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 3mzv_1_A DATA FIRST_RESID 9 DATA SEQUENCE KPHDRLAQAL AEDMAAVNAL IRERMSSEHA PRIPEVTAHL IEAGGKRLRP DATA SEQUENCE MLTLAAARLV GYGGPFHVHL AATVEFIHTA TLLHDDVXXX XXXRRGRPTA DATA SEQUENCE NLLWDNKSSV LVGDYLFARS FQLMTDTGNM RVMEILANAS AVIAEGEVLQ DATA SEQUENCE LTAAQNLATT EDIYLRVIRG KTAALFSAAT EVGGIIGGAP EDQVQALFDY DATA SEQUENCE GDALGIAFQI VDDLLDYXXX XXXXXXXTGD DFRERKLTMP VIKAVALADE DATA SEQUENCE AERAFWKRVI EKGDQQDGDL EHAMALMTKH GTLEATRLAA IGWTDTARKA DATA SEQUENCE LAKLPDHPLR QMLDDLADYV VERVR 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.352 176.600 -0.414 0.000 0.988 9 K CA 0.000 56.090 56.287 -0.328 0.000 0.838 9 K CB 0.000 32.216 32.500 -0.473 0.000 1.064 10 P HA -0.158 nan 4.420 nan 0.000 0.217 10 P C 0.694 177.887 177.300 -0.178 0.000 1.151 10 P CA 1.323 64.296 63.100 -0.212 0.000 0.828 10 P CB -0.019 31.610 31.700 -0.117 0.000 0.788 11 H N -1.865 117.084 119.070 -0.202 0.000 2.457 11 H HA -0.028 4.528 4.556 -0.001 0.000 0.294 11 H C 1.337 176.630 175.328 -0.058 0.000 1.064 11 H CA 1.216 57.211 56.048 -0.087 0.000 1.330 11 H CB -1.131 28.588 29.762 -0.070 0.000 1.395 11 H HN 0.102 nan 8.280 nan 0.000 0.541 12 D N 1.161 121.260 120.400 -0.502 0.000 2.123 12 D HA -0.064 4.575 4.640 -0.001 0.000 0.200 12 D C 2.128 178.347 176.300 -0.136 0.000 0.976 12 D CA 0.752 54.591 54.000 -0.268 0.000 0.831 12 D CB -0.089 40.523 40.800 -0.314 0.000 0.974 12 D HN 0.444 nan 8.370 nan 0.000 0.469 13 R N 0.484 120.902 120.500 -0.136 0.000 2.096 13 R HA -0.018 4.321 4.340 -0.001 0.000 0.235 13 R C 2.636 178.919 176.300 -0.028 0.000 1.127 13 R CA 0.434 56.493 56.100 -0.068 0.000 0.968 13 R CB -0.345 29.919 30.300 -0.060 0.000 0.861 13 R HN 0.186 nan 8.270 nan 0.000 0.440 14 L N 0.234 121.447 121.223 -0.016 0.000 2.012 14 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 14 L C 2.682 179.567 176.870 0.025 0.000 1.073 14 L CA 1.507 56.361 54.840 0.025 0.000 0.748 14 L CB -0.576 41.517 42.059 0.055 0.000 0.891 14 L HN 0.260 nan 8.230 nan 0.000 0.431 15 A N -0.735 122.094 122.820 0.015 0.000 1.933 15 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 15 A C 2.166 179.753 177.584 0.006 0.000 1.175 15 A CA 1.608 53.654 52.037 0.016 0.000 0.628 15 A CB -0.425 18.586 19.000 0.019 0.000 0.814 15 A HN 0.501 nan 8.150 nan 0.000 0.444 16 Q N -0.607 119.190 119.800 -0.006 0.000 2.046 16 Q HA -0.016 4.323 4.340 -0.001 0.000 0.200 16 Q C 2.399 178.403 176.000 0.006 0.000 0.975 16 Q CA 1.396 57.196 55.803 -0.005 0.000 0.836 16 Q CB -0.397 28.331 28.738 -0.016 0.000 0.896 16 Q HN 0.658 nan 8.270 nan 0.000 0.428 17 A N 0.645 123.473 122.820 0.013 0.000 1.972 17 A HA -0.106 4.214 4.320 -0.001 0.000 0.219 17 A C 1.664 179.273 177.584 0.041 0.000 1.169 17 A CA 1.081 53.136 52.037 0.030 0.000 0.635 17 A CB -0.310 18.716 19.000 0.044 0.000 0.810 17 A HN 0.308 nan 8.150 nan 0.000 0.446 18 L N -0.957 120.289 121.223 0.038 0.000 2.741 18 L HA 0.251 4.591 4.340 -0.001 0.000 0.237 18 L C 2.266 179.149 176.870 0.023 0.000 1.178 18 L CA 0.201 55.067 54.840 0.043 0.000 0.973 18 L CB -0.081 42.008 42.059 0.050 0.000 1.255 18 L HN 0.344 nan 8.230 nan 0.000 0.498 19 A N 0.569 123.398 122.820 0.014 0.000 1.883 19 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 19 A C 2.267 179.849 177.584 -0.004 0.000 1.186 19 A CA 2.028 54.067 52.037 0.002 0.000 0.624 19 A CB -0.298 18.702 19.000 0.000 0.000 0.822 19 A HN 0.518 nan 8.150 nan 0.000 0.444 20 E N -0.453 119.748 120.200 0.002 0.000 2.058 20 E HA -0.267 4.082 4.350 -0.001 0.000 0.194 20 E C 1.405 177.995 176.600 -0.016 0.000 0.997 20 E CA 1.566 57.964 56.400 -0.004 0.000 0.801 20 E CB -0.182 29.521 29.700 0.004 0.000 0.746 20 E HN 0.534 nan 8.360 nan 0.000 0.450 21 D N -0.189 120.208 120.400 -0.006 0.000 2.144 21 D HA -0.146 4.493 4.640 -0.001 0.000 0.199 21 D C 1.894 178.153 176.300 -0.069 0.000 0.984 21 D CA 0.899 54.874 54.000 -0.042 0.000 0.834 21 D CB -0.084 40.712 40.800 -0.007 0.000 0.955 21 D HN 0.249 nan 8.370 nan 0.000 0.465 22 M N 0.264 119.839 119.600 -0.043 0.000 2.229 22 M HA 0.007 4.486 4.480 -0.001 0.000 0.264 22 M C 2.205 178.470 176.300 -0.057 0.000 1.063 22 M CA 0.485 55.755 55.300 -0.051 0.000 1.114 22 M CB -0.795 31.786 32.600 -0.030 0.000 1.387 22 M HN -0.051 nan 8.290 nan 0.000 0.420 23 A N 0.407 123.199 122.820 -0.046 0.000 1.902 23 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 23 A C 2.415 179.962 177.584 -0.061 0.000 1.181 23 A CA 2.091 54.101 52.037 -0.045 0.000 0.623 23 A CB -0.804 18.176 19.000 -0.032 0.000 0.818 23 A HN 0.468 nan 8.150 nan 0.000 0.443 24 A N -0.712 122.064 122.820 -0.074 0.000 1.930 24 A HA 0.069 4.388 4.320 -0.001 0.000 0.217 24 A C 2.215 179.724 177.584 -0.125 0.000 1.175 24 A CA 1.577 53.557 52.037 -0.096 0.000 0.627 24 A CB -0.846 18.089 19.000 -0.108 0.000 0.815 24 A HN 0.356 nan 8.150 nan 0.000 0.443 25 V N 1.157 120.992 119.914 -0.132 0.000 2.287 25 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 25 V C 2.326 178.333 176.094 -0.146 0.000 1.053 25 V CA 2.226 64.435 62.300 -0.151 0.000 1.027 25 V CB -0.987 30.753 31.823 -0.139 0.000 0.646 25 V HN 0.556 nan 8.190 nan 0.000 0.447 26 N N 0.615 119.248 118.700 -0.112 0.000 2.104 26 N HA -0.149 4.590 4.740 -0.001 0.000 0.190 26 N C 1.851 177.314 175.510 -0.078 0.000 1.024 26 N CA 1.788 54.780 53.050 -0.096 0.000 0.853 26 N CB -0.589 37.858 38.487 -0.065 0.000 1.008 26 N HN 0.510 nan 8.380 nan 0.000 0.424 27 A N 0.990 123.769 122.820 -0.068 0.000 1.930 27 A HA -0.010 4.310 4.320 -0.001 0.000 0.217 27 A C 2.402 179.961 177.584 -0.041 0.000 1.175 27 A CA 0.765 52.774 52.037 -0.047 0.000 0.627 27 A CB -0.629 18.344 19.000 -0.045 0.000 0.815 27 A HN 0.204 nan 8.150 nan 0.000 0.443 28 L N -0.593 120.586 121.223 -0.073 0.000 2.056 28 L HA -0.168 4.171 4.340 -0.001 0.000 0.207 28 L C 2.491 179.370 176.870 0.015 0.000 1.078 28 L CA 1.208 56.017 54.840 -0.052 0.000 0.749 28 L CB -0.466 41.518 42.059 -0.124 0.000 0.901 28 L HN 0.392 nan 8.230 nan 0.000 0.433 29 I N -0.479 120.039 120.570 -0.088 0.000 2.163 29 I HA -0.363 3.806 4.170 -0.001 0.000 0.243 29 I C 2.836 179.018 176.117 0.108 0.000 1.085 29 I CA 1.351 62.581 61.300 -0.117 0.000 1.347 29 I CB -0.384 37.404 38.000 -0.353 0.000 1.044 29 I HN 0.265 nan 8.210 nan 0.000 0.408 30 R N 0.991 121.513 120.500 0.036 0.000 2.091 30 R HA -0.262 4.077 4.340 -0.001 0.000 0.238 30 R C 2.256 178.605 176.300 0.081 0.000 1.136 30 R CA 2.136 58.270 56.100 0.057 0.000 0.959 30 R CB -0.255 30.057 30.300 0.020 0.000 0.856 30 R HN 0.426 nan 8.270 nan 0.000 0.437 31 E N -0.345 119.899 120.200 0.073 0.000 2.072 31 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 31 E C 1.688 178.345 176.600 0.095 0.000 0.985 31 E CA 0.962 57.403 56.400 0.068 0.000 0.801 31 E CB 0.179 29.908 29.700 0.049 0.000 0.750 31 E HN 0.183 nan 8.360 nan 0.000 0.452 32 R N 0.200 120.790 120.500 0.151 0.000 2.210 32 R HA 0.034 4.373 4.340 -0.001 0.000 0.203 32 R C 2.267 178.607 176.300 0.067 0.000 1.010 32 R CA 0.935 57.095 56.100 0.099 0.000 1.008 32 R CB -0.578 29.798 30.300 0.126 0.000 0.923 32 R HN 0.479 nan 8.270 nan 0.000 0.469 33 M N -0.872 118.857 119.600 0.215 0.000 2.619 33 M HA 0.163 4.643 4.480 -0.001 0.000 0.251 33 M C 0.183 176.605 176.300 0.204 0.000 1.106 33 M CA 0.600 56.032 55.300 0.221 0.000 1.086 33 M CB 0.154 32.922 32.600 0.280 0.000 1.465 33 M HN -0.285 nan 8.290 nan 0.000 0.506 34 S N 1.546 117.333 115.700 0.145 0.000 2.579 34 S HA 0.250 4.719 4.470 -0.001 0.000 0.275 34 S C -0.061 174.596 174.600 0.094 0.000 1.345 34 S CA -0.278 57.972 58.200 0.083 0.000 1.031 34 S CB 0.850 64.084 63.200 0.057 0.000 0.892 34 S HN 0.540 nan 8.310 nan 0.000 0.529 35 S N 0.770 116.463 115.700 -0.011 0.000 2.689 35 S HA 0.501 4.971 4.470 -0.001 0.000 0.274 35 S C 0.576 175.120 174.600 -0.094 0.000 1.176 35 S CA -0.028 58.139 58.200 -0.054 0.000 1.014 35 S CB 0.978 64.034 63.200 -0.240 0.000 1.071 35 S HN 0.769 nan 8.310 nan 0.000 0.478 36 E N 2.719 122.854 120.200 -0.108 0.000 2.110 36 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 36 E C 1.149 177.491 176.600 -0.430 0.000 0.988 36 E CA 1.677 57.908 56.400 -0.282 0.000 0.804 36 E CB -0.591 28.894 29.700 -0.358 0.000 0.745 36 E HN 0.871 nan 8.360 nan 0.000 0.458 37 H N -1.963 117.081 119.070 -0.044 0.000 2.755 37 H HA 0.623 5.179 4.556 -0.001 0.000 0.273 37 H C 0.026 175.307 175.328 -0.077 0.000 1.055 37 H CA 0.615 56.634 56.048 -0.048 0.000 1.191 37 H CB 1.230 30.972 29.762 -0.033 0.000 1.536 37 H HN 0.441 nan 8.280 nan 0.000 0.529 38 A N 1.999 124.790 122.820 -0.049 0.000 2.763 38 A HA 0.392 4.712 4.320 -0.001 0.000 0.325 38 A C -1.956 175.532 177.584 -0.160 0.000 1.209 38 A CA -1.265 50.702 52.037 -0.116 0.000 0.764 38 A CB 0.830 19.723 19.000 -0.178 0.000 1.120 38 A HN -0.102 nan 8.150 nan 0.000 0.463 39 P HA -0.215 nan 4.420 nan 0.000 0.218 39 P C 1.604 178.818 177.300 -0.143 0.000 1.148 39 P CA 0.888 63.925 63.100 -0.106 0.000 0.822 39 P CB 0.077 31.742 31.700 -0.059 0.000 0.784 40 R N 0.070 120.468 120.500 -0.170 0.000 2.153 40 R HA -0.199 4.141 4.340 -0.001 0.000 0.252 40 R C 2.064 178.140 176.300 -0.374 0.000 1.158 40 R CA 1.602 57.531 56.100 -0.285 0.000 0.975 40 R CB -0.845 29.255 30.300 -0.333 0.000 0.871 40 R HN 0.172 nan 8.270 nan 0.000 0.450 41 I N 1.014 121.382 120.570 -0.337 0.000 2.090 41 I HA -0.200 3.970 4.170 -0.001 0.000 0.236 41 I C -0.683 175.300 176.117 -0.223 0.000 1.064 41 I CA 1.191 62.279 61.300 -0.353 0.000 1.324 41 I CB -1.191 36.477 38.000 -0.554 0.000 1.044 41 I HN 0.238 nan 8.210 nan 0.000 0.399 42 P HA -0.198 nan 4.420 nan 0.000 0.218 42 P C 1.390 178.657 177.300 -0.055 0.000 1.149 42 P CA 1.598 64.665 63.100 -0.055 0.000 0.817 42 P CB -0.118 31.567 31.700 -0.025 0.000 0.785 43 E N 0.307 120.453 120.200 -0.090 0.000 2.021 43 E HA -0.168 4.182 4.350 -0.001 0.000 0.200 43 E C 1.989 178.519 176.600 -0.116 0.000 1.015 43 E CA 1.861 58.224 56.400 -0.063 0.000 0.824 43 E CB -0.501 29.164 29.700 -0.059 0.000 0.762 43 E HN -0.086 nan 8.360 nan 0.000 0.454 44 V N 0.786 120.503 119.914 -0.330 0.000 2.380 44 V HA -0.282 3.837 4.120 -0.001 0.000 0.251 44 V C 2.429 178.443 176.094 -0.132 0.000 1.063 44 V CA 2.276 64.325 62.300 -0.419 0.000 1.055 44 V CB -0.797 30.611 31.823 -0.690 0.000 0.657 44 V HN 0.415 nan 8.190 nan 0.000 0.455 45 T N -0.048 114.454 114.554 -0.087 0.000 2.857 45 T HA -0.023 4.327 4.350 -0.001 0.000 0.266 45 T C 2.083 176.813 174.700 