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 1tbg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSELDQLRQE AEQLKNQIRD ARKACADATL SQITNNIDPV GRIQMRTRRT DATA SEQUENCE LRGHLAKIYA MHWGTDSRLL VSASQDGKLI IWDSYTTNKV HAIPLRSSWV DATA SEQUENCE MTCAYAPSGN YVACGGLDNI CSIYNLKTRE GNVRVSRELA GHTGYLSCCR DATA SEQUENCE FLDDNQIVTS SGDTTCALWD IETGQQTTTF TGHTGDVMSL SLAPDTRLFV DATA SEQUENCE SGACDASAKL WDVREGMCRQ TFTGHESDIN AICFFPNGNA FATGSDDATC DATA SEQUENCE RLFDLRADQE LMTYSHDNII CGITSVSFSK SGRLLLAGYD DFNCNVWDAL DATA SEQUENCE KADRAGVLAG HDNRVSCLGV TDDGMAVATG SWDSFLKIWN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N -1.094 114.605 115.700 -0.001 0.000 2.738 2 S HA 0.319 4.789 4.470 -0.000 0.000 0.216 2 S C 0.516 175.115 174.600 -0.001 0.000 0.968 2 S CA 0.618 58.817 58.200 -0.001 0.000 0.879 2 S CB -0.142 63.057 63.200 -0.002 0.000 0.837 2 S HN 0.849 nan 8.310 nan 0.000 0.622 3 E N 0.785 120.984 120.200 -0.002 0.000 3.869 3 E HA -0.283 4.067 4.350 -0.000 0.000 0.266 3 E C 1.324 177.923 176.600 -0.001 0.000 1.286 3 E CA 1.974 58.373 56.400 -0.002 0.000 2.002 3 E CB -1.569 28.130 29.700 -0.002 0.000 1.775 3 E HN 0.336 nan 8.360 nan 0.000 0.302 4 L N 0.248 121.470 121.223 -0.001 0.000 2.093 4 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 4 L C 2.288 179.158 176.870 -0.000 0.000 1.085 4 L CA 1.757 56.596 54.840 -0.000 0.000 0.755 4 L CB -0.493 41.566 42.059 0.001 0.000 0.904 4 L HN 0.378 nan 8.230 nan 0.000 0.435 5 D N 0.254 120.653 120.400 -0.000 0.000 2.103 5 D HA -0.305 4.335 4.640 -0.000 0.000 0.190 5 D C 2.267 178.567 176.300 -0.001 0.000 0.997 5 D CA 2.017 56.017 54.000 -0.000 0.000 0.833 5 D CB -0.025 40.775 40.800 -0.000 0.000 0.961 5 D HN 0.421 nan 8.370 nan 0.000 0.447 6 Q N -0.531 119.268 119.800 -0.002 0.000 2.170 6 Q HA -0.171 4.169 4.340 -0.000 0.000 0.203 6 Q C 2.218 178.216 176.000 -0.003 0.000 0.976 6 Q CA 0.849 56.650 55.803 -0.003 0.000 0.858 6 Q CB -0.357 28.379 28.738 -0.003 0.000 0.907 6 Q HN 0.334 nan 8.270 nan 0.000 0.433 7 L N 1.186 122.408 121.223 -0.003 0.000 2.027 7 L HA -0.054 4.286 4.340 -0.000 0.000 0.206 7 L C 2.396 179.265 176.870 -0.003 0.000 1.074 7 L CA 1.766 56.604 54.840 -0.003 0.000 0.745 7 L CB -0.326 41.732 42.059 -0.002 0.000 0.898 7 L HN 0.114 nan 8.230 nan 0.000 0.433 8 R N -1.349 119.150 120.500 -0.001 0.000 2.235 8 R HA -0.117 4.223 4.340 -0.000 0.000 0.213 8 R C 2.084 178.383 176.300 -0.002 0.000 1.059 8 R CA 0.771 56.871 56.100 -0.001 0.000 0.997 8 R CB -0.198 30.103 30.300 0.001 0.000 0.884 8 R HN 0.514 nan 8.270 nan 0.000 0.462 9 Q N 1.072 120.870 119.800 -0.002 0.000 2.123 9 Q HA -0.143 4.197 4.340 -0.000 0.000 0.196 9 Q C 1.795 177.792 176.000 -0.005 0.000 0.958 9 Q CA 1.105 56.906 55.803 -0.003 0.000 0.841 9 Q CB 0.222 28.958 28.738 -0.003 0.000 0.915 9 Q HN 0.327 nan 8.270 nan 0.000 0.455 10 E N -0.057 120.140 120.200 -0.006 0.000 2.118 10 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 10 E C 1.769 178.363 176.600 -0.010 0.000 0.992 10 E CA 1.143 57.538 56.400 -0.008 0.000 0.804 10 E CB -0.062 29.634 29.700 -0.008 0.000 0.741 10 E HN 0.446 nan 8.360 nan 0.000 0.458 11 A N 1.102 123.916 122.820 -0.009 0.000 1.873 11 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 11 A C 2.001 179.578 177.584 -0.012 0.000 1.186 11 A CA 1.438 53.468 52.037 -0.011 0.000 0.616 11 A CB -0.419 18.576 19.000 -0.008 0.000 0.823 11 A HN 0.186 nan 8.150 nan 0.000 0.442 12 E N 0.181 120.377 120.200 -0.008 0.000 2.051 12 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 12 E C 2.164 178.758 176.600 -0.010 0.000 0.991 12 E CA 1.507 57.902 56.400 -0.007 0.000 0.799 12 E CB -0.568 29.130 29.700 -0.004 0.000 0.748 12 E HN 0.784 nan 8.360 nan 0.000 0.449 13 Q N 0.188 119.982 119.800 -0.010 0.000 2.084 13 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 13 Q C 2.465 178.455 176.000 -0.015 0.000 0.978 13 Q CA 0.916 56.712 55.803 -0.011 0.000 0.844 13 Q CB -0.148 28.583 28.738 -0.010 0.000 0.898 13 Q HN 0.242 nan 8.270 nan 0.000 0.426 14 L N 0.444 121.656 121.223 -0.018 0.000 2.083 14 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 14 L C 2.228 179.082 176.870 -0.028 0.000 1.083 14 L CA 1.209 56.034 54.840 -0.024 0.000 0.752 14 L CB -0.231 41.812 42.059 -0.026 0.000 0.899 14 L HN 0.134 nan 8.230 nan 0.000 0.433 15 K N -0.329 120.056 120.400 -0.025 0.000 2.097 15 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 15 K C 1.880 178.467 176.600 -0.021 0.000 1.050 15 K CA 1.150 57.422 56.287 -0.026 0.000 0.938 15 K CB -0.128 32.361 32.500 -0.018 0.000 0.718 15 K HN 0.276 nan 8.250 nan 0.000 0.442 16 N N 1.330 120.020 118.700 -0.017 0.000 2.106 16 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 16 N C 1.743 177.243 175.510 -0.018 0.000 1.029 16 N CA 1.246 54.287 53.050 -0.014 0.000 0.848 16 N CB -0.236 38.244 38.487 -0.011 0.000 1.007 16 N HN 0.263 nan 8.380 nan 0.000 0.423 17 Q N 0.330 120.118 119.800 -0.020 0.000 2.096 17 Q HA -0.046 4.294 4.340 -0.000 0.000 0.204 17 Q C 2.106 178.090 176.000 -0.027 0.000 0.982 17 Q CA 0.998 56.788 55.803 -0.022 0.000 0.850 17 Q CB -0.147 28.578 28.738 -0.022 0.000 0.901 17 Q HN 0.389 nan 8.270 nan 0.000 0.422 18 I N 0.209 120.759 120.570 -0.033 0.000 2.226 18 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 18 I C 2.662 178.758 176.117 -0.035 0.000 1.100 18 I CA 1.054 62.328 61.300 -0.043 0.000 1.374 18 I CB -0.210 37.755 38.000 -0.058 0.000 1.057 18 I HN 0.156 nan 8.210 nan 0.000 0.413 19 R N 0.979 121.463 120.500 -0.027 0.000 2.080 19 R HA -0.220 4.120 4.340 -0.000 0.000 0.236 19 R C 1.896 178.185 176.300 -0.018 0.000 1.137 19 R CA 2.236 58.325 56.100 -0.018 0.000 0.943 19 R CB -0.246 30.046 30.300 -0.013 0.000 0.846 19 R HN 0.288 nan 8.270 nan 0.000 0.431 20 D N 0.196 120.586 120.400 -0.018 0.000 2.144 20 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 20 D C 1.697 177.986 176.300 -0.018 0.000 0.984 20 D CA 1.551 55.541 54.000 -0.017 0.000 0.834 20 D CB -0.257 40.533 40.800 -0.015 0.000 0.955 20 D HN 0.443 nan 8.370 nan 0.000 0.465 21 A N 0.427 123.234 122.820 -0.021 0.000 1.969 21 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 21 A C 2.220 179.791 177.584 -0.021 0.000 1.169 21 A CA 1.150 53.174 52.037 -0.022 0.000 0.635 21 A CB -0.250 18.734 19.000 -0.027 0.000 0.810 21 A HN 0.040 nan 8.150 nan 0.000 0.445 22 R N -0.560 119.927 120.500 -0.022 0.000 2.075 22 R HA 0.003 4.343 4.340 -0.000 0.000 0.226 22 R C 2.245 178.535 176.300 -0.016 0.000 1.114 22 R CA 1.193 57.282 56.100 -0.017 0.000 0.972 22 R CB -0.145 30.147 30.300 -0.013 0.000 0.869 22 R HN 0.242 nan 8.270 nan 0.000 0.437 23 K N 0.519 120.909 120.400 -0.017 0.000 2.103 23 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 23 K C 1.688 178.276 176.600 -0.020 0.000 1.048 23 K CA 1.596 57.872 56.287 -0.020 0.000 0.930 23 K CB -0.252 32.237 32.500 -0.018 0.000 0.716 23 K HN 0.218 nan 8.250 nan 0.000 0.444 24 A N -0.171 122.639 122.820 -0.018 0.000 2.125 24 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 24 A C 2.270 179.844 177.584 -0.017 0.000 1.156 24 A CA 1.626 53.653 52.037 -0.016 0.000 0.671 24 A CB -0.489 18.502 19.000 -0.015 0.000 0.794 24 A HN 0.459 nan 8.150 nan 0.000 0.459 25 C N -1.543 117.747 119.300 -0.017 0.000 3.065 25 C HA 0.554 5.014 4.460 -0.000 0.000 0.285 25 C C 1.494 176.470 174.990 -0.022 0.000 1.257 25 C CA -0.471 58.536 59.018 -0.017 0.000 1.691 25 C CB -0.968 26.765 27.740 -0.013 0.000 2.089 25 C HN 0.652 nan 8.230 nan 0.000 0.630 26 A N 2.402 125.206 122.820 -0.026 0.000 2.444 26 A HA 0.376 4.696 4.320 -0.000 0.000 0.287 26 A C 0.603 178.165 177.584 -0.037 0.000 1.195 26 A CA 0.544 52.559 52.037 -0.037 0.000 0.858 26 A CB -0.153 18.823 19.000 -0.040 0.000 1.117 26 A HN 0.682 nan 8.150 nan 0.000 0.521 27 D N 0.869 121.245 120.400 -0.039 0.000 2.651 27 D HA 0.457 5.097 4.640 -0.000 0.000 0.280 27 D C -0.268 176.008 176.300 -0.041 0.000 1.496 27 D CA 0.657 54.636 54.000 -0.036 0.000 0.792 27 D CB -0.118 40.666 40.800 -0.027 0.000 1.144 27 D HN 1.041 nan 8.370 nan 0.000 0.470 28 A N 0.170 122.958 122.820 -0.052 0.000 2.583 28 A HA 0.497 4.817 4.320 -0.000 0.000 0.300 28 A C -0.550 176.987 177.584 -0.080 0.000 0.966 28 A CA -0.391 51.611 52.037 -0.058 0.000 0.673 28 A CB 0.505 19.476 19.000 -0.048 0.000 1.297 28 A HN 0.249 nan 8.150 nan 0.000 0.418 29 T N -0.367 114.134 114.554 -0.089 0.000 2.952 29 T HA 0.560 4.910 4.350 -0.000 0.000 0.286 29 T C 1.042 175.677 174.700 -0.108 0.000 1.024 29 T CA -0.094 61.933 62.100 -0.122 0.000 1.029 29 T CB 1.114 69.898 68.868 -0.140 0.000 1.094 29 T HN 1.556 nan 8.240 nan 0.000 0.515 30 L N 1.875 123.019 121.223 -0.132 0.000 2.012 30 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 30 L C 2.763 179.596 176.870 -0.062 0.000 1.073 30 L CA 2.679 57.462 54.840 -0.095 0.000 0.748 30 L CB -1.333 40.665 42.059 -0.103 0.000 0.891 30 L HN 0.959 nan 8.230 nan 0.000 0.431 31 S N -1.354 114.302 115.700 -0.073 0.000 2.383 31 S HA -0.287 4.183 4.470 -0.000 0.000 0.229 31 S C 1.818 176.401 174.600 -0.027 0.000 1.030 31 S CA 1.408 59.587 58.200 -0.035 0.000 1.002 31 S CB -0.756 62.420 63.200 -0.040 0.000 0.829 31 S HN 0.670 nan 8.310 nan 0.000 0.467 32 Q N 0.545 120.320 119.800 -0.042 0.000 2.046 32 Q HA 0.065 4.405 4.340 -0.000 0.000 0.200 32 Q C 2.154 178.140 176.000 -0.023 0.000 0.975 32 Q CA 1.209 56.993 55.803 -0.032 0.000 0.836 32 Q CB -0.325 28.388 28.738 -0.040 0.000 0.896 32 Q HN 0.503 nan 8.270 nan 0.000 0.428 33 I N 1.139 121.693 120.570 -0.027 0.000 2.756 33 I HA -0.125 4.045 4.170 -0.000 0.000 0.262 33 I C 1.852 177.964 176.117 -0.008 0.000 1.225 33 I CA 1.301 62.590 61.300 -0.019 0.000 1.472 33 I CB -0.779 37.205 38.000 -0.026 0.000 1.094 33 I HN 0.313 nan 8.210 nan 0.000 0.454 34 T N -1.754 112.798 114.554 -0.004 0.000 3.163 34 T HA 0.028 4.378 4.350 -0.000 0.000 0.252 34 T C 1.336 176.044 174.700 0.013 0.000 1.056 34 T CA -0.008 62.098 62.100 0.010 0.000 0.947 34 T CB -0.523 68.357 68.868 0.021 0.000 1.016 34 T HN 0.289 nan 8.240 nan 0.000 0.554 35 N N 3.445 122.149 118.700 0.005 0.000 2.089 35 N HA -0.263 4.477 4.740 -0.000 0.000 0.198 35 N C 1.182 176.698 175.510 0.010 0.000 1.017 35 N CA 2.096 55.149 53.050 0.006 0.000 0.880 35 N CB -1.065 37.422 38.487 -0.000 0.000 1.042 35 N HN 0.363 nan 8.380 nan 0.000 0.446 36 N N -0.087 118.619 118.700 0.010 0.000 2.463 36 N HA 0.060 4.800 4.740 -0.000 0.000 0.181 36 N C -0.050 175.470 175.510 0.016 0.000 1.078 36 N CA 0.102 53.158 53.050 0.011 0.000 0.902 36 N CB 0.010 38.502 38.487 0.009 0.000 0.970 36 N HN 0.278 nan 8.380 nan 0.000 0.451 37 I N 1.825 122.407 120.570 0.021 0.000 2.648 37 I HA -0.011 4.159 4.170 -0.000 0.000 0.284 37 I C 0.452 176.586 176.117 0.029 0.000 1.153 37 I CA -0.491 60.825 61.300 0.027 0.000 1.426 37 I CB -0.238 37.782 38.000 0.035 0.000 1.381 37 I HN -0.075 nan 8.210 nan 0.000 0.571 38 D N 7.700 128.117 120.400 0.027 0.000 2.372 38 D HA 0.211 4.851 4.640 -0.000 0.000 0.243 38 D C -2.005 174.315 176.300 0.034 0.000 1.121 38 D CA -0.432 53.584 54.000 0.026 0.000 0.898 38 D CB 0.512 41.325 40.800 0.022 0.000 1.202 38 D HN 0.364 nan 8.370 nan 0.000 0.428 39 P HA -0.022 nan 4.420 nan 0.000 0.275 39 P C 0.953 178.274 177.300 0.035 0.000 1.228 39 P CA -0.425 62.699 63.100 0.039 0.000 0.786 39 P CB 1.172 32.893 31.700 0.034 0.000 0.927 40 V N -0.922 119.016 119.914 0.040 0.000 2.568 40 V HA 0.082 4.202 4.120 -0.000 0.000 0.253 40 V C 1.025 177.132 176.094 0.022 0.000 1.072 40 V CA 1.003 63.324 62.300 0.034 0.000 1.084 40 V CB -2.072 29.775 31.823 0.041 0.000 0.676 40 V HN 1.024 nan 8.190 nan 0.000 0.469 41 G N 0.160 108.970 108.800 0.016 0.000 3.322 41 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 41 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 41 G C -0.306 174.595 174.900 0.001 0.000 1.015 41 G CA -0.235 44.870 45.100 0.008 0.000 0.826 41 G HN 0.692 nan 8.290 nan 0.000 0.538 42 R N 1.261 121.757 120.500 -0.006 0.000 2.912 42 R HA -0.088 4.252 4.340 -0.000 0.000 0.308 42 R C 0.983 177.272 176.300 -0.018 0.000 0.787 42 R CA 0.156 56.246 56.100 -0.018 0.000 1.117 42 R CB -0.075 30.213 