.437 0.000 1.104 177 Q HN 0.799 nan 8.270 nan 0.000 0.531 178 I N -2.949 117.664 120.570 0.071 0.000 4.442 178 I HA 0.307 4.468 4.170 -0.015 0.000 0.331 178 I C 0.044 176.103 176.117 -0.096 0.000 1.364 178 I CA -0.083 61.193 61.300 -0.039 0.000 1.207 178 I CB 0.366 38.248 38.000 -0.197 0.000 1.298 178 I HN -0.025 nan 8.210 nan 0.000 0.463 179 S N 1.348 117.050 115.700 0.003 0.000 2.651 179 S HA 0.846 5.307 4.470 -0.015 0.000 0.279 179 S C -0.856 173.783 174.600 0.063 0.000 1.148 179 S CA -0.546 57.602 58.200 -0.086 0.000 0.837 179 S CB 2.171 65.274 63.200 -0.161 0.000 1.138 179 S HN 0.360 nan 8.310 nan 0.000 0.478 180 F N -0.942 119.001 119.950 -0.011 0.000 2.613 180 F HA 0.838 5.354 4.527 -0.018 0.000 0.314 180 F C -1.219 174.583 175.800 0.002 0.000 1.075 180 F CA -0.965 57.039 58.000 0.008 0.000 0.945 180 F CB 0.892 39.892 39.000 0.001 0.000 1.310 180 F HN 0.409 nan 8.300 nan 0.000 0.467 181 D N 1.348 121.916 120.400 0.279 0.000 2.185 181 D HA 0.575 5.206 4.640 -0.015 0.000 0.247 181 D C -0.960 175.468 176.300 0.213 0.000 1.027 181 D CA -0.249 53.868 54.000 0.195 0.000 0.861 181 D CB 2.667 43.623 40.800 0.261 0.000 1.202 181 D HN 0.439 nan 8.370 nan 0.000 0.453 182 V N 2.781 122.717 119.914 0.038 0.000 2.487 182 V HA 0.632 4.744 4.120 -0.015 0.000 0.298 182 V C -0.528 175.430 176.094 -0.226 0.000 1.028 182 V CA -0.808 61.308 62.300 -0.308 0.000 0.860 182 V CB 0.763 32.424 31.823 -0.269 0.000 0.991 182 V HN 0.481 nan 8.190 nan 0.000 0.427 183 F N 3.411 123.110 119.950 -0.418 0.000 2.654 183 F HA 0.865 5.386 4.527 -0.011 0.000 0.308 183 F C -3.219 172.309 175.800 -0.453 0.000 1.108 183 F CA -3.050 54.732 58.000 -0.362 0.000 0.957 183 F CB 1.284 40.176 39.000 -0.179 0.000 1.309 183 F HN 0.239 nan 8.300 nan 0.000 0.446 184 P HA 0.077 nan 4.420 nan 0.000 0.269 184 P C -0.777 176.334 177.300 -0.315 0.000 1.215 184 P CA 0.054 62.771 63.100 -0.638 0.000 0.780 184 P CB 0.515 31.374 31.700 -1.402 0.000 0.898 185 D N 1.153 121.432 120.400 -0.202 0.000 2.493 185 D HA 0.207 4.838 4.640 -0.015 0.000 0.240 185 D C 1.607 178.020 176.300 0.189 0.000 1.142 185 D CA 1.792 55.779 54.000 -0.022 0.000 0.872 185 D CB -0.147 40.641 40.800 -0.019 0.000 1.173 185 D HN 0.678 nan 8.370 nan 0.000 0.467 186 G N 2.104 111.059 108.800 0.259 0.000 2.159 186 G HA2 -0.279 3.672 3.960 -0.015 0.000 0.256 186 G HA3 -0.279 3.672 3.960 -0.015 0.000 0.256 186 G C 0.374 175.537 174.900 0.439 0.000 0.977 186 G CA -0.193 45.077 45.100 0.285 0.000 0.652 186 G HN 0.483 nan 8.290 nan 0.000 0.531 187 W N 3.262 124.653 121.300 0.152 0.000 3.430 187 W HA 0.332 4.989 4.660 -0.005 0.000 0.383 187 W C 1.027 177.436 176.519 -0.183 0.000 1.129 187 W CA -0.575 56.777 57.345 0.013 0.000 1.805 187 W CB -0.419 29.023 29.460 -0.030 0.000 0.966 187 W HN 0.527 nan 8.180 nan 0.000 