0.049 0.000 1.048 45 T CA 1.240 63.340 62.100 -0.001 0.000 1.139 45 T CB -0.342 68.552 68.868 0.044 0.000 0.874 45 T HN 0.568 nan 8.240 nan 0.000 0.455 46 A N 1.758 124.614 122.820 0.060 0.000 1.849 46 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 46 A C 1.945 179.613 177.584 0.140 0.000 1.202 46 A CA 1.915 54.005 52.037 0.089 0.000 0.629 46 A CB -1.329 17.728 19.000 0.095 0.000 0.834 46 A HN 0.624 nan 8.150 nan 0.000 0.447 47 H N -1.490 117.607 119.070 0.044 0.000 2.266 47 H HA -0.245 4.311 4.556 -0.001 0.000 0.286 47 H C 2.115 177.461 175.328 0.031 0.000 1.102 47 H CA 2.063 58.145 56.048 0.058 0.000 1.182 47 H CB -0.226 29.605 29.762 0.115 0.000 1.345 47 H HN 0.366 nan 8.280 nan 0.000 0.485 48 L N 0.432 121.751 121.223 0.161 0.000 2.093 48 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 48 L C 2.319 179.200 176.870 0.019 0.000 1.085 48 L CA 1.235 56.116 54.840 0.070 0.000 0.755 48 L CB -0.139 41.941 42.059 0.034 0.000 0.904 48 L HN 0.250 nan 8.230 nan 0.000 0.435 49 I N -1.084 119.495 120.570 0.015 0.000 3.226 49 I HA -0.042 4.127 4.170 -0.001 0.000 0.277 49 I C 2.494 178.606 176.117 -0.009 0.000 1.243 49 I CA 0.764 62.057 61.300 -0.011 0.000 1.459 49 I CB -0.444 37.535 38.000 -0.035 0.000 1.093 49 I HN 0.304 nan 8.210 nan 0.000 0.453 50 E N 1.099 121.301 120.200 0.004 0.000 2.371 50 E HA 0.238 4.587 4.350 -0.001 0.000 0.194 50 E C 1.869 178.452 176.600 -0.028 0.000 1.012 50 E CA 1.016 57.411 56.400 -0.008 0.000 0.860 50 E CB -0.122 29.580 29.700 0.003 0.000 0.811 50 E HN 0.547 nan 8.360 nan 0.000 0.502 51 A N -0.608 122.193 122.820 -0.032 0.000 2.508 51 A HA 0.611 4.930 4.320 -0.001 0.000 0.250 51 A C 1.254 178.824 177.584 -0.024 0.000 1.208 51 A CA 0.663 52.672 52.037 -0.045 0.000 0.960 51 A CB 0.693 19.642 19.000 -0.085 0.000 1.099 51 A HN 0.737 nan 8.150 nan 0.000 0.542 52 G N -1.158 107.634 108.800 -0.014 0.000 2.701 52 G HA2 0.641 4.600 3.960 -0.001 0.000 0.300 52 G HA3 0.641 4.600 3.960 -0.001 0.000 0.300 52 G C -0.110 174.787 174.900 -0.004 0.000 1.410 52 G CA -0.097 44.999 45.100 -0.007 0.000 1.014 52 G HN 1.571 nan 8.290 nan 0.000 0.509 53 G N 0.516 109.312 108.800 -0.007 0.000 2.784 53 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.686 53 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.686 53 G C 0.273 175.157 174.900 -0.027 0.000 1.156 53 G CA -0.275 44.815 45.100 -0.016 0.000 0.757 53 G HN 0.824 nan 8.290 nan 0.000 0.642 54 K N 1.099 121.466 120.400 -0.057 0.000 2.486 54 K HA 0.075 4.395 4.320 -0.001 0.000 0.194 54 K C 1.441 178.035 176.600 -0.011 0.000 1.033 54 K CA 0.533 56.791 56.287 -0.049 0.000 1.004 54 K CB -0.090 32.307 32.500 -0.171 0.000 0.798 54 K HN 0.621 nan 8.250 nan 0.000 0.495 55 R N 0.003 120.483 120.500 -0.034 0.000 3.525 55 R HA -0.215 4.125 4.340 -0.001 0.000 0.276 55 R C 0.583 176.866 176.300 -0.029 0.000 1.116 55 R CA 0.474 56.550 56.100 -0.041 0.000 0.745 55 R CB -2.857 27.427 30.300 -0.027 0.000 1.185 55 R HN 0.309 nan 8.270 nan 0.000 0.454 56 L N -0.035 121.174 121.223 -0.024 0.000 2.083 56 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 56 L C 2.656 179.544 176.870 0.030 0.000 1.083 56 L CA 1.910 56.787 54.840 0.061 0.000 0.752 56 L CB -0.305 41.847 42.059 0.156 0.000 0.899 56 L HN 0.316 nan 8.230 nan 0.000 0.433 57 R N -0.012 120.403 120.500 -0.142 0.000 2.070 57 R HA -0.133 4.206 4.340 -0.001 0.000 0.233 57 R C -0.344 175.899 176.300 -0.095 0.000 1.137 57 R CA 1.582 57.544 56.100 -0.230 0.000 0.945 57 R CB -1.524 28.478 30.300 -0.497 0.000 0.845 57 R HN 0.373 nan 8.270 nan 0.000 0.430 58 P HA -0.134 nan 4.420 nan 0.000 0.219 58 P C 1.163 178.464 177.300 0.001 0.000 1.150 58 P CA 1.501 64.574 63.100 -0.045 0.000 0.814 58 P CB -0.054 31.601 31.700 -0.075 0.000 0.787 59 M N -1.089 118.521 119.600 0.017 0.000 2.175 59 M HA -0.087 4.392 4.480 -0.001 0.000 0.264 59 M C 2.288 178.641 176.300 0.088 0.000 1.063 59 M CA 1.528 56.859 55.300 0.053 0.000 1.119 59 M CB -0.778 31.861 32.600 0.065 0.000 1.377 59 M HN -0.094 nan 8.290 nan 0.000 0.415 60 L N -0.667 120.623 121.223 0.111 0.000 2.083 60 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 60 L C 2.459 179.402 176.870 0.121 0.000 1.083 60 L CA 1.223 56.154 54.840 0.152 0.000 0.752 60 L CB -0.843 41.353 42.059 0.229 0.000 0.899 60 L HN 0.302 nan 8.230 nan 0.000 0.433 61 T N 0.218 114.831 114.554 0.099 0.000 2.708 61 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 61 T C 1.953 176.739 174.700 0.144 0.000 1.037 61 T CA 1.202 63.366 62.100 0.107 0.000 1.146 61 T CB -0.216 68.705 68.868 0.088 0.000 0.865 61 T HN 0.181 nan 8.240 nan 0.000 0.435 62 L N 0.793 122.101 121.223 0.142 0.000 2.017 62 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 62 L C 3.074 180.055 176.870 0.185 0.000 1.073 62 L CA 1.321 56.299 54.840 0.230 0.000 0.745 62 L CB -0.722 41.423 42.059 0.142 0.000 0.894 62 L HN 0.230 nan 8.230 nan 0.000 0.432 63 A N 0.004 122.889 122.820 0.108 0.000 1.933 63 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 63 A C 2.536 180.123 177.584 0.005 0.000 1.175 63 A CA 1.652 53.720 52.037 0.052 0.000 0.628 63 A CB -0.663 18.367 19.000 0.050 0.000 0.814 63 A HN 0.398 nan 8.150 nan 0.000 0.444 64 A N -0.060 122.780 122.820 