30.300 -0.020 0.000 0.893 42 R HN 0.408 nan 8.270 nan 0.000 0.401 43 I N 5.517 126.069 120.570 -0.029 0.000 2.436 43 I HA -0.002 4.168 4.170 -0.000 0.000 0.289 43 I C 0.473 176.569 176.117 -0.035 0.000 1.083 43 I CA 0.672 61.955 61.300 -0.029 0.000 1.372 43 I CB 1.023 38.998 38.000 -0.042 0.000 1.408 43 I HN 0.542 nan 8.210 nan 0.000 0.516 44 Q N 7.040 126.834 119.800 -0.011 0.000 2.907 44 Q HA 0.426 4.766 4.340 -0.000 0.000 0.262 44 Q C -0.538 175.487 176.000 0.042 0.000 0.997 44 Q CA -0.293 55.512 55.803 0.003 0.000 0.797 44 Q CB 1.586 30.328 28.738 0.006 0.000 1.228 44 Q HN 0.583 nan 8.270 nan 0.000 0.466 45 M N 1.325 120.958 119.600 0.056 0.000 2.233 45 M HA 0.330 4.810 4.480 -0.000 0.000 0.350 45 M C 0.237 176.718 176.300 0.302 0.000 1.176 45 M CA 0.158 55.552 55.300 0.157 0.000 1.150 45 M CB 0.707 33.402 32.600 0.158 0.000 1.530 45 M HN 0.133 nan 8.290 nan 0.000 0.459 46 R N 0.762 121.430 120.500 0.279 0.000 2.778 46 R HA 0.423 4.763 4.340 -0.000 0.000 0.277 46 R C -0.853 175.489 176.300 0.070 0.000 0.977 46 R CA -0.532 55.694 56.100 0.210 0.000 0.950 46 R CB 1.962 32.300 30.300 0.063 0.000 1.165 46 R HN 0.589 nan 8.270 nan 0.000 0.474 47 T N 3.977 118.349 114.554 -0.302 0.000 2.769 47 T HA 0.114 4.464 4.350 -0.000 0.000 0.293 47 T C 1.256 175.723 174.700 -0.389 0.000 0.931 47 T CA -0.117 61.525 62.100 -0.762 0.000 1.139 47 T CB 0.501 68.799 68.868 -0.950 0.000 0.881 47 T HN 0.146 nan 8.240 nan 0.000 0.532 48 R N 2.393 122.705 120.500 -0.313 0.000 2.128 48 R HA 0.215 4.555 4.340 -0.000 0.000 0.211 48 R C 0.577 176.762 176.300 -0.191 0.000 1.067 48 R CA 0.660 56.651 56.100 -0.181 0.000 1.010 48 R CB 0.188 30.430 30.300 -0.097 0.000 0.922 48 R HN 0.390 nan 8.270 nan 0.000 0.457 49 R N -0.021 120.334 120.500 -0.242 0.000 2.771 49 R HA 0.400 4.740 4.340 -0.000 0.000 0.274 49 R C -0.900 175.221 176.300 -0.298 0.000 0.987 49 R CA -0.427 55.544 56.100 -0.215 0.000 0.908 49 R CB 1.995 32.215 30.300 -0.135 0.000 1.213 49 R HN -0.154 nan 8.270 nan 0.000 0.468 50 T N 2.727 117.113 114.554 -0.279 0.000 3.009 50 T HA 0.367 4.717 4.350 -0.000 0.000 0.346 50 T C 0.118 174.642 174.700 -0.295 0.000 1.092 50 T CA -0.571 61.341 62.100 -0.313 0.000 1.080 50 T CB 0.423 69.071 68.868 -0.368 0.000 1.037 50 T HN 0.213 nan 8.240 nan 0.000 0.487 51 L N 3.762 124.749 121.223 -0.393 0.000 2.407 51 L HA 0.423 4.763 4.340 -0.000 0.000 0.282 51 L C 0.737 177.387 176.870 -0.366 0.000 1.110 51 L CA -0.196 54.222 54.840 -0.703 0.000 0.863 51 L CB 0.114 41.238 42.059 -1.559 0.000 1.207 51 L HN 0.311 nan 8.230 nan 0.000 0.454 52 R N 2.049 122.534 120.500 -0.024 0.000 2.393 52 R HA 0.613 4.953 4.340 -0.000 0.000 0.310 52 R C 0.600 177.179 176.300 0.466 0.000 0.968 52 R CA 0.120 56.401 56.100 0.302 0.000 0.867 52 R CB 1.862 32.287 30.300 0.208 0.000 1.124 52 R HN 0.830 nan 8.270 nan 0.000 0.450 53 G N 1.027 110.072 108.800 0.408 0.000 4.335 53 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.188 53 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.188 53 G C -0.532 174.431 174.900 0.106 0.000 1.061 53 G CA -0.500 44.734 45.100 0.223 0.000 1.014 53 G HN 0.508 nan 8.290 nan 0.000 0.340 54 H N 2.079 121.274 119.070 0.208 0.000 3.184 54 H HA 0.147 4.703 4.556 -0.000 0.000 0.274 54 H C 1.033 176.356 175.328 -0.008 0.000 0.962 54 H CA 0.346 56.436 56.048 0.070 0.000 1.441 54 H CB 0.853 30.664 29.762 0.082 0.000 1.518 54 H HN 0.133 nan 8.280 nan 0.000 0.539 55 L N 2.481 123.755 121.223 0.084 0.000 2.627 55 L HA 0.185 4.525 4.340 -0.000 0.000 0.233 55 L C 1.274 178.117 176.870 -0.044 0.000 1.144 55 L CA 0.401 55.246 54.840 0.007 0.000 0.892 55 L CB -0.112 41.948 42.059 0.002 0.000 1.039 55 L HN 0.522 nan 8.230 nan 0.000 0.442 56 A N -1.290 121.505 122.820 -0.043 0.000 2.530 56 A HA 0.623 4.943 4.320 -0.000 0.000 0.288 56 A C -0.487 177.030 177.584 -0.111 0.000 1.172 56 A CA -0.857 51.117 52.037 -0.104 0.000 0.733 56 A CB 0.937 19.854 19.000 -0.139 0.000 1.320 56 A HN 0.054 nan 8.150 nan 0.000 0.419 57 K N 0.485 120.802 120.400 -0.138 0.000 2.489 57 K HA 0.193 4.513 4.320 -0.000 0.000 0.278 57 K C -0.781 175.819 176.600 -0.001 0.000 1.000 57 K CA 0.747 56.969 56.287 -0.108 0.000 1.012 57 K CB 0.168 32.499 32.500 -0.281 0.000 0.903 57 K HN 0.458 nan 8.250 nan 0.000 0.485 58 I N 2.925 123.511 120.570 0.026 0.000 2.396 58 I HA 0.042 4.212 4.170 -0.000 0.000 0.292 58 I C 0.246 176.450 176.117 0.144 0.000 0.999 58 I CA -0.266 61.053 61.300 0.031 0.000 1.310 58 I CB 0.649 38.667 38.000 0.030 0.000 1.404 58 I HN 0.637 nan 8.210 nan 0.000 0.496 59 Y N 4.213 124.507 120.300 -0.011 0.000 2.483 59 Y HA 0.526 5.076 4.550 -0.000 0.000 0.258 59 Y C 0.711 176.644 175.900 0.055 0.000 1.083 59 Y CA -0.161 57.980 58.100 0.068 0.000 1.283 59 Y CB 0.789 39.263 38.460 0.023 0.000 1.178 59 Y HN 0.612 nan 8.280 nan 0.000 0.515 60 A N 0.481 123.396 122.820 0.157 0.000 2.608 60 A HA 0.795 5.115 4.320 -0.000 0.000 0.292 60 A C -1.462 176.192 177.584 0.116 0.000 1.066 60 A CA -0.574 51.536 52.037 0.122 0.000 0.676 60 A CB 1.293 20.367 19.000 0.123 0.000 1.277 60 A HN 0.105 nan 8.150 nan 0.000 0.413 61 M N 0.581 120.257 119.600 0.127 0.000 2.471 61 M HA 0.699 5.179 4.480 -0.000 0.000 0.284 61 M C -1.204 175.227 176.300 0.218 0.000 1.203 61 M CA -0.169 55.211 55.300 0.134 0.000 0.915 61 M CB 1.444 34.071 32.600 0.045 0.000 1.734 61 M HN 0.852 nan 8.290 nan 0.000 0.485 62 H N 0.587 119.725 119.070 0.113 0.000 2.865 62 H HA 0.451 5.007 4.556 -0.000 0.000 0.362 62 H C -1.920 173.562 175.328 0.256 0.000 1.114 62 H CA -0.533 55.640 56.048 0.208 0.000 1.208 62 H CB 1.435 31.363 29.762 0.275 0.000 1.727 62 H HN 0.910 nan 8.280 nan 0.000 0.534 63 W N 2.668 123.906 121.300 -0.103 0.000 2.261 63 W HA 0.341 5.001 4.660 -0.000 0.000 0.323 63 W C 0.878 177.189 176.519 -0.346 0.000 1.243 63 W CA -0.218 57.051 57.345 -0.127 0.000 1.210 63 W CB 1.015 30.421 29.460 -0.092 0.000 1.149 63 W HN 0.643 nan 8.180 nan 0.000 0.562 64 G N 0.330 109.065 108.800 -0.109 0.000 2.503 64 G HA2 0.234 4.194 3.960 -0.000 0.000 0.257 64 G HA3 0.234 4.194 3.960 -0.000 0.000 0.257 64 G C 0.937 175.693 174.900 -0.241 0.000 1.214 64 G CA -0.107 44.639 45.100 -0.590 0.000 0.839 64 G HN 0.603 nan 8.290 nan 0.000 0.559 65 T N -1.405 113.022 114.554 -0.211 0.000 2.996 65 T HA -0.168 4.182 4.350 -0.000 0.000 0.271 65 T C 1.394 176.020 174.700 -0.124 0.000 1.126 65 T CA 1.543 63.571 62.100 -0.120 0.000 1.103 65 T CB -0.119 68.706 68.868 -0.070 0.000 0.870 65 T HN 0.578 nan 8.240 nan 0.000 0.528 66 D N 0.503 120.811 120.400 -0.155 0.000 2.340 66 D HA 0.069 4.709 4.640 -0.000 0.000 0.220 66 D C 0.838 177.050 176.300 -0.147 0.000 1.039 66 D CA 0.348 54.265 54.000 -0.139 0.000 0.866 66 D CB -0.547 40.162 40.800 -0.152 0.000 0.913 66 D HN 0.349 nan 8.370 nan 0.000 0.523 67 S N -1.032 114.575 115.700 -0.154 0.000 3.270 67 S HA -0.289 4.181 4.470 -0.000 0.000 0.293 67 S C 1.010 175.516 174.600 -0.157 0.000 1.278 67 S CA 1.333 59.381 58.200 -0.254 0.000 1.038 67 S CB -1.346 61.706 63.200 -0.246 0.000 1.218 67 S HN 0.647 nan 8.310 nan 0.000 0.659 68 R N -0.637 119.817 120.500 -0.077 0.000 2.191 68 R HA 0.352 4.692 4.340 -0.000 0.000 0.187 68 R C -0.020 176.376 176.300 0.160 0.000 1.078 68 R CA -0.036 55.975 56.100 -0.148 0.000 1.139 68 R CB 0.110 30.006 30.300 -0.674 0.000 1.120 68 R HN 0.271 nan 8.270 nan 0.000 0.536 69 L N 2.389 123.647 121.223 0.059 0.000 2.395 69 L HA 0.399 4.739 4.340 -0.000 0.000 0.269 69 L C -0.575 176.408 176.870 0.187 0.000 1.133 69 L CA -0.084 54.823 54.840 0.111 0.000 0.812 69 L CB 1.526 43.592 42.059 0.012 0.000 1.125 69 L HN 0.290 nan 8.230 nan 0.000 0.452 70 L N 1.133 122.521 121.223 0.275 0.000 2.540 70 L HA 0.927 5.267 4.340 -0.000 0.000 0.256 70 L C -1.037 176.076 176.870 0.406 0.000 1.001 70 L CA -0.973 54.014 54.840 0.246 0.000 0.843 70 L CB 1.980 43.824 42.059 -0.358 0.000 1.436 70 L HN 0.269 nan 8.230 nan 0.000 0.410 71 V N -0.945 119.194 119.914 0.375 0.000 2.555 71 V HA 0.985 5.105 4.120 -0.000 0.000 0.302 71 V C -0.080 176.154 176.094 0.234 0.000 1.038 71 V CA -0.028 62.413 62.300 0.235 0.000 0.887 71 V CB 1.143 32.980 31.823 0.024 0.000 0.991 71 V HN 1.097 nan 8.190 nan 0.000 0.434 72 S N 2.454 118.331 115.700 0.295 0.000 2.542 72 S HA 0.950 5.420 4.470 -0.000 0.000 0.293 72 S C -0.281 174.447 174.600 0.213 0.000 1.089 72 S CA -0.294 58.091 58.200 0.308 0.000 0.961 72 S CB 1.820 65.334 63.200 0.524 0.000 1.062 72 S HN 1.931 nan 8.310 nan 0.000 0.483 73 A N 1.764 124.623 122.820 0.065 0.000 2.318 73 A HA 0.861 5.181 4.320 -0.000 0.000 0.324 73 A C 0.047 177.490 177.584 -0.236 0.000 1.170 73 A CA -0.702 51.300 52.037 -0.057 0.000 0.810 73 A CB 0.943 19.947 19.000 0.006 0.000 1.198 73 A HN 1.469 nan 8.150 nan 0.000 0.484 74 S N 1.374 116.834 115.700 -0.401 0.000 2.570 74 S HA 0.441 4.911 4.470 -0.000 0.000 0.286 74 S C 0.116 174.524 174.600 -0.320 0.000 1.099 74 S CA -0.570 57.361 58.200 -0.449 0.000 0.913 74 S CB 1.691 64.364 63.200 -0.879 0.000 1.085 74 S HN 0.558 nan 8.310 nan 0.000 0.480 75 Q N 0.602 120.214 119.800 -0.312 0.000 2.515 75 Q HA 0.030 4.370 4.340 -0.000 0.000 0.212 75 Q C 0.361 176.109 176.000 -0.420 0.000 0.970 75 Q CA 1.257 56.782 55.803 -0.463 0.000 0.941 75 Q CB -0.395 28.047 28.738 -0.493 0.000 0.998 75 Q HN 0.879 nan 8.270 nan 0.000 0.518 76 D N -2.592 117.641 120.400 -0.279 0.000 2.325 76 D HA 0.148 4.788 4.640 -0.000 0.000 0.225 76 D C 0.748 176.929 176.300 -0.198 0.000 1.096 76 D CA 0.441 54.313 54.000 -0.213 0.000 0.844 76 D CB -0.156 40.582 40.800 -0.102 0.000 0.925 76 D HN 0.128 nan 8.370 nan 0.000 0.513 77 G N 0.192 108.846 108.800 -0.244 0.000 2.221 77 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.265 77 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.265 77 G C 0.008 174.837 174.900 -0.118 0.000 1.041 77 G CA 0.294 45.280 45.100 -0.190 0.000 0.807 77 G HN 0.552 nan 8.290 nan 0.000 0.502 78 K N -0.594 119.754 120.400 -0.087 0.000 2.426 78 K HA 0.720 5.040 4.320 -0.000 0.000 0.254 78 K C -0.720 175.886 176.600 0.009 0.000 0.936 78 K CA -1.061 55.205 56.287 -0.035 0.000 0.801 78 K CB 1.231 33.745 32.500 0.023 0.000 1.139 78 K HN 0.196 nan 8.250 nan 0.000 0.424 79 L N 6.428 127.599 121.223 -0.087 0.000 2.264 79 L HA 0.529 4.869 4.340 -0.000 0.000 0.287 79 L C -1.198 175.601 176.870 -0.118 0.000 1.039 79 L CA -0.119 54.660 54.840 -0.102 0.000 0.829 79 L CB 0.356 42.249 42.059 -0.277 0.000 1.211 79 L HN 0.658 nan 8.230 nan 0.000 0.427 80 I N 5.575 126.114 120.570 -0.051 0.000 2.359 80 I HA 0.301 4.471 4.170 -0.000 0.000 0.294 80 I C -0.576 175.366 176.117 -0.291 0.000 0.987 80 I CA -0.706 60.398 61.300 -0.327 0.000 1.225 80 I CB 1.610 39.138 38.000 -0.786 0.000 1.366 80 I HN 0.389 nan 8.210 nan 0.000 0.466 81 I N 5.913 126.323 120.570 -0.266 0.000 2.315 81 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 81 I C -0.736 175.303 176.117 -0.130 0.000 1.006 81 I CA -0.096 61.169 61.300 -0.060 0.000 1.265 81 I CB 0.468 38.501 38.000 0.055 0.000 1.387 81 I HN 0.358 nan 8.210 nan 0.000 0.475 82 W N 4.461 125.776 121.300 0.026 0.000 2.627 82 W HA 0.421 5.081 4.660 -0.000 0.000 0.339 82 W C 0.016 176.543 176.519 0.015 0.000 1.058 82 W CA -0.651 56.690 57.345 -0.006 0.000 1.223 82 W CB 0.866 30.310 29.460 -0.026 0.000 1.389 82 W HN 0.317 nan 8.180 nan 0.000 0.541 83 D N 0.986 121.552 120.400 0.276 0.000 2.443 83 D HA 0.078 4.718 4.640 -0.000 0.000 0.221 83 D C 1.221 177.657 176.300 0.226 0.000 1.097 83 D CA 0.012 54.114 54.000 0.170 0.000 0.865 83 D CB 1.217 42.072 40.800 0.092 0.000 1.034 83 D HN 0.404 nan 8.370 nan 0.000 0.511 84 S N 3.558 119.409 115.700 0.253 0.000 2.383 84 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 84 S C 1.747 176.544 174.600 0.327 0.000 1.030 84 S CA 0.692 59.055 58.200 0.271 0.000 1.002 84 S CB -0.507 62.950 63.200 0.428 0.000 0.829 84 S HN 0.496 nan 8.310 nan 0.000 0.467 85 Y N 3.202 123.565 120.300 0.106 0.000 2.128 85 Y HA -0.072 4.477 4.550 -0.000 0.000 0.284 85 Y C 3.231 179.155 175.900 0.041 0.000 1.154 85 Y CA 1.145 59.281 58.100 0.061 0.000 1.149 85 Y CB -1.378 37.111 38.460 0.050 0.000 0.976 