0.797 188 D N -1.131 119.286 120.400 0.027 0.000 2.496 188 D HA 0.119 4.750 4.640 -0.015 0.000 0.283 188 D C 1.026 177.294 176.300 -0.053 0.000 1.214 188 D CA -0.483 53.453 54.000 -0.108 0.000 1.089 188 D CB 0.746 41.502 40.800 -0.074 0.000 1.141 188 D HN -0.046 nan 8.370 nan 0.000 0.580 189 K N -0.444 119.936 120.400 -0.033 0.000 2.218 189 K HA -0.157 4.154 4.320 -0.015 0.000 0.205 189 K C 2.203 178.736 176.600 -0.112 0.000 1.046 189 K CA 0.928 57.193 56.287 -0.037 0.000 0.933 189 K CB -0.130 32.372 32.500 0.004 0.000 0.728 189 K HN 0.278 nan 8.250 nan 0.000 0.454 190 R N -0.132 120.298 120.500 -0.116 0.000 2.139 190 R HA -0.220 4.112 4.340 -0.015 0.000 0.243 190 R C 2.043 178.223 176.300 -0.199 0.000 1.145 190 R CA 1.594 57.601 56.100 -0.155 0.000 0.976 190 R CB -0.457 29.782 30.300 -0.102 0.000 0.866 190 R HN 0.290 nan 8.270 nan 0.000 0.449 191 Y N 1.078 121.215 120.300 -0.273 0.000 2.096 191 Y HA -0.420 4.121 4.550 -0.016 0.000 0.278 191 Y C 2.678 178.256 175.900 -0.537 0.000 1.192 191 Y CA 1.872 59.732 58.100 -0.399 0.000 1.143 191 Y CB -0.522 37.647 38.460 -0.485 0.000 0.963 191 Y HN 0.371 nan 8.280 nan 0.000 0.505 192 C N -0.340 118.703 119.300 -0.428 0.000 2.422 192 C HA -0.122 4.329 4.460 -0.015 0.000 0.286 192 C C 2.404 176.903 174.990 -0.818 0.000 1.412 192 C CA 0.712 59.251 59.018 -0.799 0.000 1.786 192 C CB -1.876 25.344 27.740 -0.866 0.000 1.835 192 C HN 0.608 nan 8.230 nan 0.000 0.533 193 L N 1.627 122.518 121.223 -0.554 0.000 2.201 193 L HA -0.090 4.241 4.340 -0.015 0.000 0.212 193 L C 3.258 179.886 176.870 -0.403 0.000 1.105 193 L CA 1.722 56.324 54.840 -0.397 0.000 0.775 193 L CB -0.709 41.179 42.059 -0.283 0.000 0.913 193 L HN 0.514 nan 8.230 nan 0.000 0.440 194 R N -0.445 119.705 120.500 -0.582 0.000 2.200 194 R HA -0.181 4.150 4.340 -0.015 0.000 0.234 194 R C 1.488 177.562 176.300 -0.377 0.000 1.127 194 R CA 1.381 57.170 56.100 -0.519 0.000 0.989 194 R CB -0.623 29.256 30.300 -0.702 0.000 0.869 194 R HN 0.449 nan 8.270 nan 0.000 0.459 195 H N 0.430 119.345 119.070 -0.259 0.000 2.548 195 H HA 0.075 4.622 4.556 -0.015 0.000 0.265 195 H C 1.873 177.208 175.328 0.011 0.000 0.969 195 H CA 1.178 57.181 56.048 -0.074 0.000 1.155 195 H CB 0.741 30.512 29.762 0.014 0.000 1.394 195 H HN 0.348 nan 8.280 nan 0.000 0.570 196 V N -1.314 118.592 119.914 -0.013 0.000 3.572 196 V HA 0.072 4.183 4.120 -0.015 0.000 0.260 196 V C 1.620 177.776 176.094 0.103 0.000 1.324 196 V CA 0.476 62.776 62.300 -0.001 0.000 1.068 196 V CB 0.243 31.947 31.823 -0.199 0.000 0.837 196 V HN 0.264 nan 8.190 nan 0.000 0.450 197 E N 1.339 121.544 120.200 0.008 0.000 2.511 197 E HA -0.012 4.329 4.350 -0.015 0.000 0.196 197 E C 0.554 177.154 176.600 -0.001 0.000 1.066 197 E CA 0.812 57.215 56.400 0.005 0.000 0.871 197 E CB -0.357 29.307 29.700 -0.060 