0.033 0.000 1.877 64 A HA 0.168 4.487 4.320 -0.001 0.000 0.216 64 A C 2.518 180.099 177.584 -0.005 0.000 1.186 64 A CA 2.085 54.126 52.037 0.006 0.000 0.620 64 A CB -1.046 17.982 19.000 0.046 0.000 0.822 64 A HN 1.032 nan 8.150 nan 0.000 0.443 65 A N -0.298 122.545 122.820 0.038 0.000 1.902 65 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 65 A C 2.272 179.843 177.584 -0.020 0.000 1.181 65 A CA 1.498 53.548 52.037 0.021 0.000 0.623 65 A CB -0.472 18.586 19.000 0.097 0.000 0.818 65 A HN 0.519 nan 8.150 nan 0.000 0.443 66 R N -1.205 119.259 120.500 -0.060 0.000 2.092 66 R HA -0.071 4.269 4.340 -0.001 0.000 0.231 66 R C 2.067 178.181 176.300 -0.311 0.000 1.119 66 R CA 1.267 57.282 56.100 -0.141 0.000 0.970 66 R CB -0.581 29.669 30.300 -0.083 0.000 0.864 66 R HN 0.502 nan 8.270 nan 0.000 0.440 67 L N 1.318 122.347 121.223 -0.324 0.000 2.083 67 L HA -0.110 4.230 4.340 -0.001 0.000 0.209 67 L C 1.869 178.603 176.870 -0.226 0.000 1.083 67 L CA 1.580 56.168 54.840 -0.420 0.000 0.752 67 L CB -0.202 41.721 42.059 -0.227 0.000 0.899 67 L HN 0.046 nan 8.230 nan 0.000 0.433 68 V N -2.601 117.243 119.914 -0.117 0.000 3.577 68 V HA 0.523 4.643 4.120 -0.001 0.000 0.294 68 V C 1.362 177.447 176.094 -0.015 0.000 1.317 68 V CA 0.310 62.582 62.300 -0.047 0.000 1.169 68 V CB -0.856 30.952 31.823 -0.025 0.000 1.011 68 V HN 0.621 nan 8.190 nan 0.000 0.426 69 G N -0.591 108.187 108.800 -0.036 0.000 2.141 69 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.231 69 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.231 69 G C -0.208 174.714 174.900 0.036 0.000 0.984 69 G CA 0.221 45.323 45.100 0.004 0.000 0.660 69 G HN 0.839 nan 8.290 nan 0.000 0.525 70 Y N 1.424 121.650 120.300 -0.124 0.000 2.335 70 Y HA 0.493 5.042 4.550 -0.001 0.000 0.331 70 Y C 1.342 177.117 175.900 -0.207 0.000 1.094 70 Y CA 0.242 58.253 58.100 -0.148 0.000 1.253 70 Y CB 1.438 39.791 38.460 -0.179 0.000 1.203 70 Y HN 0.113 nan 8.280 nan 0.000 0.508 71 G N 2.749 111.195 108.800 -0.591 0.000 3.088 71 G HA2 0.434 4.393 3.960 -0.001 0.000 0.217 71 G HA3 0.434 4.393 3.960 -0.001 0.000 0.217 71 G C 0.391 174.940 174.900 -0.584 0.000 1.159 71 G CA 0.316 45.132 45.100 -0.473 0.000 0.760 71 G HN 1.307 nan 8.290 nan 0.000 0.550 72 G N 0.081 108.172 108.800 -1.182 0.000 2.525 72 G HA2 0.022 3.981 3.960 -0.001 0.000 0.685 72 G HA3 0.022 3.981 3.960 -0.001 0.000 0.685 72 G C -1.807 172.760 174.900 -0.555 0.000 1.290 72 G CA -0.100 44.679 45.100 -0.535 0.000 0.915 72 G HN 0.071 nan 8.290 nan 0.000 0.548 73 P HA 0.270 nan 4.420 nan 0.000 0.259 73 P C 1.238 178.630 177.300 0.153 0.000 1.233 73 P CA 0.438 63.464 63.100 -0.123 0.000 0.827 73 P CB 0.149 31.617 31.700 -0.388 0.000 1.154 74 F N 1.054 121.336 119.950 0.554 0.000 2.748 74 F HA -0.037 4.490 4.527 -0.001 0.000 0.299 74 F C 2.615 178.653 175.800 0.397 0.000 1.154 74 F CA 0.478 58.687 58.000 0.348 0.000 1.446 74 F CB -1.089 37.970 39.000 0.097 0.000 1.112 74 F HN 0.100 nan 8.300 nan 0.000 0.584 75 H N -1.342 117.999 119.070 0.451 0.000 2.456 75 H HA -0.053 4.502 4.556 -0.001 0.000 0.296 75 H C 2.048 177.510 175.328 0.224 0.000 1.079 75 H CA 1.518 57.734 56.048 0.281 0.000 1.322 75 H CB -1.192 28.741 29.762 0.285 0.000 1.388 75 H HN 0.219 nan 8.280 nan 0.000 0.538 76 V N 1.791 121.575 119.914 -0.217 0.000 2.379 76 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 76 V C 2.367 178.444 176.094 -0.028 0.000 1.044 76 V CA 2.062 64.228 62.300 -0.224 0.000 1.036 76 V CB -0.708 30.948 31.823 -0.278 0.000 0.664 76 V HN 0.433 nan 8.190 nan 0.000 0.453 77 H N 0.078 119.191 119.070 0.072 0.000 2.319 77 H HA -0.107 4.449 4.556 -0.001 0.000 0.299 77 H C 2.144 177.543 175.328 0.119 0.000 1.092 77 H CA 1.779 57.908 56.048 0.136 0.000 1.302 77 H CB -0.553 29.358 29.762 0.250 0.000 1.373 77 H HN 0.272 nan 8.280 nan 0.000 0.497 78 L N -0.216 121.166 121.223 0.266 0.000 2.093 78 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 78 L C 2.720 179.654 176.870 0.107 0.000 1.085 78 L CA 0.872 55.817 54.840 0.175 0.000 0.755 78 L CB -0.585 41.570 42.059 0.159 0.000 0.904 78 L HN 0.347 nan 8.230 nan 0.000 0.435 79 A N 0.266 123.126 122.820 0.066 0.000 1.908 79 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 79 A C 2.555 180.111 177.584 -0.046 0.000 1.181 79 A CA 1.853 53.892 52.037 0.004 0.000 0.627 79 A CB -0.719 18.263 19.000 -0.030 0.000 0.818 79 A HN 0.399 nan 8.150 nan 0.000 0.445 80 A N -1.069 121.711 122.820 -0.066 0.000 1.902 80 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 80 A C 2.304 179.842 177.584 -0.078 0.000 1.181 80 A CA 2.297 54.231 52.037 -0.172 0.000 0.623 80 A CB -1.299 17.602 19.000 -0.165 0.000 0.818 80 A HN 0.440 nan 8.150 nan 0.000 0.443 81 T N -0.233 114.395 114.554 0.123 0.000 2.684 81 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 81 T C 1.884 176.691 174.700 0.179 0.000 1.036 81 T CA 1.647 63.895 62.100 0.247 0.000 1.148 81 T CB -0.540 68.473 68.868 0.241 0.000 0.863 81 T HN 0.148 nan 8.240 nan 0.000 0.436 82 V N 1.256 121.227 119.914 0.096 0.000 2.282 82 V HA -0.229 3.891 4.120 -0.001 0.000 0.249 82 V C 2.537 178.638 176.094 0.012 0.000 1.057 82 V CA 2.107 64.437 62.300 0.050 0.000 1.032 82 V CB -0.573 31.252 31.823 0.003 