85 Y HN 0.635 nan 8.280 nan 0.000 0.505 86 T N -6.496 108.192 114.554 0.225 0.000 3.014 86 T HA 0.144 4.494 4.350 -0.000 0.000 0.250 86 T C 0.981 175.746 174.700 0.108 0.000 1.060 86 T CA 0.858 63.036 62.100 0.130 0.000 1.040 86 T CB -0.047 68.883 68.868 0.105 0.000 0.971 86 T HN 0.204 nan 8.240 nan 0.000 0.497 87 T N 1.010 115.647 114.554 0.139 0.000 5.979 87 T HA -0.182 4.168 4.350 -0.000 0.000 0.273 87 T C 0.004 174.847 174.700 0.239 0.000 2.195 87 T CA 0.954 63.143 62.100 0.148 0.000 3.693 87 T CB -2.190 66.718 68.868 0.066 0.000 0.944 87 T HN 0.743 nan 8.240 nan 0.000 1.117 88 N N 2.008 120.813 118.700 0.175 0.000 2.497 88 N HA 0.248 4.988 4.740 -0.000 0.000 0.271 88 N C -0.272 175.291 175.510 0.089 0.000 1.142 88 N CA 0.001 53.120 53.050 0.115 0.000 0.965 88 N CB 0.535 39.048 38.487 0.045 0.000 1.077 88 N HN 0.259 nan 8.380 nan 0.000 0.462 89 K N 3.232 123.606 120.400 -0.042 0.000 2.228 89 K HA 0.086 4.406 4.320 -0.000 0.000 0.284 89 K C 0.696 177.151 176.600 -0.242 0.000 1.088 89 K CA -0.331 55.781 56.287 -0.292 0.000 0.941 89 K CB 0.504 32.723 32.500 -0.467 0.000 1.158 89 K HN 0.402 nan 8.250 nan 0.000 0.438 90 V N 2.438 122.204 119.914 -0.246 0.000 2.515 90 V HA -0.161 3.959 4.120 -0.000 0.000 0.250 90 V C 0.598 176.318 176.094 -0.623 0.000 1.058 90 V CA 1.220 63.285 62.300 -0.392 0.000 1.064 90 V CB -0.663 30.937 31.823 -0.372 0.000 0.675 90 V HN 0.700 nan 8.190 nan 0.000 0.461 91 H N -1.520 117.438 119.070 -0.186 0.000 3.085 91 H HA 0.681 5.237 4.556 -0.000 0.000 0.356 91 H C -0.695 174.467 175.328 -0.276 0.000 1.178 91 H CA -0.366 55.566 56.048 -0.193 0.000 1.214 91 H CB 1.795 31.461 29.762 -0.159 0.000 1.881 91 H HN 0.107 nan 8.280 nan 0.000 0.538 92 A N 4.146 126.905 122.820 -0.101 0.000 2.646 92 A HA 0.470 4.790 4.320 -0.000 0.000 0.312 92 A C -0.373 177.125 177.584 -0.143 0.000 1.245 92 A CA -0.535 51.393 52.037 -0.181 0.000 0.755 92 A CB -0.194 18.688 19.000 -0.197 0.000 1.132 92 A HN 0.522 nan 8.150 nan 0.000 0.458 93 I N 4.334 124.796 120.570 -0.181 0.000 2.337 93 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 93 I C -2.020 173.999 176.117 -0.162 0.000 1.046 93 I CA -1.914 59.261 61.300 -0.208 0.000 1.324 93 I CB 1.617 39.379 38.000 -0.398 0.000 1.409 93 I HN 0.391 nan 8.210 nan 0.000 0.494 94 P HA 0.243 nan 4.420 nan 0.000 0.281 94 P C -1.018 176.260 177.300 -0.035 0.000 1.252 94 P CA -0.416 62.643 63.100 -0.067 0.000 0.778 94 P CB 1.431 33.103 31.700 -0.048 0.000 0.895 95 L N 4.393 125.594 121.223 -0.036 0.000 2.344 95 L HA 0.400 4.740 4.340 -0.000 0.000 0.272 95 L C 1.970 178.849 176.870 0.014 0.000 1.035 95 L CA -0.518 54.333 54.840 0.018 0.000 0.807 95 L CB 0.471 42.528 42.059 -0.004 0.000 1.237 95 L HN 0.322 nan 8.230 nan 0.000 0.442 96 R N -0.229 120.298 120.500 0.045 0.000 2.285 96 R HA 0.092 4.432 4.340 -0.000 0.000 0.213 96 R C -0.274 176.051 176.300 0.041 0.000 1.068 96 R CA 0.469 56.590 56.100 0.034 0.000 1.004 96 R CB 0.001 30.323 30.300 0.036 0.000 0.873 96 R HN 0.479 nan 8.270 nan 0.000 0.467 97 S N -1.078 114.645 115.700 0.038 0.000 2.575 97 S HA 0.188 4.658 4.470 -0.000 0.000 0.278 97 S C 0.155 174.722 174.600 -0.055 0.000 1.139 97 S CA -0.699 57.547 58.200 0.076 0.000 0.954 97 S CB 2.181 65.479 63.200 0.163 0.000 1.054 97 S HN -0.044 nan 8.310 nan 0.000 0.483 98 S N 1.446 116.989 115.700 -0.262 0.000 2.481 98 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 98 S C 0.294 174.493 174.600 -0.670 0.000 0.996 98 S CA 0.430 58.283 58.200 -0.580 0.000 0.942 98 S CB 0.015 62.651 63.200 -0.940 0.000 0.768 98 S HN 0.765 nan 8.310 nan 0.000 0.520 99 W N 3.792 124.979 121.300 -0.188 0.000 1.694 99 W HA 0.306 4.966 4.660 -0.000 0.000 0.425 99 W C -0.457 175.915 176.519 -0.246 0.000 0.615 99 W CA -0.866 56.319 57.345 -0.267 0.000 2.237 99 W CB -0.869 28.462 29.460 -0.215 0.000 1.478 99 W HN -0.048 nan 8.180 nan 0.000 0.427 100 V N 1.158 120.980 119.914 -0.153 0.000 2.715 100 V HA 0.055 4.175 4.120 -0.000 0.000 0.299 100 V C 0.762 176.790 176.094 -0.111 0.000 1.054 100 V CA 0.205 62.452 62.300 -0.087 0.000 1.077 100 V CB 1.320 33.089 31.823 -0.089 0.000 0.972 100 V HN 0.310 nan 8.190 nan 0.000 0.484 101 M N 1.416 121.010 119.600 -0.009 0.000 2.470 101 M HA 0.183 4.663 4.480 -0.000 0.000 0.262 101 M C 0.201 176.563 176.300 0.102 0.000 1.211 101 M CA 0.503 55.839 55.300 0.059 0.000 1.125 101 M CB 1.061 33.685 32.600 0.040 0.000 1.480 101 M HN 0.880 nan 8.290 nan 0.000 0.541 102 T N -0.376 114.216 114.554 0.065 0.000 2.841 102 T HA 0.618 4.968 4.350 -0.000 0.000 0.296 102 T C -1.065 173.665 174.700 0.050 0.000 1.166 102 T CA -0.943 61.194 62.100 0.061 0.000 1.007 102 T CB 2.340 71.230 68.868 0.036 0.000 1.253 102 T HN 0.391 nan 8.240 nan 0.000 0.511 103 C N -0.462 118.873 119.300 0.059 0.000 3.239 103 C HA 1.010 5.470 4.460 -0.000 0.000 0.329 103 C C -1.098 173.953 174.990 0.101 0.000 1.252 103 C CA -0.956 58.108 59.018 0.077 0.000 1.323 103 C CB 0.495 28.284 27.740 0.081 0.000 1.663 103 C HN 1.408 nan 8.230 nan 0.000 0.487 104 A N 0.940 123.861 122.820 0.169 0.000 2.549 104 A HA 0.786 5.106 4.320 -0.000 0.000 0.297 104 A C -2.100 175.799 177.584 0.525 0.000 1.061 104 A CA -0.311 51.890 52.037 0.273 0.000 0.690 104 A CB 1.271 20.368 19.000 0.162 0.000 1.287 104 A HN 1.275 nan 8.150 nan 0.000 0.402 105 Y N 1.521 122.244 120.300 0.705 0.000 2.331 105 Y HA 0.576 5.126 4.550 -0.000 0.000 0.338 105 Y C 0.646 176.712 175.900 0.276 0.000 0.976 105 Y CA -0.580 57.770 58.100 0.417 0.000 1.137 105 Y CB 1.440 40.067 38.460 0.278 0.000 1.172 105 Y HN 0.985 nan 8.280 nan 0.000 0.478 106 A N 7.740 130.602 122.820 0.070 0.000 2.462 106 A HA 0.265 4.585 4.320 -0.000 0.000 0.243 106 A C -1.640 175.957 177.584 0.022 0.000 1.076 106 A CA -1.062 50.740 52.037 -0.391 0.000 0.773 106 A CB 0.064 18.480 19.000 -0.974 0.000 1.010 106 A HN 0.719 nan 8.150 nan 0.000 0.493 107 P HA -0.240 nan 4.420 nan 0.000 0.217 107 P C 1.703 179.011 177.300 0.013 0.000 1.148 107 P CA 2.212 65.346 63.100 0.057 0.000 0.834 107 P CB 0.104 31.848 31.700 0.072 0.000 0.783 108 S N -2.228 113.477 115.700 0.008 0.000 2.428 108 S HA 0.082 4.552 4.470 -0.000 0.000 0.230 108 S C 1.872 176.477 174.600 0.010 0.000 1.014 108 S CA 1.036 59.242 58.200 0.009 0.000 0.957 108 S CB -1.278 61.938 63.200 0.027 0.000 0.784 108 S HN 0.305 nan 8.310 nan 0.000 0.499 109 G N 1.498 110.333 108.800 0.058 0.000 2.176 109 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.253 109 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.253 109 G C 0.800 175.779 174.900 0.131 0.000 0.979 109 G CA 0.361 45.549 45.100 0.146 0.000 0.641 109 G HN 0.492 nan 8.290 nan 0.000 0.530 110 N N -0.428 118.264 118.700 -0.012 0.000 2.300 110 N HA 0.143 4.883 4.740 -0.000 0.000 0.179 110 N C 0.460 175.697 175.510 -0.454 0.000 1.016 110 N CA 1.208 54.109 53.050 -0.247 0.000 0.876 110 N CB -0.065 38.224 38.487 -0.331 0.000 0.979 110 N HN 0.598 nan 8.380 nan 0.000 0.432 111 Y N -1.276 118.978 120.300 -0.078 0.000 2.634 111 Y HA 0.553 5.103 4.550 -0.000 0.000 0.340 111 Y C 0.007 175.833 175.900 -0.123 0.000 1.058 111 Y CA -1.390 56.664 58.100 -0.075 0.000 1.081 111 Y CB 1.650 40.074 38.460 -0.059 0.000 1.295 111 Y HN -0.288 nan 8.280 nan 0.000 0.487 112 V N -1.345 118.716 119.914 0.245 0.000 3.078 112 V HA 1.050 5.170 4.120 -0.000 0.000 0.311 112 V C -0.927 175.458 176.094 0.486 0.000 1.138 112 V CA -1.144 61.286 62.300 0.217 0.000 1.007 112 V CB 1.382 33.130 31.823 -0.125 0.000 1.045 112 V HN 1.051 nan 8.190 nan 0.000 0.432 113 A N 1.155 124.226 122.820 0.420 0.000 2.479 113 A HA 1.068 5.388 4.320 -0.000 0.000 0.296 113 A C -0.278 177.383 177.584 0.129 0.000 1.121 113 A CA -0.062 52.100 52.037 0.209 0.000 0.743 113 A CB 1.650 20.562 19.000 -0.147 0.000 1.323 113 A HN 2.747 nan 8.150 nan 0.000 0.415 114 C N -1.492 117.859 119.300 0.086 0.000 3.253 114 C HA 0.992 5.452 4.460 -0.000 0.000 0.342 114 C C -0.116 174.892 174.990 0.030 0.000 1.306 114 C CA 0.125 59.181 59.018 0.063 0.000 1.207 114 C CB 1.082 28.874 27.740 0.086 0.000 1.479 114 C HN 2.607 nan 8.230 nan 0.000 0.469 115 G N -0.435 108.379 108.800 0.023 0.000 2.466 115 G HA2 0.893 4.853 3.960 -0.000 0.000 0.291 115 G HA3 0.893 4.853 3.960 -0.000 0.000 0.291 115 G C -0.515 174.408 174.900 0.038 0.000 1.460 115 G CA 0.233 45.345 45.100 0.020 0.000 0.791 115 G HN 2.430 nan 8.290 nan 0.000 0.505 116 G N -1.532 107.303 108.800 0.059 0.000 3.046 116 G HA2 0.406 4.366 3.960 -0.000 0.000 0.137 116 G HA3 0.406 4.366 3.960 -0.000 0.000 0.137 116 G C 0.756 175.721 174.900 0.108 0.000 1.207 116 G CA -0.071 45.073 45.100 0.073 0.000 1.218 116 G HN 0.865 nan 8.290 nan 0.000 0.625 117 L N 1.935 123.213 121.223 0.091 0.000 2.456 117 L HA 0.056 4.396 4.340 -0.000 0.000 0.224 117 L C 2.056 178.955 176.870 0.049 0.000 1.148 117 L CA 1.418 56.290 54.840 0.053 0.000 0.825 117 L CB -0.340 41.655 42.059 -0.105 0.000 0.937 117 L HN 0.612 nan 8.230 nan 0.000 0.450 118 D N -1.542 118.899 120.400 0.069 0.000 2.363 118 D HA -0.154 4.486 4.640 -0.000 0.000 0.226 118 D C 0.532 176.862 176.300 0.050 0.000 1.020 118 D CA 0.169 54.200 54.000 0.052 0.000 0.892 118 D CB -0.450 40.384 40.800 0.057 0.000 0.900 118 D HN 0.152 nan 8.370 nan 0.000 0.531 119 N N -0.488 118.255 118.700 0.072 0.000 2.713 119 N HA -0.152 4.588 4.740 -0.000 0.000 0.251 119 N C -0.864 174.695 175.510 0.082 0.000 1.117 119 N CA 0.762 53.865 53.050 0.088 0.000 0.770 119 N CB -1.101 37.437 38.487 0.085 0.000 1.137 119 N HN 0.420 nan 8.380 nan 0.000 0.566 120 I N -0.142 120.447 120.570 0.032 0.000 2.530 120 I HA 0.277 4.447 4.170 -0.000 0.000 0.297 120 I C 0.294 176.362 176.117 -0.083 0.000 1.011 120 I CA -0.904 60.374 61.300 -0.036 0.000 1.107 120 I CB 1.771 39.743 38.000 -0.047 0.000 1.285 120 I HN 0.121 nan 8.210 nan 0.000 0.436 121 C N 5.621 124.797 119.300 -0.208 0.000 2.225 121 C HA 0.577 5.037 4.460 -0.000 0.000 0.323 121 C C 0.458 175.273 174.990 -0.291 0.000 1.164 121 C CA -0.147 58.715 59.018 -0.260 0.000 1.565 121 C CB -0.822 26.660 27.740 -0.430 0.000 2.124 121 C HN 0.780 nan 8.230 nan 0.000 0.461 122 S N 6.313 121.905 115.700 -0.180 0.000 2.499 122 S HA 0.597 5.067 4.470 -0.000 0.000 0.279 122 S C -0.203 174.266 174.600 -0.219 0.000 1.219 122 S CA -0.432 57.624 58.200 -0.240 0.000 1.062 122 S CB 0.580 63.643 63.200 -0.228 0.000 0.978 122 S HN 0.666 nan 8.310 nan 0.000 0.489 123 I N 3.231 123.625 120.570 -0.294 0.000 2.377 123 I HA 0.373 4.543 4.170 -0.000 0.000 0.293 123 I C -0.788 175.217 176.117 -0.188 0.000 0.987 123 I CA -0.791 60.450 61.300 -0.098 0.000 1.185 123 I CB 0.601 38.541 38.000 -0.099 0.000 1.341 123 I HN 0.571 nan 8.210 nan 0.000 0.455 124 Y N 3.649 124.046 120.300 0.161 0.000 2.364 124 Y HA 0.305 4.855 4.550 -0.000 0.000 0.340 124 Y C 0.688 176.726 175.900 0.229 0.000 0.975 124 Y CA -0.534 57.641 58.100 0.125 0.000 1.089 124 Y CB 1.444 39.915 38.460 0.018 0.000 1.192 124 Y HN 0.517 nan 8.280 nan 0.000 0.454 125 N N 4.166 123.034 118.700 0.280 0.000 2.408 125 N HA 0.246 4.986 4.740 -0.000 0.000 0.257 125 N C 0.122 175.566 175.510 -0.109 0.000 1.064 125 N CA -0.102 52.963 53.050 0.024 0.000 0.952 125 N CB 0.674 39.199 38.487 0.062 0.000 1.093 125 N HN 0.744 nan 8.380 nan 0.000 0.490 126 L N 2.908 123.996 121.223 -0.225 0.000 2.185 126 L HA 0.083 4.423 4.340 -0.000 0.000 0.198 126 L C 1.971 178.755 176.870 -0.144 0.000 1.079 126 L CA 0.473 55.207 54.840 -0.178 0.000 0.780 126 L CB -0.441 41.565 42.059 -0.089 0.000 0.955 126 L HN 0.456 nan 8.230 nan 0.000 0.462 127 K N 0.474 120.766 120.400 -0.181 0.000 1.996 127 K HA -0.052 4.268 4.320 -0.000 0.000 0.216 127 K C 1.846 178.379 176.600 -0.111 0.000 1.022 127 K CA 1.820 58.034 56.287 -0.122 0.000 1.007 127 K CB -0.991 31.428 32.500 -0.134 0.000 0.946 127 K HN 0.049 nan 8.250 nan 0.000 0.447 128 T N 1.644 116.121 114.554 -0.128 0.000 2.840 128 T HA -0.252 4.098 4.350 -0.000 0.000 0.255 128 T C 0.478 175.148 174.700 -0.050 0.000 1.037 128 T CA 1.471 63.525 62.100 -0.076 0.000 1.162 128 T CB -0.515 68.312 68.868 -0.067 0.000 0.833 128 T HN 0.132 nan 8.240 nan 0.000 0.486 129 R N 2.808 123.271 