0.000 0.863 197 E HN 0.652 nan 8.360 nan 0.000 0.520 198 N N 1.004 119.707 118.700 0.004 0.000 2.282 198 N HA 0.049 4.780 4.740 -0.015 0.000 0.240 198 N C -0.445 175.039 175.510 -0.043 0.000 1.182 198 N CA -0.004 53.036 53.050 -0.017 0.000 0.874 198 N CB 0.844 39.328 38.487 -0.005 0.000 1.126 198 N HN 0.109 nan 8.380 nan 0.000 0.516 199 D N 0.004 120.343 120.400 -0.102 0.000 2.424 199 D HA 0.199 4.830 4.640 -0.015 0.000 0.220 199 D C 1.247 177.219 176.300 -0.546 0.000 1.150 199 D CA -0.000 53.851 54.000 -0.248 0.000 0.831 199 D CB 0.420 41.153 40.800 -0.111 0.000 0.981 199 D HN 0.347 nan 8.370 nan 0.000 0.500 200 G N 0.718 109.304 108.800 -0.356 0.000 2.159 200 G HA2 -0.306 3.645 3.960 -0.015 0.000 0.256 200 G HA3 -0.306 3.645 3.960 -0.015 0.000 0.256 200 G C -0.045 174.708 174.900 -0.246 0.000 0.977 200 G CA -0.334 44.606 45.100 -0.267 0.000 0.652 200 G HN 0.277 nan 8.290 nan 0.000 0.531 201 Y N 0.289 120.612 120.300 0.038 0.000 2.442 201 Y HA 0.484 5.025 4.550 -0.015 0.000 0.330 201 Y C 1.591 177.498 175.900 0.010 0.000 1.129 201 Y CA 0.034 58.156 58.100 0.037 0.000 1.365 201 Y CB 0.769 39.253 38.460 0.040 0.000 1.233 201 Y HN -0.006 nan 8.280 nan 0.000 0.529 202 K N 0.547 121.049 120.400 0.170 0.000 2.305 202 K HA 0.112 4.423 4.320 -0.015 0.000 0.199 202 K C -0.217 176.410 176.600 0.044 0.000 1.047 202 K CA 0.664 57.002 56.287 0.084 0.000 0.976 202 K CB 0.349 32.895 32.500 0.078 0.000 0.765 202 K HN 0.665 nan 8.250 nan 0.000 0.474 203 T N -0.214 114.369 114.554 0.048 0.000 2.956 203 T HA 0.518 4.859 4.350 -0.015 0.000 0.312 203 T C -0.821 173.782 174.700 -0.162 0.000 1.151 203 T CA -0.638 61.380 62.100 -0.137 0.000 1.024 203 T CB 1.869 70.564 68.868 -0.289 0.000 1.140 203 T HN -0.138 nan 8.240 nan 0.000 0.473 204 I N 2.936 123.354 120.570 -0.254 0.000 2.420 204 I HA 0.363 4.524 4.170 -0.015 0.000 0.282 204 I C -1.044 174.922 176.117 -0.251 0.000 1.019 204 I CA -0.851 60.336 61.300 -0.188 0.000 1.130 204 I CB 0.981 38.911 38.000 -0.116 0.000 1.262 204 I HN 0.600 nan 8.210 nan 0.000 0.454 205 Y N 5.620 125.900 120.300 -0.034 0.000 2.299 205 Y HA 0.384 4.925 4.550 -0.015 0.000 0.326 205 Y C -0.280 175.496 175.900 -0.207 0.000 1.164 205 Y CA -0.256 57.776 58.100 -0.112 0.000 1.234 205 Y CB 1.077 39.549 38.460 0.020 0.000 1.219 205 Y HN 0.402 nan 8.280 nan 0.000 0.497 206 F N 4.009 123.729 119.950 -0.384 0.000 2.493 206 F HA 0.591 5.109 4.527 -0.014 0.000 0.329 206 F C -1.901 173.586 175.800 -0.520 0.000 1.126 206 F CA -1.778 56.006 58.000 -0.360 0.000 0.937 206 F CB 0.562 39.402 39.000 -0.267 0.000 1.146 206 F HN 0.258 nan 8.300 nan 0.000 0.442 207 F N 4.965 124.405 119.950 -0.850 0.000 2.402 207 F HA 0.766 5.284 4.527 -0.015 0.000 0.355 207 F C 0.500 175.836 175.800 -0.774 0.000 1.123 207 F CA -0.411 57.292 58.000 -0.494 