0.000 0.645 82 V HN 0.545 nan 8.190 nan 0.000 0.447 83 E N -0.693 119.472 120.200 -0.059 0.000 2.077 83 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 83 E C 2.088 178.652 176.600 -0.060 0.000 0.989 83 E CA 1.463 57.805 56.400 -0.097 0.000 0.800 83 E CB -0.144 29.430 29.700 -0.210 0.000 0.746 83 E HN 0.547 nan 8.360 nan 0.000 0.452 84 F N 0.726 120.641 119.950 -0.057 0.000 2.134 84 F HA -0.155 4.372 4.527 -0.001 0.000 0.299 84 F C 2.143 177.815 175.800 -0.212 0.000 1.097 84 F CA 0.984 58.907 58.000 -0.128 0.000 1.264 84 F CB -0.369 38.563 39.000 -0.113 0.000 1.001 84 F HN 0.093 nan 8.300 nan 0.000 0.479 85 I N -1.048 119.577 120.570 0.091 0.000 2.226 85 I HA -0.334 3.835 4.170 -0.001 0.000 0.245 85 I C 2.517 178.600 176.117 -0.057 0.000 1.100 85 I CA 1.646 62.958 61.300 0.020 0.000 1.374 85 I CB -0.523 37.603 38.000 0.209 0.000 1.057 85 I HN 0.153 nan 8.210 nan 0.000 0.413 86 H N 0.964 119.972 119.070 -0.103 0.000 2.321 86 H HA -0.149 4.406 4.556 -0.001 0.000 0.300 86 H C 2.220 177.450 175.328 -0.163 0.000 1.087 86 H CA 2.358 58.327 56.048 -0.132 0.000 1.319 86 H CB -0.369 29.299 29.762 -0.156 0.000 1.379 86 H HN 0.115 nan 8.280 nan 0.000 0.501 87 T N 0.476 114.879 114.554 -0.253 0.000 2.684 87 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 87 T C 2.252 176.720 174.700 -0.387 0.000 1.036 87 T CA 1.538 63.458 62.100 -0.301 0.000 1.148 87 T CB -0.806 67.981 68.868 -0.134 0.000 0.863 87 T HN 0.549 nan 8.240 nan 0.000 0.436 88 A N 1.890 124.374 122.820 -0.560 0.000 1.908 88 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 88 A C 2.659 179.749 177.584 -0.822 0.000 1.181 88 A CA 2.439 53.888 52.037 -0.979 0.000 0.627 88 A CB -1.388 16.380 19.000 -2.053 0.000 0.818 88 A HN 0.653 nan 8.150 nan 0.000 0.445 89 T N -1.357 112.879 114.554 -0.530 0.000 2.788 89 T HA -0.077 4.272 4.350 -0.001 0.000 0.268 89 T C 1.835 176.460 174.700 -0.126 0.000 1.044 89 T CA 1.402 63.417 62.100 -0.142 0.000 1.139 89 T CB -0.621 68.266 68.868 0.031 0.000 0.867 89 T HN 0.310 nan 8.240 nan 0.000 0.454 90 L N 0.268 121.342 121.223 -0.248 0.000 2.017 90 L HA 0.000 4.340 4.340 -0.001 0.000 0.208 90 L C 2.864 179.683 176.870 -0.086 0.000 1.073 90 L CA 1.289 56.016 54.840 -0.189 0.000 0.745 90 L CB -0.697 41.188 42.059 -0.289 0.000 0.894 90 L HN 0.253 nan 8.230 nan 0.000 0.432 91 L N -1.085 120.073 121.223 -0.108 0.000 2.042 91 L HA -0.264 4.075 4.340 -0.001 0.000 0.210 91 L C 2.568 179.532 176.870 0.157 0.000 1.076 91 L CA 1.453 56.292 54.840 -0.001 0.000 0.749 91 L CB -0.720 41.314 42.059 -0.042 0.000 0.893 91 L HN 0.340 nan 8.230 nan 0.000 0.432 92 H N -1.539 117.515 119.070 -0.026 0.000 2.389 92 H HA -0.174 4.382 4.556 -0.001 0.000 0.299 92 H C 1.739 177.082 175.328 0.025 0.000 1.081 92 H CA 0.861 56.926 56.048 0.029 0.000 1.345 92 H CB 0.197 30.021 29.762 0.103 0.000 1.393 92 H HN 0.307 nan 8.280 nan 0.000 0.520 93 D N 0.561 121.044 120.400 0.138 0.000 2.178 93 D HA -0.131 4.509 4.640 -0.001 0.000 0.201 93 D C 1.470 177.802 176.300 0.052 0.000 0.980 93 D CA 0.980 55.025 54.000 0.075 0.000 0.842 93 D CB -0.166 40.661 40.800 0.045 0.000 0.948 93 D HN 0.257 nan 8.370 nan 0.000 0.472 94 D N -0.361 120.070 120.400 0.051 0.000 2.317 94 D HA -0.043 4.596 4.640 -0.001 0.000 0.211 94 D C 1.137 177.460 176.300 0.039 0.000 0.966 94 D CA 0.207 54.232 54.000 0.041 0.000 0.876 94 D CB 0.058 40.883 40.800 0.042 0.000 0.927 94 D HN 0.235 nan 8.370 nan 0.000 0.519 103 R N 1.751 122.257 120.500 0.009 0.000 3.322 103 R HA -0.174 4.165 4.340 -0.001 0.000 0.253 103 R C 0.834 177.135 176.300 0.003 0.000 0.987 103 R CA 2.126 58.229 56.100 0.005 0.000 0.666 103 R CB -2.943 27.358 30.300 0.001 0.000 1.072 103 R HN 2.132 nan 8.270 nan 0.000 0.447 104 G N -3.436 105.367 108.800 0.006 0.000 2.356 104 G HA2 0.299 4.259 3.960 -0.001 0.000 0.296 104 G HA3 0.299 4.259 3.960 -0.001 0.000 0.296 104 G C 0.365 175.266 174.900 0.001 0.000 1.022 104 G CA 1.738 46.841 45.100 0.004 0.000 0.961 104 G HN 2.629 nan 8.290 nan 0.000 0.510 105 R N -0.802 119.702 120.500 0.006 0.000 2.739 105 R HA 0.881 5.221 4.340 -0.001 0.000 0.271 105 R C -2.916 173.399 176.300 0.025 0.000 1.010 105 R CA -0.974 55.131 56.100 0.007 0.000 0.897 105 R CB 0.268 30.564 30.300 -0.005 0.000 1.236 105 R HN 0.192 nan 8.270 nan 0.000 0.466 106 P HA 0.077 nan 4.420 nan 0.000 0.262 106 P C 0.225 177.570 177.300 0.076 0.000 1.182 106 P CA 0.390 63.510 63.100 0.034 0.000 0.761 106 P CB 0.513 32.220 31.700 0.011 0.000 0.795 107 T N -0.412 114.184 114.554 0.071 0.000 2.813 107 T HA 0.328 4.677 4.350 -0.001 0.000 0.297 107 T C 1.495 176.293 174.700 0.163 0.000 1.036 107 T CA -0.114 62.049 62.100 0.104 0.000 1.044 107 T CB 0.702 69.615 68.868 0.075 0.000 0.993 107 T HN 0.340 nan 8.240 nan 0.000 0.535 108 A N 1.940 124.900 122.820 0.234 0.000 1.972 108 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 108 A C 2.349 180.153 177.584 0.366 0.000 1.169 108 A CA 1.473 53.764 52.037 0.424 0.000 0.635 108 A CB -0.997 18.155 19.000 0.254 0.000 0.810 108 A HN 0.978 nan 8.150 nan 0.000 0.446 109 N N 0.189 119.003 118.700 0.190 0.000 2.309 109 N HA -0.091 4.649 4.740 -0.001 0.000 0.182 109 N C 1.646 177.222 175.510 0.109 0.000 1.018 109 N CA 1.834 