120.500 -0.062 0.000 2.507 129 R HA 0.053 4.393 4.340 -0.000 0.000 0.341 129 R C 0.496 176.778 176.300 -0.030 0.000 0.960 129 R CA -0.046 56.030 56.100 -0.040 0.000 1.032 129 R CB -0.240 30.030 30.300 -0.049 0.000 0.933 129 R HN 0.399 nan 8.270 nan 0.000 0.418 130 E N 2.665 122.854 120.200 -0.018 0.000 2.127 130 E HA 0.090 4.440 4.350 -0.000 0.000 0.295 130 E C 0.639 177.233 176.600 -0.010 0.000 1.155 130 E CA 0.449 56.842 56.400 -0.012 0.000 1.201 130 E CB -0.242 29.453 29.700 -0.007 0.000 1.083 130 E HN 0.826 nan 8.360 nan 0.000 0.472 131 G N 2.879 111.673 108.800 -0.010 0.000 2.204 131 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.153 131 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.153 131 G C -0.159 174.730 174.900 -0.019 0.000 1.295 131 G CA -0.464 44.632 45.100 -0.007 0.000 1.257 131 G HN 0.444 nan 8.290 nan 0.000 0.495 132 N N 0.529 119.216 118.700 -0.022 0.000 2.294 132 N HA 0.148 4.888 4.740 -0.000 0.000 0.248 132 N C 0.227 175.698 175.510 -0.065 0.000 1.242 132 N CA 0.752 53.779 53.050 -0.039 0.000 0.848 132 N CB 1.254 39.725 38.487 -0.026 0.000 1.084 132 N HN 1.104 nan 8.380 nan 0.000 0.457 133 V N 5.307 125.149 119.914 -0.121 0.000 2.405 133 V HA 0.261 4.381 4.120 -0.000 0.000 0.264 133 V C 0.080 176.165 176.094 -0.015 0.000 1.048 133 V CA -0.396 61.823 62.300 -0.135 0.000 0.966 133 V CB -0.277 31.345 31.823 -0.335 0.000 1.015 133 V HN 0.763 nan 8.190 nan 0.000 0.477 134 R N 4.630 125.146 120.500 0.027 0.000 2.778 134 R HA 0.745 5.084 4.340 -0.000 0.000 0.277 134 R C -0.688 175.649 176.300 0.060 0.000 0.977 134 R CA -0.813 55.324 56.100 0.062 0.000 0.950 134 R CB 1.790 32.099 30.300 0.016 0.000 1.165 134 R HN 0.444 nan 8.270 nan 0.000 0.474 135 V N 2.422 122.317 119.914 -0.031 0.000 2.599 135 V HA 0.012 4.132 4.120 -0.000 0.000 0.300 135 V C 0.189 176.195 176.094 -0.148 0.000 1.034 135 V CA 0.685 62.806 62.300 -0.299 0.000 1.115 135 V CB 1.149 32.709 31.823 -0.439 0.000 0.934 135 V HN 1.017 nan 8.190 nan 0.000 0.485 136 S N 5.560 121.183 115.700 -0.128 0.000 2.502 136 S HA 0.354 4.824 4.470 -0.000 0.000 0.228 136 S C 0.562 175.103 174.600 -0.098 0.000 1.061 136 S CA -0.048 58.123 58.200 -0.049 0.000 0.935 136 S CB 0.201 63.432 63.200 0.052 0.000 0.809 136 S HN 0.730 nan 8.310 nan 0.000 0.510 137 R N 1.109 121.511 120.500 -0.163 0.000 2.668 137 R HA 0.454 4.794 4.340 -0.000 0.000 0.272 137 R C -2.134 174.028 176.300 -0.230 0.000 1.019 137 R CA -0.260 55.737 56.100 -0.171 0.000 0.894 137 R CB 1.348 31.550 30.300 -0.164 0.000 1.228 137 R HN 0.027 nan 8.270 nan 0.000 0.460 138 E N 3.480 123.559 120.200 -0.202 0.000 2.220 138 E HA 0.325 4.675 4.350 -0.000 0.000 0.256 138 E C -0.751 175.707 176.600 -0.237 0.000 0.881 138 E CA -0.483 55.787 56.400 -0.216 0.000 0.766 138 E CB 1.469 31.076 29.700 -0.154 0.000 1.187 138 E HN 0.357 nan 8.360 nan 0.000 0.419 139 L N 2.702 123.692 121.223 -0.388 0.000 2.278 139 L HA 0.569 4.909 4.340 -0.000 0.000 0.287 139 L C 0.078 176.679 176.870 -0.448 0.000 1.072 139 L CA -0.503 53.972 54.840 -0.608 0.000 0.819 139 L CB 0.816 42.077 42.059 -1.330 0.000 1.176 139 L HN 0.450 nan 8.230 nan 0.000 0.435 140 A N 2.133 124.890 122.820 -0.105 0.000 2.350 140 A HA 0.888 5.208 4.320 -0.000 0.000 0.324 140 A C 0.582 178.346 177.584 0.301 0.000 1.118 140 A CA 0.339 52.421 52.037 0.075 0.000 0.783 140 A CB 1.719 20.738 19.000 0.033 0.000 1.236 140 A HN 0.845 nan 8.150 nan 0.000 0.457 141 G N 0.194 109.150 108.800 0.260 0.000 3.914 141 G HA2 0.047 4.007 3.960 -0.000 0.000 0.187 141 G HA3 0.047 4.007 3.960 -0.000 0.000 0.187 141 G C 0.069 174.980 174.900 0.019 0.000 0.927 141 G CA -0.270 44.901 45.100 0.117 0.000 0.893 141 G HN 0.827 nan 8.290 nan 0.000 0.354 142 H N 1.495 120.677 119.070 0.186 0.000 2.790 142 H HA 0.390 4.946 4.556 -0.000 0.000 0.358 142 H C 1.368 176.718 175.328 0.037 0.000 1.103 142 H CA 1.343 57.444 56.048 0.089 0.000 1.426 142 H CB 1.331 31.161 29.762 0.114 0.000 1.424 142 H HN 0.206 nan 8.280 nan 0.000 0.599 143 T N 0.129 114.764 114.554 0.135 0.000 3.214 143 T HA 0.381 4.731 4.350 -0.000 0.000 0.264 143 T C 0.664 175.374 174.700 0.017 0.000 1.012 143 T CA -0.119 62.015 62.100 0.056 0.000 0.901 143 T CB 0.027 68.909 68.868 0.023 0.000 1.070 143 T HN 0.657 nan 8.240 nan 0.000 0.561 144 G N 0.858 109.662 108.800 0.005 0.000 2.690 144 G HA2 0.527 4.487 3.960 -0.000 0.000 0.291 144 G HA3 0.527 4.487 3.960 -0.000 0.000 0.291 144 G C -0.893 173.936 174.900 -0.118 0.000 1.403 144 G CA -1.240 43.786 45.100 -0.124 0.000 0.864 144 G HN 0.374 nan 8.290 nan 0.000 0.480 145 Y N -0.481 119.811 120.300 -0.013 0.000 2.788 145 Y HA 0.398 4.948 4.550 -0.000 0.000 0.341 145 Y C 0.204 176.071 175.900 -0.055 0.000 1.258 145 Y CA -1.187 56.899 58.100 -0.023 0.000 1.503 145 Y CB 0.360 38.809 38.460 -0.018 0.000 1.325 145 Y HN 0.355 nan 8.280 nan 0.000 0.614 146 L N 4.073 125.414 121.223 0.196 0.000 2.278 146 L HA 0.257 4.597 4.340 -0.000 0.000 0.287 146 L C 0.993 177.968 176.870 0.175 0.000 1.072 146 L CA 0.643 55.528 54.840 0.075 0.000 0.819 146 L CB 0.747 42.826 42.059 0.034 0.000 1.176 146 L HN 0.955 nan 8.230 nan 0.000 0.435 147 S N 2.656 118.456 115.700 0.166 0.000 2.439 147 S HA 0.110 4.580 4.470 -0.000 0.000 0.224 147 S C 0.645 175.300 174.600 0.091 0.000 1.029 147 S CA 0.140 58.451 58.200 0.186 0.000 0.946 147 S CB -0.069 63.267 63.200 0.226 0.000 0.797 147 S HN 0.631 nan 8.310 nan 0.000 0.504 148 C N 0.614 119.942 119.300 0.045 0.000 3.312 148 C HA 0.762 5.222 4.460 -0.000 0.000 0.332 148 C C -1.669 173.310 174.990 -0.019 0.000 1.340 148 C CA -0.528 58.504 59.018 0.022 0.000 1.265 148 C CB 0.892 28.656 27.740 0.040 0.000 1.563 148 C HN 0.985 nan 8.230 nan 0.000 0.471 149 C N 3.634 122.902 119.300 -0.053 0.000 3.090 149 C HA 0.931 5.391 4.460 -0.000 0.000 0.347 149 C C -1.484 173.423 174.990 -0.139 0.000 1.147 149 C CA -0.624 58.326 59.018 -0.113 0.000 1.305 149 C CB 1.619 29.259 27.740 -0.167 0.000 1.692 149 C HN 1.035 nan 8.230 nan 0.000 0.506 150 R N 1.640 122.049 120.500 -0.152 0.000 2.564 150 R HA 0.541 4.881 4.340 -0.000 0.000 0.284 150 R C -1.341 174.940 176.300 -0.033 0.000 1.031 150 R CA -0.528 55.531 56.100 -0.069 0.000 0.904 150 R CB 1.432 31.718 30.300 -0.023 0.000 1.199 150 R HN 0.829 nan 8.270 nan 0.000 0.443 151 F N 1.518 121.487 119.950 0.032 0.000 2.444 151 F HA 0.104 4.631 4.527 -0.000 0.000 0.331 151 F C 1.722 177.554 175.800 0.053 0.000 1.167 151 F CA -0.182 57.847 58.000 0.048 0.000 1.262 151 F CB 0.585 39.641 39.000 0.093 0.000 1.196 151 F HN 0.346 nan 8.300 nan 0.000 0.583 152 L N 0.233 121.609 121.223 0.256 0.000 2.388 152 L HA 0.180 4.520 4.340 -0.000 0.000 0.209 152 L C -0.115 176.854 176.870 0.167 0.000 1.061 152 L CA 0.811 55.747 54.840 0.161 0.000 0.834 152 L CB -0.330 41.793 42.059 0.107 0.000 1.029 152 L HN 0.808 nan 8.230 nan 0.000 0.473 153 D N -4.917 115.603 120.400 0.201 0.000 3.145 153 D HA 0.098 4.738 4.640 -0.000 0.000 0.345 153 D C 0.073 176.476 176.300 0.171 0.000 1.391 153 D CA -0.509 53.579 54.000 0.147 0.000 0.930 153 D CB -0.060 40.802 40.800 0.103 0.000 1.451 153 D HN -0.335 nan 8.370 nan 0.000 0.555 154 D N -1.203 119.262 120.400 0.108 0.000 2.224 154 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 154 D C 0.883 177.200 176.300 0.029 0.000 0.965 154 D CA 1.008 55.050 54.000 0.070 0.000 0.852 154 D CB -0.115 40.767 40.800 0.137 0.000 0.947 154 D HN 0.308 nan 8.370 nan 0.000 0.494 155 N N -0.166 118.572 118.700 0.063 0.000 2.236 155 N HA -0.009 4.731 4.740 -0.000 0.000 0.196 155 N C -0.539 175.012 175.510 0.069 0.000 1.114 155 N CA 0.168 53.241 53.050 0.038 0.000 0.859 155 N CB 0.527 39.036 38.487 0.037 0.000 0.982 155 N HN 0.064 nan 8.380 nan 0.000 0.493 156 Q N 0.313 120.183 119.800 0.117 0.000 2.356 156 Q HA 0.483 4.823 4.340 -0.000 0.000 0.270 156 Q C -1.433 174.630 176.000 0.106 0.000 1.058 156 Q CA -0.569 55.301 55.803 0.111 0.000 0.802 156 Q CB 3.034 31.832 28.738 0.101 0.000 1.303 156 Q HN 0.178 nan 8.270 nan 0.000 0.444 157 I N 1.333 121.930 120.570 0.045 0.000 2.692 157 I HA 0.442 4.612 4.170 -0.000 0.000 0.293 157 I C -1.594 174.547 176.117 0.039 0.000 1.200 157 I CA -0.993 60.256 61.300 -0.085 0.000 1.036 157 I CB 1.972 39.722 38.000 -0.418 0.000 1.258 157 I HN 0.391 nan 8.210 nan 0.000 0.421 158 V N 5.413 125.284 119.914 -0.071 0.000 2.483 158 V HA 0.627 4.747 4.120 -0.000 0.000 0.295 158 V C 0.083 176.140 176.094 -0.062 0.000 1.035 158 V CA -0.234 61.997 62.300 -0.114 0.000 0.896 158 V CB 1.933 33.453 31.823 -0.504 0.000 0.986 158 V HN 0.843 nan 8.190 nan 0.000 0.447 159 T N 0.851 115.472 114.554 0.112 0.000 2.916 159 T HA 0.802 5.152 4.350 -0.000 0.000 0.292 159 T C -0.410 174.345 174.700 0.092 0.000 1.055 159 T CA -0.684 61.503 62.100 0.145 0.000 1.009 159 T CB 1.942 71.068 68.868 0.430 0.000 1.118 159 T HN 0.770 nan 8.240 nan 0.000 0.497 160 S N 0.257 115.952 115.700 -0.008 0.000 2.526 160 S HA 0.809 5.279 4.470 -0.000 0.000 0.293 160 S C -0.651 173.824 174.600 -0.208 0.000 1.092 160 S CA -0.795 57.385 58.200 -0.033 0.000 0.980 160 S CB 1.744 64.970 63.200 0.043 0.000 1.048 160 S HN 1.044 nan 8.310 nan 0.000 0.483 161 S N 0.517 116.054 115.700 -0.272 0.000 2.569 161 S HA 0.658 5.128 4.470 -0.000 0.000 0.280 161 S C 1.065 175.451 174.600 -0.357 0.000 1.111 161 S CA -0.190 57.772 58.200 -0.397 0.000 0.887 161 S CB 1.147 63.895 63.200 -0.753 0.000 1.095 161 S HN 1.217 nan 8.310 nan 0.000 0.476 162 G N 1.456 109.811 108.800 -0.742 0.000 2.586 162 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.215 162 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.215 162 G C 0.700 175.314 174.900 -0.476 0.000 1.128 162 G CA 0.949 45.435 45.100 -1.022 0.000 0.774 162 G HN 0.870 nan 8.290 nan 0.000 0.543 163 D N -1.213 119.004 120.400 -0.305 0.000 2.324 163 D HA 0.074 4.714 4.640 -0.000 0.000 0.235 163 D C 1.079 177.357 176.300 -0.037 0.000 1.095 163 D CA 0.685 54.614 54.000 -0.118 0.000 0.871 163 D CB -0.429 40.357 40.800 -0.024 0.000 0.906 163 D HN 0.070 nan 8.370 nan 0.000 0.522 164 T N -2.002 112.526 114.554 -0.042 0.000 5.686 164 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 164 T C 0.404 175.184 174.700 0.133 0.000 2.206 164 T CA 1.453 63.586 62.100 0.055 0.000 3.748 164 T CB -2.002 66.906 68.868 0.066 0.000 0.697 164 T HN 0.745 nan 8.240 nan 0.000 1.085 165 T N -1.593 113.024 114.554 0.105 0.000 2.910 165 T HA 0.762 5.112 4.350 -0.000 0.000 0.287 165 T C 0.016 174.811 174.700 0.159 0.000 1.050 165 T CA -0.597 61.584 62.100 0.136 0.000 1.011 165 T CB 2.385 71.315 68.868 0.103 0.000 1.195 165 T HN 0.322 nan 8.240 nan 0.000 0.540 166 C N 0.697 120.084 119.300 0.146 0.000 2.779 166 C HA 1.028 5.488 4.460 -0.000 0.000 0.314 166 C C 0.026 175.170 174.990 0.255 0.000 1.231 166 C CA -0.326 58.818 59.018 0.210 0.000 1.652 166 C CB 1.138 28.965 27.740 0.145 0.000 2.198 166 C HN 1.309 nan 8.230 nan 0.000 0.483 167 A N 1.487 124.450 122.820 0.238 0.000 2.574 167 A HA 0.715 5.035 4.320 -0.000 0.000 0.297 167 A C -1.646 175.908 177.584 -0.050 0.000 1.062 167 A CA -0.336 51.655 52.037 -0.076 0.000 0.686 167 A CB 1.031 19.696 19.000 -0.559 0.000 1.285 167 A HN 0.907 nan 8.150 nan 0.000 0.403 168 L N 1.767 122.923 121.223 -0.113 0.000 2.275 168 L HA 0.644 4.984 4.340 -0.000 0.000 0.288 168 L C -1.535 175.239 176.870 -0.161 0.000 1.046 168 L CA -0.439 54.406 54.840 0.007 0.000 0.805 168 L CB 0.772 42.891 42.059 0.099 0.000 1.193 168 L HN 0.855 nan 8.230 nan 0.000 0.426 169 W N 3.387 124.648 121.300 -0.065 0.000 2.689 169 W HA 0.330 4.990 4.660 -0.000 0.000 0.340 169 W C -0.233 176.248 176.519 -0.064 0.000 1.060 169 W CA -0.555 56.741 57.345 -0.081 0.000 1.218 169 W CB 1.095 30.493 29.460 -0.103 0.000 1.410 169 W HN 0.367 nan 8.180 nan 0.000 0.528 170 D N 3.418 123.933 120.400 0.191 0.000 2.412 170 D HA 0.098 4.738 4.640 -0.000 0.000 0.224 170 D C 0.959 177.318 176.300 0.098 0.000 1.093 170 D CA -0.341 53.719 54.000 0.101 0.000 0.850 170 D CB 0.935 41.768 40.800 0.054 0.000 1.046 170 D HN 0.563 nan 8.370 nan 0.000 0.507 171 I N 1.295 121.893 120.570 0.047 0.000 2.493 171 I HA -0.075 4.095 4.170 -0.000 0.000 0.254 171 I C 1.653 177.753 176.117 -0.028 0.000 1.160 171 I CA 0.775 62.063 61.300 -0.021 0.000 1.445 171 I CB 0.105 38.046 38.000 -0.098 0.000 1.086 171 I HN 0.311 nan 8.210 nan 0.000 0.433 172 E N 1.359 121.553 120.200 -0.010 0.000 2.058 172 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 172 E C 2.115 178.715 176.600 0.001 0.000 0.997 172 E CA 2.432 58.828 56.400 -0.007 0.000 0.801 172 E CB -0.037 29.666 29.700 0.005 0.000 0.746 172 E HN 0.749 nan 8.360 nan 0.000 0.450 173 T N -3.600 110.963 114.554 0.015 0.000 3.081 173 T HA 0.177 4.527 4.350 -0.000 0.000 0.255 173 T C 1.500 176.220 174.700 0.033 0.000 1.113 173 T CA 0.666 62.778 62.100 0.019 0.000 1.082 173 T CB 0.402 69.282 68.868 0.019 0.000 0.939 173 T HN 0.341 nan 8.240 nan 0.000 0.506 174 G N 1.182 110.011 108.800 0.048 0.000 2.168 174 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.263 174 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.263 174 G C -0.057 174.975 174.900 0.220 0.000 0.977 174 G CA 0.230 45.376 45.100 0.075 0.000 0.659 174 G HN 0.652 nan 8.290 nan 0.000 0.533 175 Q N -0.016 119.892 119.800 0.180 0.000 2.214 175 Q HA 0.436 4.776 4.340 -0.000 0.000 0.251 175 Q C 0.368 176.396 176.000 0.047 0.000 0.936 175 Q CA -0.410 55.466 55.803 0.123 0.000 0.894 175 Q CB 0.830 29.573 28.738 0.008 0.000 1.252 175 Q HN 0.617 nan 8.270 nan 0.000 0.448 176 Q N 0.698 120.308 119.800 -0.317 0.000 2.295 176 Q HA 0.156 4.496 4.340 -0.000 0.000 0.259 176 Q C 0.446 176.224 176.000 -0.370 0.000 0.976 176 Q CA 0.078 55.467 55.803 -0.691 0.000 0.923 176 Q CB 0.659 28.771 28.738 -1.044 0.000 1.185 176 Q HN 0.571 nan 8.270 nan 0.000 0.410 177 T N 0.966 115.357 114.554 -0.273 0.000 2.978 177 T HA 0.002 4.352 4.350 -0.000 0.000 0.262 177 T C 0.327 174.882 174.700 -0.241 0.000 1.063 177 T CA 0.929 62.921 62.100 -0.179 0.000 1.140 177 T CB 0.351 69.168 68.868 -0.086 0.000 0.886 177 T HN 0.496 nan 8.240 nan 0.000 0.470 178 T N 1.268 115.610 114.554 -0.353 0.000 2.982 178 T HA 0.437 4.787 4.350 -0.000 0.000 0.321 178 T C -0.964 173.297 174.700 -0.730 0.000 1.229 178 T CA -0.687 61.114 62.100 -0.499 0.000 1.044 178 T CB 2.251 70.824 68.868 -0.491 0.000 1.184 178 T HN -0.093 nan 8.240 nan 0.000 0.477 179 T N 2.439 116.550 114.554 -0.739 0.000 2.855 179 T HA 0.675 5.025 4.350 -0.000 0.000 0.281 179 T C -1.036 173.143 174.700 -0.869 0.000 1.007 179 T CA -0.495 61.210 62.100 -0.658 0.000 1.009 179 T CB 0.469 69.093 68.868 -0.407 0.000 0.983 179 T HN 0.364 nan 8.240 nan 0.000 0.455 180 F N 2.555 122.306 119.950 -0.332 0.000 2.382 180 F HA 0.417 4.944 4.527 -0.000 0.000 0.361 180 F C 0.954 176.442 175.800 -0.520 0.000 1.109 180 F CA -0.914 56.707 58.000 -0.631 0.000 1.031 180 F CB 1.137 39.379 39.000 -1.264 0.000 1.234 180 F HN 0.505 nan 8.300 nan 0.000 0.445 181 T N -1.243 113.286 114.554 -0.042 0.000 2.888 181 T HA 0.819 5.169 4.350 -0.000 0.000 0.284 181 T C 0.517 175.442 174.700 0.376 0.000 1.017 181 T CA -0.149 62.031 62.100 0.133 0.000 1.022 181 T CB 2.054 70.958 68.868 0.061 0.000 1.013 181 T HN 0.754 nan 8.240 nan 0.000 0.465 182 G N 0.664 109.653 108.800 0.316 0.000 3.859 182 G HA2 0.000 3.960 3.960 -0.000 0.000 0.198 182 G HA3 0.000 3.960 3.960 -0.000 0.000 0.198 182 G C -0.134 174.831 174.900 0.109 0.000 0.972 182 G CA -0.657 44.564 45.100 0.202 0.000 0.882 182 G HN 0.894 nan 8.290 nan 0.000 0.364 183 H N 1.366 120.589 119.070 0.254 0.000 2.852 183 H HA 0.394 4.950 4.556 -0.000 0.000 0.362 183 H C 1.289 176.678 175.328 0.102 0.000 1.122 183 H CA 1.468 57.611 56.048 0.159 0.000 1.419 183 H CB 1.181 31.052 29.762 0.181 0.000 1.401 183 H HN 0.216 nan 8.280 nan 0.000 0.609 184 T N -0.015 114.669 114.554 0.215 0.000 3.266 184 T HA 0.460 4.810 4.350 -0.000 0.000 0.278 184 T C 0.475 175.235 174.700 0.100 0.000 1.010 184 T CA -0.116 62.059 62.100 0.124 0.000 0.909 184 T CB -0.109 68.811 68.868 0.086 0.000 1.122 184 T HN 0.735 nan 8.240 nan 0.000 0.536 185 G N -0.026 108.839 108.800 0.108 0.000 2.601 185 G HA2 0.487 4.447 3.960 -0.000 0.000 0.291 185 G HA3 0.487 4.447 3.960 -0.000 0.000 0.291 185 G C -1.959 172.953 174.900 0.019 0.000 1.456 185 G CA -0.973 44.160 45.100 0.055 0.000 0.804 185 G HN 0.097 nan 8.290 nan 0.000 0.499 186 D N 0.173 120.570 120.400 -0.004 0.000 2.586 186 D HA 0.235 4.875 4.640 -0.000 0.000 0.234 186 D C 0.771 177.037 176.300 -0.055 0.000 1.132 186 D CA 0.420 54.394 54.000 -0.044 0.000 0.860 186 D CB 1.227 42.049 40.800 0.037 0.000 1.159 186 D HN 0.204 nan 8.370 nan 0.000 0.490 187 V N 4.157 124.021 119.914 -0.085 0.000 2.498 187 V HA 0.053 4.173 4.120 -0.000 0.000 0.279 187 V C 1.165 177.259 176.094 -0.000 0.000 1.048 187 V CA -0.307 61.927 62.300 -0.110 0.000 0.967 187 V CB 1.372 33.164 31.823 -0.052 0.000 0.988 187 V HN 0.498 nan 8.190 nan 0.000 0.473 188 M N 2.185 121.786 119.600 0.001 0.000 2.567 188 M HA 0.253 4.733 4.480 -0.000 0.000 0.261 188 M C 0.683 177.016 176.300 0.056 0.000 1.180 188 M CA 0.622 55.959 55.300 0.062 0.000 1.143 188 M CB 0.402 33.022 32.600 0.034 0.000 1.319 188 M HN 0.661 nan 8.290 nan 0.000 0.490 189 S N 0.424 116.149 115.700 0.041 0.000 2.565 189 S HA 0.766 5.236 4.470 -0.000 0.000 0.269 189 S C -1.821 172.840 174.600 0.101 0.000 1.153 189 S CA -0.820 57.418 58.200 0.062 0.000 0.835 189 S CB 1.559 64.786 63.200 0.046 0.000 1.122 189 S HN 0.238 nan 8.310 nan 0.000 0.462 190 L N 0.342 121.643 121.223 0.129 0.000 2.415 190 L HA 1.020 5.360 4.340 -0.000 0.000 0.256 190 L C -0.810 176.187 176.870 0.212 0.000 1.010 190 L CA -0.391 54.584 54.840 0.225 0.000 0.826 190 L CB 1.712 43.917 42.059 0.243 0.000 1.405 190 L HN 0.508 nan 8.230 nan 0.000 0.410 191 S N 1.203 117.093 115.700 0.315 0.000 2.566 191 S HA 0.715 5.185 4.470 -0.000 0.000 0.273 191 S C -1.099 173.778 174.600 0.462 0.000 1.157 191 S CA -0.577 57.824 58.200 0.335 0.000 0.938 191 S CB 0.882 64.287 63.200 0.341 0.000 1.087 191 S HN 0.781 nan 8.310 nan 0.000 0.474 192 L N 3.609 125.009 121.223 0.296 0.000 2.375 192 L HA 0.627 4.967 4.340 -0.000 0.000 0.271 192 L C 0.909 177.687 176.870 -0.152 0.000 1.107 192 L CA -0.628 54.308 54.840 0.160 0.000 0.806 192 L CB 1.075 43.183 42.059 0.082 0.000 1.146 192 L HN 0.810 nan 8.230 nan 0.000 0.447 193 A N 3.973 126.430 122.820 -0.605 0.000 2.386 193 A HA 0.306 4.626 4.320 -0.000 0.000 0.248 193 A C -1.641 175.680 177.584 -0.438 0.000 1.082 193 A CA -1.075 50.229 52.037 -1.222 0.000 0.789 193 A CB -0.044 18.351 19.000 -1.009 0.000 1.025 193 A HN 0.637 nan 8.150 nan 0.000 0.490 194 P HA -0.189 nan 4.420 nan 0.000 0.217 194 P C 0.526 177.782 177.300 -0.072 0.000 1.148 194 P CA 1.849 64.883 63.100 -0.109 0.000 0.834 194 P CB 0.097 31.756 31.700 -0.068 0.000 0.783 195 D N -2.411 117.936 120.400 -0.088 0.000 2.340 195 D HA -0.029 4.611 4.640 -0.000 0.000 0.217 195 D C 0.529 176.818 176.300 -0.019 0.000 1.081 195 D CA 1.063 55.042 54.000 -0.035 0.000 0.842 195 D CB -1.299 39.491 40.800 -0.017 0.000 0.934 195 D HN 0.188 nan 8.370 nan 0.000 0.511 196 T N -2.452 112.078 114.554 -0.041 0.000 6.500 196 T HA -0.367 3.983 4.350 -0.000 0.000 0.302 196 T C 1.147 175.869 174.700 0.038 0.000 1.706 196 T CA 1.478 63.579 62.100 0.002 0.000 2.745 196 T CB -2.396 66.493 68.868 0.036 0.000 2.168 196 T HN 0.459 nan 8.240 nan 0.000 1.110 197 R N 0.154 120.669 120.500 0.025 0.000 2.276 197 R HA 0.504 4.844 4.340 -0.000 0.000 0.196 197 R C 0.482 176.844 176.300 0.104 0.000 0.961 197 R CA 0.599 56.739 56.100 0.067 0.000 1.024 197 R CB 0.085 30.418 30.300 0.055 0.000 0.940 197 R HN 0.651 nan 8.270 nan 0.000 0.480 198 L N -0.395 120.878 121.223 0.083 0.000 2.479 198 L HA 0.515 4.855 4.340 -0.000 0.000 0.255 198 L C -1.131 175.869 176.870 0.217 0.000 1.026 198 L CA -1.370 53.559 54.840 0.149 0.000 0.842 198 L CB 2.078 44.225 42.059 0.148 0.000 1.444 198 L HN -0.106 nan 8.230 nan 0.000 0.409 199 F N -0.348 119.688 119.950 0.143 0.000 2.645 199 F HA 0.867 5.394 4.527 -0.000 0.000 0.310 199 F C -1.801 174.183 175.800 0.306 0.000 1.102 199 F CA -1.085 57.045 58.000 0.216 0.000 0.952 199 F CB 1.480 40.517 39.000 0.061 0.000 1.326 199 F HN 0.185 nan 8.300 nan 0.000 0.456 200 V N 2.093 122.132 119.914 0.208 0.000 2.769 200 V HA 0.861 4.981 4.120 -0.000 0.000 0.312 200 V C -1.028 175.076 176.094 0.017 0.000 1.061 200 V CA -0.003 62.175 62.300 -0.203 0.000 0.931 200 V CB 2.234 33.610 31.823 -0.745 0.000 1.010 200 V HN 1.276 nan 8.190 nan 0.000 0.433 201 S N 3.675 119.396 115.700 0.035 0.000 2.548 201 S HA 0.917 5.387 4.470 -0.000 0.000 0.286 201 S C -0.340 174.317 174.600 0.095 0.000 1.098 201 S CA -0.264 58.077 58.200 0.234 0.000 0.930 201 S CB 1.842 65.404 63.200 0.604 0.000 1.070 201 S HN 1.382 nan 8.310 nan 0.000 0.480 202 G N -0.068 108.738 108.800 0.010 0.000 2.495 202 G HA2 0.799 4.759 3.960 -0.000 0.000 0.318 202 G HA3 0.799 4.759 3.960 -0.000 0.000 0.318 202 G C -0.721 174.078 174.900 -0.169 0.000 1.257 202 G CA -0.634 44.431 45.100 -0.060 0.000 0.962 202 G HN 1.196 nan 8.290 nan 0.000 0.483 203 A N 0.429 123.107 122.820 -0.236 0.000 2.524 203 A HA 0.575 4.895 4.320 -0.000 0.000 0.286 203 A C 0.907 178.431 177.584 -0.100 0.000 1.203 203 A CA -0.364 51.515 52.037 -0.264 0.000 0.736 203 A CB 0.665 19.292 19.000 -0.621 0.000 1.322 203 A HN 0.912 nan 8.150 nan 0.000 0.424 204 C N 0.716 119.985 119.300 -0.052 0.000 2.466 204 C HA -0.020 4.440 4.460 -0.000 0.000 0.283 204 C C 1.601 176.606 174.990 0.025 0.000 1.472 204 C CA 1.177 60.197 59.018 0.002 0.000 1.765 204 C CB -1.508 26.250 27.740 0.031 0.000 1.724 204 C HN 0.870 nan 8.230 nan 0.000 0.560 205 D N 0.517 120.939 120.400 0.037 0.000 2.336 205 D HA 0.170 4.810 4.640 -0.000 0.000 0.229 205 D C 1.214 177.563 176.300 0.083 0.000 1.061 205 D CA 0.864 54.910 54.000 0.076 0.000 0.875 205 D CB -0.404 40.472 40.800 0.126 0.000 0.904 205 D HN 0.384 nan 8.370 nan 0.000 0.525 206 A N -0.672 122.187 122.820 0.066 0.000 2.887 206 A HA -0.129 4.191 4.320 -0.000 0.000 0.257 206 A C 0.626 178.287 177.584 0.128 0.000 1.372 206 A CA 0.921 53.012 52.037 0.090 0.000 0.879 206 A CB -2.373 16.690 19.000 0.105 0.000 1.082 206 A HN 0.906 nan 8.150 nan 0.000 0.703 207 S N -1.669 114.103 115.700 0.121 0.000 2.632 207 S HA 0.968 5.438 4.470 -0.000 0.000 0.289 207 S C -0.323 174.363 174.600 0.144 0.000 1.115 207 S CA 0.122 58.403 58.200 0.135 0.000 0.889 207 S CB 2.026 65.301 63.200 0.125 0.000 1.116 207 S HN 2.097 nan 8.310 nan 0.000 0.486 208 A N 1.169 124.044 122.820 0.092 0.000 2.374 208 A HA 0.860 5.179 4.320 -0.000 0.000 0.317 208 A C -0.757 176.833 177.584 0.010 0.000 1.094 208 A CA -0.878 51.181 52.037 0.036 0.000 0.765 208 A CB 1.232 20.149 19.000 -0.139 0.000 1.268 208 A HN 0.800 nan 8.150 nan 0.000 0.438 209 K N 0.533 120.848 120.400 -0.142 0.000 2.422 209 K HA 0.558 4.878 4.320 -0.000 0.000 0.251 209 K C -1.736 174.450 176.600 -0.690 0.000 0.933 209 K CA -0.739 55.243 56.287 -0.508 0.000 0.798 209 K CB 2.517 34.395 32.500 -1.037 0.000 1.238 209 K HN 0.500 nan 8.250 nan 0.000 0.428 210 L N 2.807 123.673 121.223 -0.595 0.000 2.287 210 L HA 0.508 4.848 4.340 -0.000 0.000 0.287 210 L C -1.838 174.674 176.870 -0.597 0.000 1.022 210 L CA -0.074 54.514 54.840 -0.421 0.000 0.814 210 L CB 0.432 42.489 42.059 -0.004 0.000 1.217 210 L HN 0.526 nan 8.230 nan 0.000 0.420 211 W N 3.619 124.645 121.300 -0.457 0.000 2.666 211 W HA 0.397 5.057 4.660 -0.000 0.000 0.334 211 W C -0.213 176.183 176.519 -0.205 0.000 1.051 211 W CA -0.614 56.473 57.345 -0.430 0.000 1.224 211 W CB 1.169 30.023 29.460 -1.009 0.000 1.405 211 W HN 0.445 nan 8.180 nan 0.000 0.513 212 D N 2.204 122.754 120.400 0.249 0.000 2.380 212 D HA 0.086 4.726 4.640 -0.000 0.000 0.230 212 D C 1.028 177.542 176.300 0.357 0.000 1.154 212 D CA 0.048 54.191 54.000 0.238 0.000 0.859 212 D CB 1.769 42.687 40.800 0.197 0.000 1.045 212 D HN 0.232 nan 8.370 nan 0.000 0.495 213 V N 5.521 125.630 119.914 0.325 0.000 2.278 213 V HA -0.302 3.818 4.120 -0.000 0.000 0.251 213 V C 2.484 178.794 176.094 0.361 0.000 1.062 213 V CA 1.830 64.367 62.300 0.395 0.000 1.038 213 V CB -0.364 31.621 31.823 0.271 0.000 0.646 213 V HN 0.572 nan 8.190 nan 0.000 