0.000 1.021 207 F CB 1.449 40.394 39.000 -0.092 0.000 1.160 207 F HN 0.714 nan 8.300 nan 0.000 0.451 208 G N 1.914 110.541 108.800 -0.288 0.000 2.500 208 G HA2 0.188 4.139 3.960 -0.015 0.000 0.299 208 G HA3 0.188 4.139 3.960 -0.015 0.000 0.299 208 G C -1.878 173.107 174.900 0.142 0.000 1.242 208 G CA -0.891 44.152 45.100 -0.095 0.000 0.859 208 G HN 0.243 nan 8.290 nan 0.000 0.481 209 D N 0.876 121.327 120.400 0.086 0.000 2.350 209 D HA 0.226 4.858 4.640 -0.015 0.000 0.249 209 D C 0.982 177.259 176.300 -0.039 0.000 1.119 209 D CA -0.106 53.899 54.000 0.008 0.000 0.886 209 D CB 2.024 42.800 40.800 -0.040 0.000 1.195 209 D HN 0.639 nan 8.370 nan 0.000 0.437 210 K N -0.339 119.861 120.400 -0.334 0.000 2.426 210 K HA 0.088 4.399 4.320 -0.015 0.000 0.193 210 K C 0.311 176.764 176.600 -0.245 0.000 1.028 210 K CA 0.272 56.092 56.287 -0.778 0.000 1.047 210 K CB 0.478 31.993 32.500 -1.642 0.000 0.821 210 K HN 0.143 nan 8.250 nan 0.000 0.513 217 D N -0.313 120.085 120.400 -0.003 0.000 2.871 217 D HA 0.241 4.872 4.640 -0.015 0.000 0.209 217 D C -1.647 174.645 176.300 -0.013 0.000 1.292 217 D CA -0.212 53.791 54.000 0.006 0.000 0.869 217 D CB 0.819 41.623 40.800 0.008 0.000 1.663 217 D HN 0.353 nan 8.370 nan 0.000 0.557 218 H N 1.813 120.890 119.070 0.012 0.000 2.668 218 H HA 0.186 4.734 4.556 -0.014 0.000 0.303 218 H C 0.787 176.135 175.328 0.034 0.000 1.074 218 H CA 0.101 56.171 56.048 0.035 0.000 1.406 218 H CB 1.476 31.290 29.762 0.085 0.000 1.442 218 H HN 0.284 nan 8.280 nan 0.000 0.482 219 E N 2.849 123.073 120.200 0.041 0.000 2.152 219 E HA -0.099 4.242 4.350 -0.015 0.000 0.192 219 E C 1.769 178.343 176.600 -0.043 0.000 0.983 219 E CA 0.481 56.885 56.400 0.007 0.000 0.818 219 E CB 0.096 29.787 29.700 -0.015 0.000 0.758 219 E HN 0.667 nan 8.360 nan 0.000 0.467 220 I N -0.131 120.358 120.570 -0.134 0.000 2.361 220 I HA -0.249 3.912 4.170 -0.015 0.000 0.251 220 I C 1.771 177.658 176.117 -0.383 0.000 1.133 220 I CA 0.823 61.903 61.300 -0.367 0.000 1.413 220 I CB 0.034 37.640 38.000 -0.657 0.000 1.073 220 I HN 0.111 nan 8.210 nan 0.000 0.424 221 F N 1.203 120.961 119.950 -0.319 0.000 2.171 221 F HA -0.261 4.256 4.527 -0.015 0.000 0.300 221 F C 2.518 178.281 175.800 -0.061 0.000 1.090 221 F CA 2.025 59.983 58.000 -0.069 0.000 1.293 221 F CB -0.119 38.948 39.000 0.112 0.000 1.013 221 F HN 0.175 nan 8.300 nan 0.000 0.486 222 T N -3.251 111.404 114.554 0.168 0.000 3.060 222 T HA 0.026 4.367 4.350 -0.015 0.000 0.249 222 T C 0.662 175.353 174.700 -0.015 0.000 1.079 222 T CA -0.249 61.912 62.100 0.101 0.000 1.013 222 T CB -0.479 68.460 68.868 0.118 0.000 0.975 222 T HN 0.137 nan 8.240 nan 0.000 0.518 223 D N 3.203 123.562 120.400 -0.067 0.000 2.455 223 D HA 0.044 4.675 4.640 -0.015 0.000 0.241 223 D C -1.183 175.057 176.300 -0.100 0.000 1.138 