54.967 53.050 0.139 0.000 0.876 109 N CB -0.745 37.791 38.487 0.082 0.000 0.972 109 N HN 0.461 nan 8.380 nan 0.000 0.434 110 L N 0.053 121.323 121.223 0.079 0.000 2.162 110 L HA 0.206 4.545 4.340 -0.001 0.000 0.205 110 L C 2.564 179.412 176.870 -0.037 0.000 1.086 110 L CA 0.895 55.748 54.840 0.021 0.000 0.778 110 L CB -1.617 40.446 42.059 0.007 0.000 0.928 110 L HN 0.142 nan 8.230 nan 0.000 0.446 111 L N -1.806 119.371 121.223 -0.078 0.000 2.072 111 L HA 0.025 4.365 4.340 -0.001 0.000 0.205 111 L C 2.068 178.600 176.870 -0.563 0.000 1.079 111 L CA 1.645 56.248 54.840 -0.395 0.000 0.752 111 L CB -0.481 41.183 42.059 -0.658 0.000 0.906 111 L HN 0.611 nan 8.230 nan 0.000 0.436 112 W N -0.718 120.561 121.300 -0.036 0.000 4.205 112 W HA 0.414 5.073 4.660 -0.001 0.000 0.247 112 W C 0.402 176.906 176.519 -0.025 0.000 2.863 112 W CA 0.467 57.790 57.345 -0.035 0.000 1.798 112 W CB -0.847 28.586 29.460 -0.046 0.000 1.887 112 W HN -0.029 nan 8.180 nan 0.000 0.442 113 D N -0.903 119.657 120.400 0.267 0.000 2.671 113 D HA 0.153 4.793 4.640 -0.001 0.000 0.273 113 D C 0.013 176.372 176.300 0.098 0.000 1.264 113 D CA -0.279 53.799 54.000 0.129 0.000 0.788 113 D CB 0.305 41.160 40.800 0.093 0.000 1.324 113 D HN 0.107 nan 8.370 nan 0.000 0.424 114 N N -0.589 118.144 118.700 0.056 0.000 2.091 114 N HA -0.246 4.494 4.740 -0.001 0.000 0.193 114 N C 1.908 177.427 175.510 0.015 0.000 1.021 114 N CA 1.893 54.960 53.050 0.029 0.000 0.862 114 N CB -0.152 38.339 38.487 0.008 0.000 1.018 114 N HN 0.531 nan 8.380 nan 0.000 0.429 115 K N 0.430 120.841 120.400 0.019 0.000 2.052 115 K HA -0.213 4.107 4.320 -0.001 0.000 0.215 115 K C 2.415 179.012 176.600 -0.005 0.000 1.053 115 K CA 1.984 58.274 56.287 0.006 0.000 0.934 115 K CB -0.438 32.071 32.500 0.016 0.000 0.717 115 K HN 0.269 nan 8.250 nan 0.000 0.450 116 S N 1.021 116.725 115.700 0.007 0.000 2.357 116 S HA -0.101 4.368 4.470 -0.001 0.000 0.221 116 S C 2.228 176.797 174.600 -0.051 0.000 1.031 116 S CA 1.341 59.503 58.200 -0.064 0.000 0.982 116 S CB -0.385 62.765 63.200 -0.083 0.000 0.853 116 S HN 0.196 nan 8.310 nan 0.000 0.458 117 S N 1.768 117.479 115.700 0.019 0.000 2.365 117 S HA -0.104 4.365 4.470 -0.001 0.000 0.225 117 S C 1.984 176.648 174.600 0.106 0.000 1.039 117 S CA 1.582 59.814 58.200 0.052 0.000 1.033 117 S CB -0.870 62.376 63.200 0.077 0.000 0.887 117 S HN 0.441 nan 8.310 nan 0.000 0.447 118 V N 1.846 121.784 119.914 0.040 0.000 2.270 118 V HA -0.125 3.994 4.120 -0.001 0.000 0.245 118 V C 2.196 178.387 176.094 0.163 0.000 1.043 118 V CA 1.577 63.878 62.300 0.000 0.000 1.014 118 V CB -0.699 31.047 31.823 -0.129 0.000 0.645 118 V HN 0.400 nan 8.190 nan 0.000 0.447 119 L N -0.599 120.658 121.223 0.056 0.000 2.109 119 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 119 L C 2.432 179.323 176.870 0.034 0.000 1.086 119 L CA 0.782 55.648 54.840 0.043 0.000 0.760 119 L CB -0.536 41.512 42.059 -0.018 0.000 0.910 119 L HN 0.190 nan 8.230 nan 0.000 0.437 120 V N 0.260 120.155 119.914 -0.031 0.000 2.307 120 V HA -0.191 3.929 4.120 -0.001 0.000 0.245 120 V C 2.673 178.747 176.094 -0.033 0.000 1.045 120 V CA 1.975 64.233 62.300 -0.070 0.000 1.024 120 V CB -1.325 30.396 31.823 -0.171 0.000 0.651 120 V HN 0.554 nan 8.190 nan 0.000 0.449 121 G N -0.141 108.639 108.800 -0.034 0.000 2.469 121 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.219 121 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.219 121 G C 1.250 176.053 174.900 -0.161 0.000 1.150 121 G CA 1.222 46.160 45.100 -0.271 0.000 0.763 121 G HN 0.498 nan 8.290 nan 0.000 0.561 122 D N -0.734 119.766 120.400 0.168 0.000 2.117 122 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 122 D C 1.954 178.308 176.300 0.089 0.000 0.987 122 D CA 0.730 54.860 54.000 0.217 0.000 0.829 122 D CB -0.361 40.557 40.800 0.198 0.000 0.961 122 D HN 0.377 nan 8.370 nan 0.000 0.460 123 Y N 1.327 121.581 120.300 -0.078 0.000 2.181 123 Y HA -0.147 4.402 4.550 -0.001 0.000 0.288 123 Y C 2.198 177.954 175.900 -0.239 0.000 1.146 123 Y CA 1.274 59.291 58.100 -0.138 0.000 1.164 123 Y CB -0.318 38.057 38.460 -0.142 0.000 0.982 123 Y HN -0.075 nan 8.280 nan 0.000 0.515 124 L N -1.816 119.286 121.223 -0.202 0.000 2.027 124 L HA -0.213 4.127 4.340 -0.001 0.000 0.206 124 L C 2.239 178.818 176.870 -0.483 0.000 1.074 124 L CA 1.152 55.725 54.840 -0.445 0.000 0.745 124 L CB -0.827 41.044 42.059 -0.315 0.000 0.898 124 L HN 0.139 nan 8.230 nan 0.000 0.433 125 F N 0.540 120.236 119.950 -0.423 0.000 2.091 125 F HA -0.276 4.250 4.527 -0.001 0.000 0.299 125 F C 2.652 177.998 175.800 -0.756 0.000 1.103 125 F CA 1.484 59.127 58.000 -0.595 0.000 1.228 125 F CB -0.988 37.690 39.000 -0.536 0.000 0.984 125 F HN 0.022 nan 8.300 nan 0.000 0.477 126 A N -0.117 122.504 122.820 -0.331 0.000 1.877 126 A HA -0.163 4.156 4.320 -0.001 0.000 0.216 126 A C 2.366 179.758 177.584 -0.321 0.000 1.186 126 A CA 1.324 53.179 52.037 -0.303 0.000 0.620 126 A CB -0.493 18.379 19.000 -0.213 0.000 0.822 126 A HN 0.146 nan 8.150 nan 0.000 0.443 127 R N 0.580 120.770 120.500 -0.517 0.000 2.127 127 R HA -0.120 4.219 4.340 -0.001 0.000 0.238 127 R C 2.594 178.674 176.300 -0.367 0.000 1.134 127 R CA 1.652 57.430 56.100 -0.537 0.000 