0.447 214 R N 0.048 120.688 120.500 0.233 0.000 2.062 214 R HA -0.116 4.224 4.340 -0.000 0.000 0.226 214 R C 2.425 178.813 176.300 0.147 0.000 1.125 214 R CA 1.411 57.608 56.100 0.161 0.000 0.966 214 R CB -0.430 29.939 30.300 0.115 0.000 0.861 214 R HN 0.760 nan 8.270 nan 0.000 0.433 215 E N 0.710 121.007 120.200 0.162 0.000 2.204 215 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 215 E C 0.821 177.510 176.600 0.148 0.000 0.989 215 E CA 1.090 57.570 56.400 0.133 0.000 0.824 215 E CB -0.033 29.744 29.700 0.129 0.000 0.756 215 E HN 0.393 nan 8.360 nan 0.000 0.477 216 G N 1.148 110.109 108.800 0.268 0.000 2.147 216 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 216 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 216 G C 0.018 175.096 174.900 0.297 0.000 1.005 216 G CA 0.775 46.009 45.100 0.223 0.000 0.713 216 G HN 0.277 nan 8.290 nan 0.000 0.515 217 M N -1.053 118.793 119.600 0.410 0.000 2.619 217 M HA 0.425 4.905 4.480 -0.000 0.000 0.297 217 M C 0.368 176.920 176.300 0.421 0.000 1.229 217 M CA -0.783 54.748 55.300 0.386 0.000 0.860 217 M CB 2.366 35.079 32.600 0.188 0.000 1.741 217 M HN 0.245 nan 8.290 nan 0.000 0.462 218 C N 2.791 122.254 119.300 0.272 0.000 2.566 218 C HA 0.262 4.722 4.460 -0.000 0.000 0.393 218 C C 1.613 176.499 174.990 -0.173 0.000 1.309 218 C CA -0.218 58.666 59.018 -0.224 0.000 1.801 218 C CB -0.144 27.224 27.740 -0.621 0.000 2.493 218 C HN 0.847 nan 8.230 nan 0.000 0.575 219 R N 2.805 123.194 120.500 -0.186 0.000 2.055 219 R HA 0.122 4.462 4.340 -0.000 0.000 0.226 219 R C 0.501 176.691 176.300 -0.184 0.000 1.135 219 R CA 1.116 57.148 56.100 -0.114 0.000 0.959 219 R CB -0.285 29.989 30.300 -0.043 0.000 0.854 219 R HN 0.786 nan 8.270 nan 0.000 0.431 220 Q N -1.334 118.305 119.800 -0.268 0.000 2.511 220 Q HA 0.359 4.699 4.340 -0.000 0.000 0.289 220 Q C -1.212 174.524 176.000 -0.440 0.000 1.021 220 Q CA -0.490 55.089 55.803 -0.373 0.000 0.785 220 Q CB 2.851 31.300 28.738 -0.482 0.000 1.472 220 Q HN -0.119 nan 8.270 nan 0.000 0.411 221 T N 0.789 115.046 114.554 -0.494 0.000 2.879 221 T HA 0.673 5.023 4.350 -0.000 0.000 0.290 221 T C -1.714 172.763 174.700 -0.371 0.000 0.993 221 T CA -0.375 61.522 62.100 -0.338 0.000 0.975 221 T CB 0.325 69.028 68.868 -0.275 0.000 0.981 221 T HN 0.319 nan 8.240 nan 0.000 0.439 222 F N 3.070 122.920 119.950 -0.168 0.000 2.422 222 F HA 0.675 5.201 4.527 -0.000 0.000 0.333 222 F C 1.241 176.966 175.800 -0.125 0.000 1.095 222 F CA -0.524 57.374 58.000 -0.171 0.000 1.038 222 F CB 2.072 40.809 39.000 -0.438 0.000 1.156 222 F HN 0.612 nan 8.300 nan 0.000 0.483 223 T N -2.000 112.669 114.554 0.192 0.000 2.831 223 T HA 0.815 5.165 4.350 -0.000 0.000 0.287 223 T C 0.302 175.197 174.700 0.324 0.000 1.070 223 T CA -0.258 61.963 62.100 0.201 0.000 1.010 223 T CB 1.753 70.689 68.868 0.113 0.000 1.264 223 T HN 1.000 nan 8.240 nan 0.000 0.532 224 G N -0.632 108.307 108.800 0.233 0.000 3.211 224 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.202 224 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.202 224 G C 0.032 174.976 174.900 0.074 0.000 1.035 224 G CA -0.478 44.707 45.100 0.141 0.000 0.846 224 G HN 0.947 nan 8.290 nan 0.000 0.464 225 H N 1.241 120.417 119.070 0.177 0.000 2.690 225 H HA 0.328 4.884 4.556 -0.000 0.000 0.365 225 H C 0.655 176.029 175.328 0.077 0.000 1.142 225 H CA 0.548 56.666 56.048 0.117 0.000 1.417 225 H CB 1.222 31.064 29.762 0.132 0.000 1.446 225 H HN 0.246 nan 8.280 nan 0.000 0.599 226 E N 0.851 121.170 120.200 0.199 0.000 2.481 226 E HA 0.151 4.501 4.350 -0.000 0.000 0.198 226 E C -0.140 176.522 176.600 0.103 0.000 1.027 226 E CA 0.062 56.533 56.400 0.118 0.000 0.900 226 E CB 0.743 30.492 29.700 0.081 0.000 0.993 226 E HN 0.348 nan 8.360 nan 0.000 0.482 227 S N 0.965 116.735 115.700 0.117 0.000 2.656 227 S HA 0.201 4.671 4.470 -0.000 0.000 0.273 227 S C -1.248 173.369 174.600 0.029 0.000 1.168 227 S CA -1.169 57.069 58.200 0.064 0.000 0.817 227 S CB 1.518 64.748 63.200 0.050 0.000 1.146 227 S HN 0.116 nan 8.310 nan 0.000 0.475 228 D N 0.440 120.844 120.400 0.006 0.000 2.478 228 D HA 0.105 4.745 4.640 -0.000 0.000 0.234 228 D C -0.468 175.773 176.300 -0.098 0.000 1.154 228 D CA 0.119 54.103 54.000 -0.026 0.000 0.874 228 D CB 0.006 40.803 40.800 -0.005 0.000 1.198 228 D HN 0.424 nan 8.370 nan 0.000 0.455 229 I N 1.691 122.185 120.570 -0.125 0.000 2.301 229 I HA 0.094 4.264 4.170 -0.000 0.000 0.292 229 I C 0.606 176.659 176.117 -0.106 0.000 1.046 229 I CA -0.352 60.834 61.300 -0.191 0.000 1.282 229 I CB 0.407 38.301 38.000 -0.178 0.000 1.409 229 I HN 0.366 nan 8.210 nan 0.000 0.484 230 N N 4.126 122.764 118.700 -0.103 0.000 2.392 230 N HA 0.221 4.961 4.740 -0.000 0.000 0.177 230 N C 0.161 175.645 175.510 -0.044 0.000 1.066 230 N CA 0.001 53.015 53.050 -0.059 0.000 0.895 230 N CB 0.500 38.946 38.487 -0.068 0.000 0.988 230 N HN 0.650 nan 8.380 nan 0.000 0.457 231 A N 0.480 123.268 122.820 -0.055 0.000 2.539 231 A HA 0.776 5.096 4.320 -0.000 0.000 0.296 231 A C -1.539 176.051 177.584 0.011 0.000 1.073 231 A CA -0.471 51.555 52.037 -0.018 0.000 0.700 231 A CB 1.489 20.467 19.000 -0.036 0.000 1.296 231 A HN 0.086 nan 8.150 nan 0.000 0.405 232 I N 0.561 121.161 120.570 0.049 0.000 2.787 232 I HA 0.578 4.748 4.170 -0.000 0.000 0.294 232 I C -1.431 174.767 176.117 0.134 0.000 1.365 232 I CA -0.342 61.008 61.300 0.084 0.000 1.029 232 I CB 2.028 40.039 38.000 0.018 0.000 1.313 232 I HN 1.224 nan 8.210 nan 0.000 0.431 233 C N 3.536 122.956 119.300 0.201 0.000 2.811 233 C HA 0.555 5.015 4.460 -0.000 0.000 0.352 233 C C -0.777 174.479 174.990 0.442 0.000 1.098 233 C CA -1.033 58.164 59.018 0.299 0.000 1.295 233 C CB 0.241 28.139 27.740 0.263 0.000 1.758 233 C HN 0.653 nan 8.230 nan 0.000 0.488 234 F N 2.506 122.664 119.950 0.347 0.000 2.471 234 F HA 0.471 4.998 4.527 -0.000 0.000 0.353 234 F C 0.385 176.434 175.800 0.415 0.000 1.113 234 F CA 0.079 58.303 58.000 0.372 0.000 1.262 234 F CB 0.553 39.696 39.000 0.239 0.000 1.146 234 F HN 0.770 nan 8.300 nan 0.000 0.578 235 F N 7.019 127.193 119.950 0.373 0.000 2.399 235 F HA 0.323 4.850 4.527 -0.000 0.000 0.342 235 F C -1.578 174.266 175.800 0.073 0.000 1.106 235 F CA -2.546 55.409 58.000 -0.075 0.000 1.196 235 F CB 0.848 39.675 39.000 -0.288 0.000 1.163 235 F HN 0.349 nan 8.300 nan 0.000 0.547 236 P HA -0.277 nan 4.420 nan 0.000 0.218 236 P C 0.530 177.670 177.300 -0.266 0.000 1.150 236 P CA 2.011 64.816 63.100 -0.492 0.000 0.841 236 P CB -0.070 31.217 31.700 -0.689 0.000 0.784 237 N N -2.021 116.553 118.700 -0.211 0.000 2.353 237 N HA 0.082 4.822 4.740 -0.000 0.000 0.185 237 N C 1.229 176.841 175.510 0.170 0.000 1.098 237 N CA 0.882 53.961 53.050 0.049 0.000 0.872 237 N CB -0.955 37.621 38.487 0.147 0.000 0.970 237 N HN 0.175 nan 8.380 nan 0.000 0.467 238 G N 0.099 109.073 108.800 0.290 0.000 2.159 238 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.256 238 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.256 238 G C 0.446 175.645 174.900 0.498 0.000 0.977 238 G CA 0.356 45.691 45.100 0.391 0.000 0.652 238 G HN 0.471 nan 8.290 nan 0.000 0.531 239 N N 0.377 119.316 118.700 0.399 0.000 2.205 239 N HA 0.534 5.274 4.740 -0.000 0.000 0.201 239 N C 0.659 176.289 175.510 0.199 0.000 1.128 239 N CA 0.986 54.204 53.050 0.281 0.000 0.867 239 N CB 0.989 39.589 38.487 0.188 0.000 0.996 239 N HN 1.093 nan 8.380 nan 0.000 0.503 240 A N 0.401 123.358 122.820 0.229 0.000 2.581 240 A HA 0.770 5.090 4.320 -0.000 0.000 0.290 240 A C -1.773 175.856 177.584 0.075 0.000 1.119 240 A CA -0.711 51.327 52.037 0.000 0.000 0.670 240 A CB 1.063 19.932 19.000 -0.218 0.000 1.280 240 A HN 0.096 nan 8.150 nan 0.000 0.425 241 F N -2.442 117.452 119.950 -0.094 0.000 2.693 241 F HA 0.862 5.389 4.527 -0.000 0.000 0.309 241 F C -0.414 175.495 175.800 0.181 0.000 1.129 241 F CA -0.627 57.360 58.000 -0.021 0.000 0.948 241 F CB 1.021 39.741 39.000 -0.467 0.000 1.315 241 F HN 1.171 nan 8.300 nan 0.000 0.447 242 A N 1.048 124.165 122.820 0.495 0.000 2.337 242 A HA 0.928 5.248 4.320 -0.000 0.000 0.331 242 A C -0.557 177.219 177.584 0.319 0.000 1.137 242 A CA -0.247 51.948 52.037 0.264 0.000 0.807 242 A CB 1.222 20.168 19.000 -0.090 0.000 1.250 242 A HN 1.277 nan 8.150 nan 0.000 0.468 243 T N -1.330 113.401 114.554 0.294 0.000 2.906 243 T HA 0.779 5.129 4.350 -0.000 0.000 0.295 243 T C -0.119 174.658 174.700 0.129 0.000 1.061 243 T CA -0.179 62.080 62.100 0.265 0.000 1.000 243 T CB 1.849 70.999 68.868 0.470 0.000 1.103 243 T HN 1.442 nan 8.240 nan 0.000 0.486 244 G N -0.044 108.748 108.800 -0.014 0.000 2.566 244 G HA2 0.608 4.568 3.960 -0.000 0.000 0.311 244 G HA3 0.608 4.568 3.960 -0.000 0.000 0.311 244 G C -1.011 173.784 174.900 -0.176 0.000 1.322 244 G CA -0.651 44.398 45.100 -0.085 0.000 0.969 244 G HN 0.879 nan 8.290 nan 0.000 0.490 245 S N 0.074 115.685 115.700 -0.148 0.000 2.661 245 S HA 0.443 4.913 4.470 -0.000 0.000 0.285 245 S C -0.074 174.485 174.600 -0.068 0.000 1.138 245 S CA -0.604 57.492 58.200 -0.174 0.000 0.855 245 S CB 1.909 64.930 63.200 -0.298 0.000 1.136 245 S HN 0.348 nan 8.310 nan 0.000 0.484 246 D N 1.160 121.534 120.400 -0.043 0.000 2.363 246 D HA 0.027 4.667 4.640 -0.000 0.000 0.220 246 D C 0.891 177.209 176.300 0.031 0.000 0.994 246 D CA 0.661 54.655 54.000 -0.010 0.000 0.890 246 D CB -0.077 40.721 40.800 -0.002 0.000 0.906 246 D HN 0.687 nan 8.370 nan 0.000 0.530 247 D N -0.264 120.174 120.400 0.064 0.000 2.349 247 D HA 0.100 4.740 4.640 -0.000 0.000 0.224 247 D C 0.982 177.337 176.300 0.090 0.000 1.029 247 D CA 0.642 54.696 54.000 0.090 0.000 0.879 247 D CB -0.203 40.678 40.800 0.136 0.000 0.906 247 D HN -0.000 nan 8.370 nan 0.000 0.528 248 A N -0.894 121.977 122.820 0.085 0.000 2.952 248 A HA -0.122 4.198 4.320 -0.000 0.000 0.252 248 A C 0.710 178.376 177.584 0.136 0.000 1.323 248 A CA 1.230 53.341 52.037 0.123 0.000 0.957 248 A CB -2.716 16.366 19.000 0.136 0.000 1.130 248 A HN 0.870 nan 8.150 nan 0.000 0.799 249 T N -2.884 111.732 114.554 0.103 0.000 2.906 249 T HA 0.666 5.016 4.350 -0.000 0.000 0.295 249 T C -0.262 174.494 174.700 0.094 0.000 1.061 249 T CA -0.234 61.897 62.100 0.052 0.000 1.000 249 T CB 2.073 70.932 68.868 -0.014 0.000 1.103 249 T HN 0.991 nan 8.240 nan 0.000 0.486 250 C N 1.944 121.233 119.300 -0.019 0.000 2.391 250 C HA 0.858 5.318 4.460 -0.000 0.000 0.339 250 C C 0.306 175.328 174.990 0.053 0.000 1.205 250 C CA -0.828 58.200 59.018 0.016 0.000 1.937 250 C CB 0.770 28.401 27.740 -0.182 0.000 2.341 250 C HN 0.957 nan 8.230 nan 0.000 0.516 251 R N 1.047 121.595 120.500 0.081 0.000 2.725 251 R HA 0.677 5.017 4.340 -0.000 0.000 0.277 251 R C -1.637 174.591 176.300 -0.120 0.000 0.987 251 R CA -0.803 55.205 56.100 -0.153 0.000 0.901 251 R CB 1.826 31.835 30.300 -0.484 0.000 1.207 251 R HN 0.528 nan 8.270 nan 0.000 0.463 252 L N 2.735 123.805 121.223 -0.254 0.000 2.287 252 L HA 0.543 4.883 4.340 -0.000 0.000 0.287 252 L C -1.624 174.915 176.870 -0.552 0.000 1.022 252 L CA -0.051 54.667 54.840 -0.203 0.000 0.814 252 L CB 0.737 42.788 42.059 -0.012 0.000 1.217 252 L HN 0.444 nan 8.230 nan 0.000 0.420 253 F N 2.862 122.408 119.950 -0.673 0.000 2.495 253 F HA 0.415 4.942 4.527 -0.000 0.000 0.327 253 F C -0.011 175.352 175.800 -0.727 0.000 1.103 253 F CA -0.593 56.909 58.000 -0.830 0.000 0.949 253 F CB 1.796 39.865 39.000 -1.553 0.000 1.142 253 F HN 0.502 nan 8.300 nan 0.000 0.457 254 D N 1.937 122.234 120.400 -0.172 0.000 2.192 254 D HA 0.394 5.034 4.640 -0.000 0.000 0.246 254 D C 0.593 176.973 176.300 0.133 0.000 1.042 254 D CA -0.399 53.558 54.000 -0.072 0.000 0.847 254 D CB 1.347 42.119 40.800 -0.046 0.000 1.186 254 D HN 0.297 nan 8.370 nan 0.000 0.461 255 L N 3.217 124.542 121.223 0.170 0.000 2.056 255 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 255 L C 2.218 179.235 176.870 0.245 0.000 1.078 255 L CA 1.491 56.535 54.840 0.339 0.000 0.749 255 L CB -0.572 41.669 42.059 0.302 0.000 0.901 255 L HN 0.466 nan 8.230 nan 0.000 0.433 256 R N -0.496 120.095 120.500 0.151 0.000 2.092 256 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 256 R C 2.250 