223 D CA -1.406 52.540 54.000 -0.090 0.000 0.877 223 D CB 1.743 42.465 40.800 -0.130 0.000 1.187 223 D HN 0.063 nan 8.370 nan 0.000 0.451 224 P HA -0.093 nan 4.420 nan 0.000 0.222 224 P C 0.786 178.028 177.300 -0.096 0.000 1.147 224 P CA 0.893 63.946 63.100 -0.080 0.000 0.790 224 P CB 0.256 31.920 31.700 -0.060 0.000 0.780 225 R N -0.133 120.303 120.500 -0.107 0.000 2.236 225 R HA 0.053 4.385 4.340 -0.015 0.000 0.208 225 R C 1.482 177.700 176.300 -0.137 0.000 1.036 225 R CA 0.934 56.968 56.100 -0.110 0.000 1.001 225 R CB -0.954 29.281 30.300 -0.109 0.000 0.896 225 R HN 0.355 nan 8.270 nan 0.000 0.464 229 Y N 1.529 121.466 120.300 -0.604 0.000 2.338 229 Y HA 0.588 5.129 4.550 -0.015 0.000 0.333 229 Y C 0.712 176.828 175.900 0.359 0.000 0.968 229 Y CA -0.767 57.295 58.100 -0.063 0.000 1.123 229 Y CB 2.435 40.809 38.460 -0.143 0.000 1.165 229 Y HN 0.697 nan 8.280 nan 0.000 0.452 230 S N 3.035 119.134 115.700 0.666 0.000 2.537 230 S HA 0.769 5.230 4.470 -0.015 0.000 0.275 230 S C -0.462 174.315 174.600 0.295 0.000 1.272 230 S CA -0.613 57.853 58.200 0.443 0.000 1.050 230 S CB 0.746 64.006 63.200 0.100 0.000 0.961 230 S HN 0.550 nan 8.310 nan 0.000 0.496 231 V N 0.311 120.360 119.914 0.227 0.000 2.864 231 V HA 0.762 4.873 4.120 -0.015 0.000 0.314 231 V C 0.815 176.964 176.094 0.092 0.000 1.073 231 V CA -0.277 62.125 62.300 0.169 0.000 0.956 231 V CB 1.156 33.090 31.823 0.185 0.000 1.023 231 V HN 1.028 nan 8.190 nan 0.000 0.435 232 T N -1.766 112.825 114.554 0.061 0.000 3.054 232 T HA 0.752 5.093 4.350 -0.015 0.000 0.255 232 T C 0.383 175.092 174.700 0.014 0.000 1.035 232 T CA 0.487 62.607 62.100 0.033 0.000 0.941 232 T CB 0.123 69.007 68.868 0.027 0.000 1.026 232 T HN 2.280 nan 8.240 nan 0.000 0.533 233 A N 1.074 123.899 122.820 0.007 0.000 2.555 233 A HA 0.556 4.868 4.320 -0.015 0.000 0.299 233 A C -2.732 174.826 177.584 -0.043 0.000 0.962 233 A CA -0.973 51.053 52.037 -0.018 0.000 0.646 233 A CB -0.107 18.879 19.000 -0.023 0.000 1.327 233 A HN -0.095 nan 8.150 nan 0.000 0.428 234 P HA -0.112 nan 4.420 nan 0.000 0.218 234 P C 0.955 178.149 177.300 -0.177 0.000 1.148 234 P CA 1.929 64.955 63.100 -0.125 0.000 0.822 234 P CB 0.179 31.806 31.700 -0.123 0.000 0.784 235 E N -0.589 119.528 120.200 -0.139 0.000 2.160 235 E HA -0.185 4.156 4.350 -0.015 0.000 0.195 235 E C 1.807 178.322 176.600 -0.141 0.000 0.991 235 E CA 1.152 57.464 56.400 -0.147 0.000 0.810 235 E CB -0.763 28.881 29.700 -0.093 0.000 0.742 235 E HN 0.368 nan 8.360 nan 0.000 0.466 236 D N -0.372 119.972 120.400 -0.094 0.000 2.120 236 D HA -0.054 4.577 4.640 -0.015 0.000 0.202 236 D C 1.741 178.002 176.300 -0.066 0.000 0.972 236 D CA 1.397 55.366 54.000 -0.053 0.000 0.837 236 D CB 0.072 40.873 40.800 0.002 0.000 0.989 236 D HN 0.144 nan 8.370 nan 0.000 0.469 237 T N 1.293 