0.975 127 R CB -1.271 28.519 30.300 -0.850 0.000 0.865 127 R HN 0.757 nan 8.270 nan 0.000 0.447 128 S N 0.273 115.759 115.700 -0.357 0.000 2.368 128 S HA -0.095 4.375 4.470 -0.001 0.000 0.225 128 S C 1.925 176.666 174.600 0.234 0.000 1.030 128 S CA 0.866 59.070 58.200 0.007 0.000 0.999 128 S CB -0.327 62.924 63.200 0.084 0.000 0.844 128 S HN 0.128 nan 8.310 nan 0.000 0.459 129 F N 2.324 122.267 119.950 -0.012 0.000 2.206 129 F HA 0.138 4.664 4.527 -0.001 0.000 0.298 129 F C 2.838 178.629 175.800 -0.016 0.000 1.090 129 F CA 0.605 58.604 58.000 -0.002 0.000 1.323 129 F CB -1.405 37.587 39.000 -0.013 0.000 1.028 129 F HN 0.422 nan 8.300 nan 0.000 0.492 130 Q N 0.252 120.130 119.800 0.129 0.000 2.119 130 Q HA -0.200 4.139 4.340 -0.001 0.000 0.201 130 Q C 2.224 178.269 176.000 0.075 0.000 0.972 130 Q CA 1.225 57.062 55.803 0.057 0.000 0.847 130 Q CB -0.310 28.417 28.738 -0.019 0.000 0.903 130 Q HN 0.366 nan 8.270 nan 0.000 0.433 131 L N 0.470 121.753 121.223 0.100 0.000 2.056 131 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 131 L C 2.277 179.260 176.870 0.189 0.000 1.078 131 L CA 1.711 56.651 54.840 0.168 0.000 0.749 131 L CB -0.458 41.732 42.059 0.218 0.000 0.901 131 L HN 0.331 nan 8.230 nan 0.000 0.433 132 M N -0.857 118.842 119.600 0.165 0.000 2.149 132 M HA -0.218 4.262 4.480 -0.001 0.000 0.261 132 M C 2.118 178.432 176.300 0.022 0.000 1.064 132 M CA 2.218 57.586 55.300 0.113 0.000 1.102 132 M CB -0.362 32.298 32.600 0.101 0.000 1.369 132 M HN 0.611 nan 8.290 nan 0.000 0.408 133 T N -2.573 111.992 114.554 0.018 0.000 2.929 133 T HA -0.159 4.190 4.350 -0.001 0.000 0.271 133 T C 1.162 175.815 174.700 -0.079 0.000 1.085 133 T CA 1.582 63.661 62.100 -0.036 0.000 1.125 133 T CB -0.577 68.282 68.868 -0.015 0.000 0.874 133 T HN 0.304 nan 8.240 nan 0.000 0.494 134 D N 1.970 122.345 120.400 -0.042 0.000 2.218 134 D HA -0.077 4.563 4.640 -0.001 0.000 0.204 134 D C 2.498 178.545 176.300 -0.421 0.000 0.976 134 D CA 1.832 55.779 54.000 -0.088 0.000 0.853 134 D CB -0.618 40.238 40.800 0.094 0.000 0.939 134 D HN 0.760 nan 8.370 nan 0.000 0.481 135 T N -3.005 111.247 114.554 -0.502 0.000 2.995 135 T HA 0.082 4.431 4.350 -0.001 0.000 0.269 135 T C 1.862 176.141 174.700 -0.700 0.000 1.091 135 T CA 1.215 62.764 62.100 -0.918 0.000 1.128 135 T CB -0.230 68.386 68.868 -0.419 0.000 0.891 135 T HN 0.207 nan 8.240 nan 0.000 0.492 136 G N 1.714 110.283 108.800 -0.384 0.000 2.166 136 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.260 136 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.260 136 G C 0.049 174.835 174.900 -0.190 0.000 0.986 136 G CA 0.285 45.236 45.100 -0.248 0.000 0.683 136 G HN 0.795 nan 8.290 nan 0.000 0.527 137 N N 0.444 119.031 118.700 -0.189 0.000 2.485 137 N HA 0.367 5.107 4.740 -0.001 0.000 0.243 137 N C 1.732 177.180 175.510 -0.103 0.000 0.987 137 N CA -0.671 52.298 53.050 -0.135 0.000 0.940 137 N CB 0.358 38.766 38.487 -0.132 0.000 1.122 137 N HN 0.014 nan 8.380 nan 0.000 0.509 138 M N 2.418 121.965 119.600 -0.088 0.000 2.159 138 M HA -0.135 4.345 4.480 -0.001 0.000 0.263 138 M C 1.919 178.175 176.300 -0.073 0.000 1.063 138 M CA 1.202 56.454 55.300 -0.080 0.000 1.110 138 M CB -0.663 31.896 32.600 -0.069 0.000 1.374 138 M HN 0.595 nan 8.290 nan 0.000 0.411 139 R N 0.732 121.194 120.500 -0.064 0.000 2.075 139 R HA -0.112 4.227 4.340 -0.001 0.000 0.232 139 R C 2.131 178.403 176.300 -0.046 0.000 1.126 139 R CA 1.800 57.868 56.100 -0.053 0.000 0.963 139 R CB -0.222 30.050 30.300 -0.047 0.000 0.858 139 R HN 0.349 nan 8.270 nan 0.000 0.435 140 V N -1.424 118.463 119.914 -0.045 0.000 2.515 140 V HA -0.165 3.955 4.120 -0.001 0.000 0.250 140 V C 2.143 178.216 176.094 -0.034 0.000 1.058 140 V CA 1.624 63.909 62.300 -0.024 0.000 1.064 140 V CB -0.532 31.283 31.823 -0.014 0.000 0.675 140 V HN 0.271 nan 8.190 nan 0.000 0.461 141 M N -0.098 119.462 119.600 -0.067 0.000 2.200 141 M HA -0.061 4.419 4.480 -0.001 0.000 0.265 141 M C 2.439 178.653 176.300 -0.143 0.000 1.066 141 M CA 1.972 57.206 55.300 -0.110 0.000 1.127 141 M CB -0.497 32.026 32.600 -0.128 0.000 1.379 141 M HN 0.433 nan 8.290 nan 0.000 0.420 142 E N 1.389 121.525 120.200 -0.106 0.000 2.072 142 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 142 E C 1.791 178.350 176.600 -0.069 0.000 0.985 142 E CA 1.325 57.666 56.400 -0.098 0.000 0.801 142 E CB -0.119 29.537 29.700 -0.072 0.000 0.750 142 E HN 0.530 nan 8.360 nan 0.000 0.452 143 I N 0.649 121.198 120.570 -0.036 0.000 2.252 143 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 143 I C 2.517 178.648 176.117 0.024 0.000 1.102 143 I CA 0.792 62.097 61.300 0.009 0.000 1.385 143 I CB -0.144 37.879 38.000 0.038 0.000 1.064 143 I HN 0.099 nan 8.210 nan 0.000 0.414 144 L N 0.120 121.347 121.223 0.008 0.000 2.109 144 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 144 L C 2.788 179.679 176.870 0.034 0.000 1.086 144 L CA 1.000 55.872 54.840 0.052 0.000 0.760 144 L CB -0.666 41.444 42.059 0.085 0.000 0.910 144 L HN 0.208 nan 8.230 nan 0.000 0.437 145 A N 0.575 123.310 122.820 -0.140 0.000 1.902 145 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 145 A C 2.042 179.603 177.584 -0.038 0.000 1.181 145 A CA 2.241 54.151 52.037 -0.213 