178.599 176.300 0.080 0.000 1.119 256 R CA 1.271 57.431 56.100 0.099 0.000 0.970 256 R CB -0.944 29.398 30.300 0.071 0.000 0.864 256 R HN 0.350 nan 8.270 nan 0.000 0.440 257 A N 0.229 123.102 122.820 0.089 0.000 2.016 257 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 257 A C 0.616 178.253 177.584 0.089 0.000 1.162 257 A CA 1.044 53.120 52.037 0.066 0.000 0.662 257 A CB -0.107 18.919 19.000 0.042 0.000 0.812 257 A HN 0.374 nan 8.150 nan 0.000 0.450 258 D N -1.766 118.744 120.400 0.182 0.000 3.041 258 D HA -0.169 4.471 4.640 -0.000 0.000 0.220 258 D C 0.228 176.650 176.300 0.204 0.000 1.157 258 D CA 1.596 55.664 54.000 0.113 0.000 0.876 258 D CB -1.381 39.355 40.800 -0.106 0.000 1.107 258 D HN 0.875 nan 8.370 nan 0.000 0.422 259 Q N -1.424 118.588 119.800 0.354 0.000 2.737 259 Q HA 0.409 4.749 4.340 -0.000 0.000 0.307 259 Q C -0.696 175.436 176.000 0.220 0.000 0.905 259 Q CA -1.194 54.818 55.803 0.348 0.000 0.753 259 Q CB 0.690 29.504 28.738 0.126 0.000 1.463 259 Q HN 0.250 nan 8.270 nan 0.000 0.455 260 E N 0.199 120.356 120.200 -0.072 0.000 2.374 260 E HA 0.196 4.546 4.350 -0.000 0.000 0.260 260 E C -0.398 176.004 176.600 -0.330 0.000 1.101 260 E CA -0.558 55.511 56.400 -0.552 0.000 0.907 260 E CB 0.731 29.816 29.700 -1.026 0.000 1.014 260 E HN 0.481 nan 8.360 nan 0.000 0.427 261 L N 0.594 121.603 121.223 -0.356 0.000 2.500 261 L HA 0.370 4.710 4.340 -0.000 0.000 0.219 261 L C 0.161 176.856 176.870 -0.292 0.000 1.057 261 L CA 0.600 55.288 54.840 -0.254 0.000 0.854 261 L CB -0.042 41.889 42.059 -0.213 0.000 1.078 261 L HN 0.774 nan 8.230 nan 0.000 0.480 262 M N -2.127 117.237 119.600 -0.393 0.000 2.534 262 M HA 0.476 4.956 4.480 -0.000 0.000 0.280 262 M C -1.205 174.691 176.300 -0.674 0.000 1.217 262 M CA -0.113 54.876 55.300 -0.518 0.000 0.893 262 M CB 2.036 34.297 32.600 -0.564 0.000 1.730 262 M HN -0.203 nan 8.290 nan 0.000 0.483 263 T N 2.380 116.484 114.554 -0.751 0.000 2.912 263 T HA 0.760 5.110 4.350 -0.000 0.000 0.288 263 T C -1.802 172.351 174.700 -0.910 0.000 1.030 263 T CA -0.205 61.509 62.100 -0.644 0.000 1.020 263 T CB 0.917 69.538 68.868 -0.411 0.000 1.056 263 T HN 0.440 nan 8.240 nan 0.000 0.480 264 Y N 1.517 121.504 120.300 -0.522 0.000 2.329 264 Y HA 0.591 5.141 4.550 -0.000 0.000 0.328 264 Y C 0.392 175.764 175.900 -0.879 0.000 0.992 264 Y CA -0.713 56.827 58.100 -0.934 0.000 1.151 264 Y CB 1.615 39.183 38.460 -1.488 0.000 1.150 264 Y HN 0.813 nan 8.280 nan 0.000 0.450 265 S N 0.903 116.336 115.700 -0.445 0.000 2.595 265 S HA 0.564 5.034 4.470 -0.000 0.000 0.270 265 S C -1.807 172.961 174.600 0.281 0.000 1.145 265 S CA -1.139 57.035 58.200 -0.044 0.000 0.825 265 S CB 1.690 64.883 63.200 -0.010 0.000 1.107 265 S HN 0.723 nan 8.310 nan 0.000 0.461 266 H N 0.026 119.232 119.070 0.227 0.000 2.600 266 H HA 0.343 4.899 4.556 -0.000 0.000 0.357 266 H C -0.170 175.213 175.328 0.093 0.000 1.106 266 H CA -0.690 55.456 56.048 0.164 0.000 1.193 266 H CB 1.808 31.667 29.762 0.162 0.000 1.594 266 H HN 0.925 nan 8.280 nan 0.000 0.526 267 D N 0.483 120.983 120.400 0.167 0.000 2.403 267 D HA -0.173 4.467 4.640 -0.000 0.000 0.227 267 D C 0.843 177.194 176.300 0.086 0.000 0.995 267 D CA 0.634 54.692 54.000 0.096 0.000 0.928 267 D CB 0.125 40.955 40.800 0.049 0.000 0.887 267 D HN 0.471 nan 8.370 nan 0.000 0.529 268 N N 0.567 119.333 118.700 0.111 0.000 2.214 268 N HA 0.057 4.797 4.740 -0.000 0.000 0.214 268 N C -0.345 175.213 175.510 0.080 0.000 1.132 268 N CA -0.309 52.785 53.050 0.074 0.000 0.856 268 N CB 0.045 38.557 38.487 0.042 0.000 1.020 268 N HN 0.276 nan 8.380 nan 0.000 0.509 269 I N 2.076 122.717 120.570 0.120 0.000 2.359 269 I HA 0.263 4.433 4.170 -0.000 0.000 0.284 269 I C 0.924 177.111 176.117 0.116 0.000 1.018 269 I CA -0.625 60.734 61.300 0.098 0.000 1.173 269 I CB 1.125 39.193 38.000 0.113 0.000 1.326 269 I HN 0.065 nan 8.210 nan 0.000 0.462 270 I N 2.944 123.566 120.570 0.086 0.000 4.082 270 I HA 0.197 4.367 4.170 -0.000 0.000 0.337 270 I C 0.934 177.101 176.117 0.083 0.000 1.352 270 I CA -0.351 60.997 61.300 0.079 0.000 1.097 270 I CB 0.096 38.127 38.000 0.050 0.000 1.048 270 I HN 0.491 nan 8.210 nan 0.000 0.393 271 C N 1.562 120.925 119.300 0.106 0.000 2.500 271 C HA 0.801 5.261 4.460 -0.000 0.000 0.367 271 C C 1.323 176.380 174.990 0.111 0.000 1.283 271 C CA -0.311 58.765 59.018 0.096 0.000 2.456 271 C CB 0.145 27.935 27.740 0.084 0.000 2.457 271 C HN 0.431 nan 8.230 nan 0.000 0.632 272 G N 0.562 109.381 108.800 0.032 0.000 2.569 272 G HA2 0.513 4.473 3.960 -0.000 0.000 0.249 272 G HA3 0.513 4.473 3.960 -0.000 0.000 0.249 272 G C -0.761 174.051 174.900 -0.147 0.000 1.216 272 G CA -0.706 44.373 45.100 -0.036 0.000 0.845 272 G HN 0.881 nan 8.290 nan 0.000 0.568 273 I N 0.487 120.917 120.570 -0.234 0.000 2.378 273 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 273 I C 1.457 177.421 176.117 -0.254 0.000 0.992 273 I CA -0.453 60.599 61.300 -0.413 0.000 1.154 273 I CB 2.284 40.008 38.000 -0.460 0.000 1.315 273 I HN 0.701 nan 8.210 nan 0.000 0.448 274 T N 0.082 114.490 114.554 -0.244 0.000 3.039 274 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 274 T C 0.557 175.187 174.700 -0.116 0.000 1.052 274 T CA 0.180 62.179 62.100 -0.167 0.000 1.125 274 T CB 0.127 68.879 68.868 -0.193 0.000 0.908 274 T HN 0.558 nan 8.240 nan 0.000 0.473 275 S N -0.324 115.301 115.700 -0.123 0.000 2.556 275 S HA 0.771 5.241 4.470 -0.000 0.000 0.271 275 S C -1.456 173.104 174.600 -0.067 0.000 1.135 275 S CA -0.810 57.354 58.200 -0.060 0.000 0.858 275 S CB 2.209 65.397 63.200 -0.020 0.000 1.114 275 S HN 0.353 nan 8.310 nan 0.000 0.468 276 V N 0.706 120.601 119.914 -0.031 0.000 2.932 276 V HA 0.916 5.036 4.120 -0.000 0.000 0.307 276 V C -1.202 174.873 176.094 -0.031 0.000 1.147 276 V CA 0.085 62.348 62.300 -0.062 0.000 0.951 276 V CB 2.120 33.885 31.823 -0.097 0.000 1.031 276 V HN 1.290 nan 8.190 nan 0.000 0.426 277 S N 4.359 120.008 115.700 -0.085 0.000 2.542 277 S HA 0.702 5.172 4.470 -0.000 0.000 0.276 277 S C -1.538 173.023 174.600 -0.064 0.000 1.148 277 S CA -0.416 57.780 58.200 -0.006 0.000 0.886 277 S CB 1.102 64.374 63.200 0.120 0.000 1.109 277 S HN 0.526 nan 8.310 nan 0.000 0.458 278 F N 2.711 122.740 119.950 0.132 0.000 2.378 278 F HA 0.540 5.067 4.527 -0.000 0.000 0.325 278 F C 1.369 177.218 175.800 0.081 0.000 1.097 278 F CA -0.107 57.964 58.000 0.119 0.000 1.079 278 F CB 1.416 40.508 39.000 0.152 0.000 1.240 278 F HN 0.643 nan 8.300 nan 0.000 0.519 279 S N 0.839 116.721 115.700 0.304 0.000 2.645 279 S HA 0.223 4.693 4.470 -0.000 0.000 0.266 279 S C 1.194 175.861 174.600 0.112 0.000 1.258 279 S CA -0.722 57.574 58.200 0.160 0.000 0.990 279 S CB 1.038 64.313 63.200 0.125 0.000 0.967 279 S HN 0.752 nan 8.310 nan 0.000 0.556 280 K N 0.558 120.986 120.400 0.046 0.000 2.089 280 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 280 K C 2.284 178.858 176.600 -0.043 0.000 1.048 280 K CA 1.973 58.258 56.287 -0.004 0.000 0.926 280 K CB -0.598 31.891 32.500 -0.019 0.000 0.714 280 K HN 0.794 nan 8.250 nan 0.000 0.448 281 S N -1.623 114.069 115.700 -0.013 0.000 2.470 281 S HA 0.067 4.537 4.470 -0.000 0.000 0.225 281 S C 1.377 175.950 174.600 -0.046 0.000 1.006 281 S CA 0.822 59.005 58.200 -0.029 0.000 0.934 281 S CB 0.338 63.550 63.200 0.021 0.000 0.778 281 S HN 0.563 nan 8.310 nan 0.000 0.517 282 G N 1.275 110.093 108.800 0.029 0.000 2.159 282 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.227 282 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.227 282 G C 0.804 175.905 174.900 0.335 0.000 0.986 282 G CA 0.406 45.589 45.100 0.137 0.000 0.651 282 G HN 0.552 nan 8.290 nan 0.000 0.523 283 R N 0.118 120.752 120.500 0.224 0.000 2.075 283 R HA 0.271 4.611 4.340 -0.000 0.000 0.232 283 R C 1.223 177.656 176.300 0.222 0.000 1.126 283 R CA 1.265 57.485 56.100 0.200 0.000 0.963 283 R CB -0.284 30.093 30.300 0.129 0.000 0.858 283 R HN 0.473 nan 8.270 nan 0.000 0.435 284 L N 1.130 122.486 121.223 0.221 0.000 2.322 284 L HA 0.413 4.752 4.340 -0.000 0.000 0.279 284 L C -0.902 176.098 176.870 0.216 0.000 1.036 284 L CA -1.227 53.720 54.840 0.179 0.000 0.807 284 L CB 1.688 43.811 42.059 0.107 0.000 1.226 284 L HN 0.016 nan 8.230 nan 0.000 0.433 285 L N 4.386 125.658 121.223 0.082 0.000 2.353 285 L HA 0.499 4.839 4.340 -0.000 0.000 0.270 285 L C -0.993 175.863 176.870 -0.023 0.000 1.003 285 L CA -0.211 54.541 54.840 -0.147 0.000 0.862 285 L CB 1.073 42.886 42.059 -0.410 0.000 1.221 285 L HN 0.349 nan 8.230 nan 0.000 0.430 286 L N 4.868 126.073 121.223 -0.030 0.000 2.312 286 L HA 0.864 5.204 4.340 -0.000 0.000 0.281 286 L C 0.247 177.139 176.870 0.037 0.000 1.070 286 L CA 0.072 54.926 54.840 0.023 0.000 0.805 286 L CB 1.460 43.524 42.059 0.009 0.000 1.174 286 L HN 0.752 nan 8.230 nan 0.000 0.434 287 A N 1.635 124.534 122.820 0.132 0.000 2.422 287 A HA 0.814 5.134 4.320 -0.000 0.000 0.302 287 A C -0.198 177.471 177.584 0.141 0.000 1.041 287 A CA -0.298 51.797 52.037 0.096 0.000 0.708 287 A CB 1.336 20.403 19.000 0.111 0.000 1.257 287 A HN 0.715 nan 8.150 nan 0.000 0.414 288 G N 0.290 109.079 108.800 -0.018 0.000 2.400 288 G HA2 0.568 4.528 3.960 -0.000 0.000 0.301 288 G HA3 0.568 4.528 3.960 -0.000 0.000 0.301 288 G C -1.104 173.728 174.900 -0.114 0.000 1.154 288 G CA -0.141 44.981 45.100 0.037 0.000 0.852 288 G HN 0.487 nan 8.290 nan 0.000 0.511 289 Y N -0.500 119.785 120.300 -0.026 0.000 2.598 289 Y HA 0.309 4.859 4.550 -0.000 0.000 0.340 289 Y C 0.855 176.721 175.900 -0.057 0.000 1.038 289 Y CA -1.261 56.820 58.100 -0.031 0.000 1.100 289 Y CB 2.065 40.520 38.460 -0.009 0.000 1.281 289 Y HN 0.452 nan 8.280 nan 0.000 0.488 290 D N 0.183 120.615 120.400 0.053 0.000 2.378 290 D HA -0.095 4.545 4.640 -0.000 0.000 0.227 290 D C 0.811 177.139 176.300 0.046 0.000 1.012 290 D CA 0.899 54.882 54.000 -0.028 0.000 0.905 290 D CB -0.112 40.642 40.800 -0.075 0.000 0.895 290 D HN 0.626 nan 8.370 nan 0.000 0.532 291 D N -0.667 119.765 120.400 0.053 0.000 2.325 291 D HA -0.124 4.516 4.640 -0.000 0.000 0.225 291 D C 0.358 176.593 176.300 -0.109 0.000 1.096 291 D CA -0.277 53.622 54.000 -0.168 0.000 0.844 291 D CB -0.216 40.503 40.800 -0.136 0.000 0.925 291 D HN -0.058 nan 8.370 nan 0.000 0.513 292 F N -1.066 118.892 119.950 0.012 0.000 2.411 292 F HA -0.215 4.312 4.527 -0.000 0.000 0.393 292 F C -0.090 175.759 175.800 0.082 0.000 0.576 292 F CA -0.388 57.639 58.000 0.046 0.000 1.609 292 F CB -2.632 36.411 39.000 0.071 0.000 2.186 292 F HN 0.135 nan 8.300 nan 0.000 0.274 293 N N -0.916 117.918 118.700 0.222 0.000 2.402 293 N HA 0.620 5.360 4.740 -0.000 0.000 0.294 293 N C -1.033 174.553 175.510 0.126 0.000 1.203 293 N CA -0.342 52.774 53.050 0.110 0.000 0.838 293 N CB 2.790 41.258 38.487 -0.031 0.000 1.306 293 N HN 0.221 nan 8.380 nan 0.000 0.510 294 C N 1.275 120.589 119.300 0.023 0.000 2.345 294 C HA 0.476 4.936 4.460 -0.000 0.000 0.323 294 C C -0.829 174.102 174.990 -0.099 0.000 1.276 294 C CA -0.753 58.291 59.018 0.043 0.000 1.543 294 C CB -1.012 26.691 27.740 -0.063 0.000 2.211 294 C HN 0.741 nan 8.230 nan 0.000 0.493 295 N N 2.715 121.392 118.700 -0.038 0.000 2.421 295 N HA 0.523 5.263 4.740 -0.000 0.000 0.285 295 N C -0.670 174.659 175.510 -0.302 0.000 1.027 295 N CA -0.499 52.352 53.050 -0.331 0.000 0.918 295 N CB 1.982 40.103 38.487 -0.609 0.000 1.152 295 N HN 0.696 nan 8.380 nan 0.000 0.485 296 V N 0.943 120.625 119.914 -0.386 0.000 2.350 296 V HA 0.527 4.647 4.120 -0.000 0.000 0.276 296 V C -1.033 174.871 176.094 -0.316 0.000 1.028 296 V CA -0.700 61.458 62.300 -0.237 0.000 0.860 296 V CB -0.238 31.495 31.823 -0.150 0.000 0.990 296 V HN 0.600 nan 8.190 nan 0.000 0.453 297 W N 3.024 124.264 121.300 -0.099 0.000 2.381 297 W HA 0.485 5.145 4.660 -0.000 0.000 0.329 297 W C 0.354 176.844 176.519 -0.048 0.000 1.157 297 W CA -0.322 56.968 57.345 -0.092 0.000 1.240 297 W CB 0.974 30.293 29.460 -0.236 0.000 1.199 297 W HN 0.624 nan 8.180 nan 0.000 0.579 298 D N 1.902 122.477 120.400 0.291 0.000 2.339 298 D HA 0.208 4.848 4.640 -0.000 0.000 0.241 298 D C 0.987 177.460 176.300 0.288 0.000 1.183 298 D CA 0.136 