115.800 114.554 -0.078 0.000 2.653 237 T HA -0.201 4.140 4.350 -0.015 0.000 0.268 237 T C 2.001 176.544 174.700 -0.262 0.000 1.035 237 T CA 1.132 63.158 62.100 -0.122 0.000 1.154 237 T CB -0.128 68.669 68.868 -0.117 0.000 0.862 237 T HN 0.150 nan 8.240 nan 0.000 0.441 238 R N 0.263 120.520 120.500 -0.405 0.000 2.075 238 R HA 0.023 4.354 4.340 -0.015 0.000 0.232 238 R C 2.767 178.876 176.300 -0.318 0.000 1.126 238 R CA 1.114 56.795 56.100 -0.699 0.000 0.963 238 R CB -0.245 29.495 30.300 -0.934 0.000 0.858 238 R HN 0.323 nan 8.270 nan 0.000 0.435 239 R N 1.163 121.544 120.500 -0.198 0.000 2.083 239 R HA -0.137 4.194 4.340 -0.015 0.000 0.237 239 R C 2.140 178.399 176.300 -0.068 0.000 1.137 239 R CA 1.640 57.682 56.100 -0.097 0.000 0.951 239 R CB -0.273 29.987 30.300 -0.066 0.000 0.851 239 R HN 0.179 nan 8.270 nan 0.000 0.434 240 I N 0.213 120.741 120.570 -0.071 0.000 2.252 240 I HA -0.306 3.855 4.170 -0.015 0.000 0.245 240 I C 2.540 178.561 176.117 -0.159 0.000 1.102 240 I CA 0.851 62.099 61.300 -0.087 0.000 1.385 240 I CB -0.372 37.631 38.000 0.005 0.000 1.064 240 I HN 0.317 nan 8.210 nan 0.000 0.414 241 C N 0.635 119.868 119.300 -0.111 0.000 2.411 241 C HA -0.160 4.291 4.460 -0.015 0.000 0.279 241 C C 2.794 177.887 174.990 0.171 0.000 1.288 241 C CA 0.962 60.041 59.018 0.102 0.000 1.764 241 C CB -0.902 27.044 27.740 0.343 0.000 1.974 241 C HN 0.488 nan 8.230 nan 0.000 0.498 242 E N 0.734 121.019 120.200 0.141 0.000 2.072 242 E HA -0.137 4.204 4.350 -0.015 0.000 0.191 242 E C 1.911 178.505 176.600 -0.011 0.000 0.985 242 E CA 0.882 57.347 56.400 0.109 0.000 0.801 242 E CB -0.475 29.281 29.700 0.093 0.000 0.750 242 E HN 0.455 nan 8.360 nan 0.000 0.452 243 L N -0.313 120.862 121.223 -0.079 0.000 2.056 243 L HA -0.090 4.241 4.340 -0.015 0.000 0.207 243 L C 1.944 178.674 176.870 -0.235 0.000 1.078 243 L CA 1.305 56.072 54.840 -0.122 0.000 0.749 243 L CB -0.422 41.571 42.059 -0.111 0.000 0.901 243 L HN 0.210 nan 8.230 nan 0.000 0.433 244 L N -2.075 118.866 121.223 -0.471 0.000 2.162 244 L HA 0.092 4.423 4.340 -0.015 0.000 0.205 244 L C 0.555 176.944 176.870 -0.801 0.000 1.086 244 L CA 1.036 55.363 54.840 -0.856 0.000 0.778 244 L CB -0.605 40.480 42.059 -1.624 0.000 0.928 244 L HN 0.004 nan 8.230 nan 0.000 0.446 245 F N -1.388 118.507 119.950 -0.091 0.000 2.671 245 F HA 0.622 5.140 4.527 -0.015 0.000 0.373 245 F C 0.901 176.671 175.800 -0.050 0.000 1.122 245 F CA -0.567 57.385 58.000 -0.079 0.000 1.082 245 F CB 0.601 39.535 39.000 -0.110 0.000 1.399 245 F HN -0.009 nan 8.300 nan 0.000 0.509 246 S N 0.000 115.794 115.700 0.157 0.000 2.498 246 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 246 S CA 0.000 58.238 58.200 0.064 0.000 1.107 246 S CB 0.000 63.228 63.200 0.047 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517