54.269 54.000 0.222 0.000 0.859 298 D CB 1.606 42.519 40.800 0.189 0.000 1.067 298 D HN 0.492 nan 8.370 nan 0.000 0.484 299 A N 4.732 127.691 122.820 0.231 0.000 1.940 299 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 299 A C 2.256 180.022 177.584 0.302 0.000 1.176 299 A CA 1.024 53.220 52.037 0.265 0.000 0.631 299 A CB -0.328 18.852 19.000 0.300 0.000 0.814 299 A HN 0.726 nan 8.150 nan 0.000 0.446 300 L N -1.137 120.209 121.223 0.205 0.000 2.095 300 L HA -0.092 4.248 4.340 -0.000 0.000 0.204 300 L C 2.174 179.118 176.870 0.124 0.000 1.080 300 L CA 1.171 56.093 54.840 0.136 0.000 0.759 300 L CB -0.357 41.763 42.059 0.101 0.000 0.914 300 L HN 0.256 nan 8.230 nan 0.000 0.439 301 K N 0.187 120.679 120.400 0.153 0.000 2.356 301 K HA 0.236 4.556 4.320 -0.000 0.000 0.195 301 K C 1.077 177.773 176.600 0.160 0.000 1.037 301 K CA 0.752 57.116 56.287 0.128 0.000 1.014 301 K CB 0.329 32.900 32.500 0.119 0.000 0.815 301 K HN 0.173 nan 8.250 nan 0.000 0.507 302 A N 2.058 125.048 122.820 0.283 0.000 2.925 302 A HA -0.162 4.158 4.320 -0.000 0.000 0.265 302 A C -0.592 177.263 177.584 0.451 0.000 1.419 302 A CA 1.063 53.299 52.037 0.331 0.000 0.807 302 A CB -1.787 17.177 19.000 -0.061 0.000 1.043 302 A HN 0.311 nan 8.150 nan 0.000 0.600 303 D N -1.042 119.642 120.400 0.473 0.000 2.350 303 D HA 0.462 5.102 4.640 -0.000 0.000 0.238 303 D C 0.344 176.843 176.300 0.332 0.000 0.989 303 D CA -0.584 53.666 54.000 0.417 0.000 0.921 303 D CB 1.013 41.939 40.800 0.210 0.000 1.297 303 D HN 0.447 nan 8.370 nan 0.000 0.490 304 R N 0.849 121.351 120.500 0.004 0.000 2.220 304 R HA 0.394 4.734 4.340 -0.000 0.000 0.340 304 R C 0.358 176.529 176.300 -0.215 0.000 1.076 304 R CA -0.207 55.600 56.100 -0.488 0.000 0.920 304 R CB 0.442 30.258 30.300 -0.808 0.000 1.062 304 R HN 0.458 nan 8.270 nan 0.000 0.469 305 A N 3.386 126.107 122.820 -0.164 0.000 2.123 305 A HA 0.252 4.572 4.320 -0.000 0.000 0.214 305 A C 0.748 178.259 177.584 -0.122 0.000 1.152 305 A CA 0.953 52.937 52.037 -0.089 0.000 0.728 305 A CB 0.305 19.288 19.000 -0.029 0.000 0.814 305 A HN 0.797 nan 8.150 nan 0.000 0.464 306 G N -2.593 106.087 108.800 -0.199 0.000 2.506 306 G HA2 0.487 4.447 3.960 -0.000 0.000 0.292 306 G HA3 0.487 4.447 3.960 -0.000 0.000 0.292 306 G C -1.847 172.896 174.900 -0.263 0.000 1.425 306 G CA -0.091 44.896 45.100 -0.187 0.000 0.788 306 G HN 0.469 nan 8.290 nan 0.000 0.490 307 V N 0.167 119.939 119.914 -0.236 0.000 2.808 307 V HA 0.509 4.629 4.120 -0.000 0.000 0.308 307 V C -0.528 175.384 176.094 -0.303 0.000 1.099 307 V CA -0.624 61.516 62.300 -0.268 0.000 0.920 307 V CB 1.918 33.611 31.823 -0.218 0.000 1.014 307 V HN 0.681 nan 8.190 nan 0.000 0.425 308 L N 4.050 125.025 121.223 -0.414 0.000 2.272 308 L HA 0.783 5.123 4.340 -0.000 0.000 0.284 308 L C 0.245 176.871 176.870 -0.406 0.000 1.045 308 L CA -0.378 54.001 54.840 -0.769 0.000 0.842 308 L CB 1.268 42.584 42.059 -1.239 0.000 1.224 308 L HN 0.744 nan 8.230 nan 0.000 0.430 309 A N 2.073 124.803 122.820 -0.151 0.000 2.285 309 A HA 0.746 5.066 4.320 -0.000 0.000 0.310 309 A C 0.662 178.393 177.584 0.245 0.000 1.266 309 A CA -0.018 52.057 52.037 0.064 0.000 0.832 309 A CB 0.991 20.012 19.000 0.035 0.000 1.163 309 A HN 0.847 nan 8.150 nan 0.000 0.499 310 G N 0.855 109.808 108.800 0.255 0.000 3.462 310 G HA2 0.158 4.118 3.960 -0.000 0.000 0.168 310 G HA3 0.158 4.118 3.960 -0.000 0.000 0.168 310 G C 0.010 174.920 174.900 0.017 0.000 1.220 310 G CA -0.195 44.992 45.100 0.146 0.000 0.862 310 G HN 0.652 nan 8.290 nan 0.000 0.812 311 H N 0.833 120.043 119.070 0.233 0.000 2.502 311 H HA 0.335 4.891 4.556 -0.000 0.000 0.327 311 H C -0.458 174.909 175.328 0.065 0.000 1.099 311 H CA -0.154 55.988 56.048 0.157 0.000 1.323 311 H CB 2.244 32.087 29.762 0.136 0.000 1.450 311 H HN 0.030 nan 8.280 nan 0.000 0.502 312 D N 1.269 121.742 120.400 0.120 0.000 2.370 312 D HA 0.036 4.676 4.640 -0.000 0.000 0.230 312 D C -0.195 175.732 176.300 -0.622 0.000 1.143 312 D CA 0.198 54.163 54.000 -0.058 0.000 0.834 312 D CB 0.241 41.079 40.800 0.063 0.000 0.944 312 D HN 0.379 nan 8.370 nan 0.000 0.504 313 N N -0.262 117.883 118.700 -0.926 0.000 3.046 313 N HA 0.107 4.847 4.740 -0.000 0.000 0.243 313 N C -1.278 173.759 175.510 -0.788 0.000 1.452 313 N CA -0.677 51.544 53.050 -1.381 0.000 0.882 313 N CB 1.405 39.624 38.487 -0.446 0.000 1.425 313 N HN -0.068 nan 8.380 nan 0.000 0.517 314 R N 0.890 121.131 120.500 -0.432 0.000 2.478 314 R HA -0.004 4.336 4.340 -0.000 0.000 0.281 314 R C -0.724 175.371 176.300 -0.341 0.000 0.939 314 R CA 0.305 56.252 56.100 -0.254 0.000 1.120 314 R CB 0.069 29.887 30.300 -0.804 0.000 0.885 314 R HN 0.234 nan 8.270 nan 0.000 0.415 315 V N 5.121 124.925 119.914 -0.183 0.000 2.432 315 V HA 0.021 4.141 4.120 -0.000 0.000 0.271 315 V C 1.157 177.096 176.094 -0.259 0.000 1.046 315 V CA 0.597 62.792 62.300 -0.175 0.000 0.945 315 V CB 1.398 33.222 31.823 0.002 0.000 0.992 315 V HN 1.034 nan 8.190 nan 0.000 0.471 316 S N 2.610 118.149 115.700 -0.269 0.000 2.497 316 S HA 0.128 4.598 4.470 -0.000 0.000 0.218 316 S C 0.527 175.065 174.600 -0.103 0.000 1.023 316 S CA 0.197 58.249 58.200 -0.246 0.000 0.913 316 S CB 0.137 63.193 63.200 -0.240 0.000 0.800 316 S HN 0.876 nan 8.310 nan 0.000 0.505 317 C N 0.581 119.850 119.300 -0.052 0.000 3.239 317 C HA 0.940 5.400 4.460 -0.000 0.000 0.317 317 C C -1.428 173.593 174.990 0.052 0.000 1.310 317 C CA -1.337 57.691 59.018 0.015 0.000 1.371 317 C CB 0.701 28.468 27.740 0.046 0.000 1.714 317 C HN 0.719 nan 8.230 nan 0.000 0.473 318 L N -0.402 120.878 121.223 0.094 0.000 2.671 318 L HA 1.105 5.444 4.340 -0.000 0.000 0.259 318 L C -0.453 176.541 176.870 0.207 0.000 1.021 318 L CA -0.209 54.719 54.840 0.146 0.000 0.871 318 L CB 1.298 43.432 42.059 0.126 0.000 1.472 318 L HN 1.684 nan 8.230 nan 0.000 0.410 319 G N -0.094 108.890 108.800 0.307 0.000 2.732 319 G HA2 0.618 4.578 3.960 -0.000 0.000 0.296 319 G HA3 0.618 4.578 3.960 -0.000 0.000 0.296 319 G C -2.039 173.184 174.900 0.539 0.000 1.448 319 G CA -0.635 44.726 45.100 0.435 0.000 0.911 319 G HN 0.624 nan 8.290 nan 0.000 0.528 320 V N 1.251 121.366 119.914 0.334 0.000 2.581 320 V HA 0.647 4.767 4.120 -0.000 0.000 0.303 320 V C 1.021 177.027 176.094 -0.148 0.000 1.041 320 V CA -0.395 61.979 62.300 0.123 0.000 0.907 320 V CB 1.674 33.556 31.823 0.099 0.000 0.994 320 V HN 1.140 nan 8.190 nan 0.000 0.442 321 T N -0.033 114.194 114.554 -0.545 0.000 2.795 321 T HA 0.059 4.409 4.350 -0.000 0.000 0.314 321 T C 0.701 175.220 174.700 -0.303 0.000 1.069 321 T CA -0.266 61.394 62.100 -0.733 0.000 1.071 321 T CB 0.526 68.882 68.868 -0.853 0.000 0.988 321 T HN 0.616 nan 8.240 nan 0.000 0.543 322 D N 0.687 120.945 120.400 -0.237 0.000 2.178 322 D HA -0.058 4.582 4.640 -0.000 0.000 0.202 322 D C 1.683 177.919 176.300 -0.108 0.000 0.974 322 D CA 1.259 55.187 54.000 -0.119 0.000 0.841 322 D CB -0.282 40.464 40.800 -0.090 0.000 0.953 322 D HN 0.866 nan 8.370 nan 0.000 0.478 323 D N -0.897 119.420 120.400 -0.138 0.000 2.349 323 D HA 0.061 4.701 4.640 -0.000 0.000 0.224 323 D C 1.523 177.771 176.300 -0.087 0.000 1.029 323 D CA 0.791 54.733 54.000 -0.096 0.000 0.879 323 D CB -0.482 40.268 40.800 -0.084 0.000 0.906 323 D HN 0.160 nan 8.370 nan 0.000 0.528 324 G N 0.214 108.950 108.800 -0.106 0.000 2.166 324 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.260 324 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.260 324 G C 0.813 175.675 174.900 -0.064 0.000 0.986 324 G CA 0.774 45.832 45.100 -0.070 0.000 0.683 324 G HN 0.396 nan 8.290 nan 0.000 0.527 325 M N -0.063 119.479 119.600 -0.097 0.000 2.514 325 M HA 0.611 5.091 4.480 -0.000 0.000 0.258 325 M C 1.134 177.400 176.300 -0.057 0.000 1.119 325 M CA 1.775 57.033 55.300 -0.070 0.000 1.111 325 M CB 0.280 32.837 32.600 -0.071 0.000 1.390 325 M HN 1.003 nan 8.290 nan 0.000 0.475 326 A N -1.302 121.458 122.820 -0.099 0.000 2.606 326 A HA 0.714 5.034 4.320 -0.000 0.000 0.293 326 A C -1.695 175.935 177.584 0.077 0.000 1.082 326 A CA -0.771 51.268 52.037 0.003 0.000 0.685 326 A CB 1.371 20.379 19.000 0.014 0.000 1.284 326 A HN -0.057 nan 8.150 nan 0.000 0.408 327 V N 0.546 120.632 119.914 0.287 0.000 2.588 327 V HA 0.810 4.930 4.120 -0.000 0.000 0.304 327 V C -0.093 176.364 176.094 0.606 0.000 1.042 327 V CA 0.148 62.687 62.300 0.398 0.000 0.877 327 V CB 1.440 33.406 31.823 0.238 0.000 0.996 327 V HN 1.971 nan 8.190 nan 0.000 0.425 328 A N 4.302 127.517 122.820 0.658 0.000 2.330 328 A HA 0.889 5.209 4.320 -0.000 0.000 0.327 328 A C -0.018 177.768 177.584 0.338 0.000 1.155 328 A CA -0.177 52.126 52.037 0.443 0.000 0.803 328 A CB 1.382 20.422 19.000 0.067 0.000 1.208 328 A HN 1.186 nan 8.150 nan 0.000 0.477 329 T N 0.001 114.789 114.554 0.390 0.000 2.807 329 T HA 0.710 5.060 4.350 -0.000 0.000 0.279 329 T C 0.120 174.955 174.700 0.224 0.000 0.993 329 T CA -0.116 62.191 62.100 0.346 0.000 0.970 329 T CB 1.615 70.831 68.868 0.581 0.000 0.950 329 T HN 1.125 nan 8.240 nan 0.000 0.441 330 G N 0.645 109.476 108.800 0.050 0.000 2.388 330 G HA2 0.602 4.562 3.960 -0.000 0.000 0.330 330 G HA3 0.602 4.562 3.960 -0.000 0.000 0.330 330 G C -0.914 173.863 174.900 -0.205 0.000 1.142 330 G CA -0.732 44.349 45.100 -0.033 0.000 0.908 330 G HN 0.931 nan 8.290 nan 0.000 0.473 331 S N 0.129 115.668 115.700 -0.267 0.000 2.579 331 S HA 0.385 4.855 4.470 -0.000 0.000 0.272 331 S C -0.237 174.327 174.600 -0.059 0.000 1.141 331 S CA -0.683 57.322 58.200 -0.325 0.000 0.843 331 S CB 0.822 63.544 63.200 -0.796 0.000 1.122 331 S HN 0.504 nan 8.310 nan 0.000 0.468 332 W N 2.092 123.214 121.300 -0.297 0.000 2.632 332 W HA 0.058 4.718 4.660 -0.000 0.000 0.248 332 W C 1.480 177.847 176.519 -0.253 0.000 1.259 332 W CA 0.850 58.042 57.345 -0.255 0.000 1.288 332 W CB -0.642 28.678 29.460 -0.232 0.000 1.136 332 W HN 0.849 nan 8.180 nan 0.000 0.640 333 D N -1.810 118.539 120.400 -0.085 0.000 2.336 333 D HA -0.020 4.620 4.640 -0.000 0.000 0.229 333 D C 0.911 176.855 176.300 -0.594 0.000 1.061 333 D CA 0.910 54.782 54.000 -0.213 0.000 0.875 333 D CB -0.131 40.638 40.800 -0.052 0.000 0.904 333 D HN -0.031 nan 8.370 nan 0.000 0.525 334 S N -2.280 113.153 115.700 -0.444 0.000 2.319 334 S HA -0.168 4.302 4.470 -0.000 0.000 0.253 334 S C -0.031 174.342 174.600 -0.378 0.000 1.235 334 S CA 0.577 58.490 58.200 -0.479 0.000 1.388 334 S CB -1.786 61.017 63.200 -0.662 0.000 1.723 334 S HN 0.363 nan 8.310 nan 0.000 0.611 335 F N 0.956 120.972 119.950 0.111 0.000 2.541 335 F HA 0.830 5.357 4.527 -0.000 0.000 0.331 335 F C 0.324 176.182 175.800 0.097 0.000 1.057 335 F CA -1.184 56.877 58.000 0.102 0.000 0.975 335 F CB 0.685 39.755 39.000 0.116 0.000 1.246 335 F HN 0.015 nan 8.300 nan 0.000 0.484 336 L N 1.360 122.707 121.223 0.208 0.000 2.381 336 L HA 0.579 4.919 4.340 -0.000 0.000 0.268 336 L C -0.817 176.057 176.870 0.007 0.000 0.997 336 L CA -0.752 54.122 54.840 0.057 0.000 0.818 336 L CB 2.368 44.293 42.059 -0.222 0.000 1.310 336 L HN 0.595 nan 8.230 nan 0.000 0.416 337 K N 3.062 123.508 120.400 0.077 0.000 2.469 337 K HA 0.646 4.966 4.320 -0.000 0.000 0.254 337 K C -1.576 174.972 176.600 -0.088 0.000 0.939 337 K CA -0.827 55.367 56.287 -0.155 0.000 0.812 337 K CB 2.990 35.277 32.500 -0.356 0.000 1.301 337 K HN 0.241 nan 8.250 nan 0.000 0.433 338 I N 1.533 121.977 120.570 -0.211 0.000 2.441 338 I HA 0.430 4.600 4.170 -0.000 0.000 0.295 338 I C -1.239 174.819 176.117 -0.098 0.000 0.994 338 I CA -0.252 61.085 61.300 0.061 0.000 1.144 338 I CB 0.897 38.994 38.000 0.163 0.000 1.314 338 I HN 0.449 nan 8.210 nan 0.000 0.445 339 W N 5.533 126.892 121.300 0.100 0.000 2.950 339 W HA 0.687 5.347 4.660 -0.000 0.000 0.340 339 W C -0.373 176.171 176.519 0.042 0.000 1.139 339 W CA -0.458 56.917 57.345 0.049 0.000 1.188 339 W CB 1.224 30.709 29.460 0.042 0.000 1.426 339 W HN 0.601 nan 8.180 nan 0.000 0.531 340 N N 0.000 118.857 118.700 0.262 0.000 1.763 340 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 340 N CA 0.000 53.135 53.050 0.142 0.000 0.885 340 N CB 0.000 38.535 38.487 0.080 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667