0.000 0.623 145 A CB -0.779 17.984 19.000 -0.395 0.000 0.818 145 A HN 0.502 nan 8.150 nan 0.000 0.443 146 N N 0.045 118.729 118.700 -0.027 0.000 2.120 146 N HA -0.066 4.673 4.740 -0.001 0.000 0.188 146 N C 1.753 177.292 175.510 0.049 0.000 1.024 146 N CA 1.847 54.903 53.050 0.009 0.000 0.852 146 N CB -0.336 38.158 38.487 0.011 0.000 1.003 146 N HN 0.342 nan 8.380 nan 0.000 0.424 147 A N -0.373 122.491 122.820 0.073 0.000 1.908 147 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 147 A C 2.362 180.010 177.584 0.106 0.000 1.181 147 A CA 2.035 54.129 52.037 0.095 0.000 0.627 147 A CB -1.344 17.719 19.000 0.105 0.000 0.818 147 A HN 0.428 nan 8.150 nan 0.000 0.445 148 S N -0.593 115.191 115.700 0.140 0.000 2.382 148 S HA -0.026 4.444 4.470 -0.001 0.000 0.228 148 S C 2.145 176.784 174.600 0.064 0.000 1.027 148 S CA 1.530 59.821 58.200 0.151 0.000 0.991 148 S CB -0.460 62.887 63.200 0.244 0.000 0.823 148 S HN 0.817 nan 8.310 nan 0.000 0.469 149 A N 0.609 123.456 122.820 0.046 0.000 1.898 149 A HA 0.020 4.340 4.320 -0.001 0.000 0.216 149 A C 2.306 179.906 177.584 0.028 0.000 1.181 149 A CA 1.657 53.705 52.037 0.017 0.000 0.620 149 A CB -0.909 18.096 19.000 0.009 0.000 0.819 149 A HN 0.448 nan 8.150 nan 0.000 0.442 150 V N 0.037 119.977 119.914 0.042 0.000 2.515 150 V HA -0.225 3.894 4.120 -0.001 0.000 0.250 150 V C 2.374 178.496 176.094 0.045 0.000 1.058 150 V CA 1.792 64.118 62.300 0.043 0.000 1.064 150 V CB -0.614 31.241 31.823 0.053 0.000 0.675 150 V HN 0.558 nan 8.190 nan 0.000 0.461 151 I N 0.446 121.052 120.570 0.061 0.000 2.142 151 I HA -0.251 3.919 4.170 -0.001 0.000 0.240 151 I C 2.711 178.866 176.117 0.064 0.000 1.078 151 I CA 1.605 62.946 61.300 0.069 0.000 1.343 151 I CB -0.643 37.419 38.000 0.104 0.000 1.046 151 I HN 0.275 nan 8.210 nan 0.000 0.405 152 A N 0.192 123.049 122.820 0.062 0.000 1.892 152 A HA -0.325 3.995 4.320 -0.001 0.000 0.218 152 A C 2.326 179.931 177.584 0.035 0.000 1.188 152 A CA 2.318 54.385 52.037 0.050 0.000 0.631 152 A CB -0.819 18.194 19.000 0.022 0.000 0.822 152 A HN 0.554 nan 8.150 nan 0.000 0.447 153 E N -0.711 119.505 120.200 0.027 0.000 2.051 153 E HA -0.122 4.228 4.350 -0.001 0.000 0.192 153 E C 2.123 178.735 176.600 0.021 0.000 0.991 153 E CA 1.101 57.514 56.400 0.021 0.000 0.799 153 E CB -0.486 29.225 29.700 0.018 0.000 0.748 153 E HN 0.507 nan 8.360 nan 0.000 0.449 154 G N 0.676 109.489 108.800 0.022 0.000 2.440 154 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.218 154 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.218 154 G C 1.327 176.238 174.900 0.018 0.000 1.154 154 G CA 0.975 46.084 45.100 0.014 0.000 0.767 154 G HN 0.340 nan 8.290 nan 0.000 0.552 155 E N -0.183 120.035 120.200 0.030 0.000 2.072 155 E HA -0.061 4.289 4.350 -0.001 0.000 0.191 155 E C 2.745 179.363 176.600 0.030 0.000 0.985 155 E CA 0.816 57.237 56.400 0.035 0.000 0.801 155 E CB -0.106 29.625 29.700 0.050 0.000 0.750 155 E HN 0.289 nan 8.360 nan 0.000 0.452 156 V N 1.464 121.394 119.914 0.028 0.000 2.332 156 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 156 V C 2.283 178.389 176.094 0.020 0.000 1.055 156 V CA 1.402 63.715 62.300 0.022 0.000 1.038 156 V CB -0.382 31.452 31.823 0.018 0.000 0.651 156 V HN 0.241 nan 8.190 nan 0.000 0.450 157 L N 0.047 121.282 121.223 0.019 0.000 2.083 157 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 157 L C 2.481 179.365 176.870 0.023 0.000 1.083 157 L CA 2.222 57.073 54.840 0.019 0.000 0.752 157 L CB -0.849 41.219 42.059 0.016 0.000 0.899 157 L HN 0.438 nan 8.230 nan 0.000 0.433 158 Q N -0.765 119.049 119.800 0.024 0.000 2.096 158 Q HA -0.218 4.121 4.340 -0.001 0.000 0.204 158 Q C 2.256 178.275 176.000 0.031 0.000 0.982 158 Q CA 2.083 57.904 55.803 0.031 0.000 0.850 158 Q CB -0.218 28.538 28.738 0.031 0.000 0.901 158 Q HN 0.612 nan 8.270 nan 0.000 0.422 159 L N -0.068 121.171 121.223 0.026 0.000 2.012 159 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 159 L C 2.557 179.439 176.870 0.020 0.000 1.073 159 L CA 1.792 56.645 54.840 0.022 0.000 0.748 159 L CB -0.852 41.219 42.059 0.019 0.000 0.891 159 L HN 0.345 nan 8.230 nan 0.000 0.431 160 T N -0.130 114.436 114.554 0.020 0.000 2.652 160 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 160 T C 1.635 176.347 174.700 0.020 0.000 1.039 160 T CA 1.665 63.776 62.100 0.018 0.000 1.153 160 T CB -0.207 68.672 68.868 0.017 0.000 0.863 160 T HN 0.461 nan 8.240 nan 0.000 0.428 161 A N 0.803 123.638 122.820 0.026 0.000 2.251 161 A HA 0.645 4.964 4.320 -0.001 0.000 0.209 161 A C 1.178 178.782 177.584 0.032 0.000 1.187 161 A CA 0.233 52.288 52.037 0.030 0.000 0.823 161 A CB -0.536 18.487 19.000 0.039 0.000 0.846 161 A HN 0.522 nan 8.150 nan 0.000 0.486 162 A N -1.537 121.301 122.820 0.030 0.000 2.540 162 A HA 0.401 4.720 4.320 -0.001 0.000 0.239 162 A C 1.335 178.931 177.584 0.021 0.000 1.061 162 A CA 1.031 53.085 52.037 0.029 0.000 0.758 162 A CB -0.717 18.297 19.000 0.024 0.000 0.991 162 A HN 2.022 nan 8.150 nan 0.000 0.502 163 Q N 0.695 120.508 119.800 0.020 0.000 2.436 163 Q HA -0.251 4.088 4.340 -0.001 0.000 0.264 163 Q C 0.042 176.051 176.000 0.014 0.000 1.093 163 Q CA 1.777 57.588 55.803 0.013 0.000 0.994 163 Q CB -2.728 26.012 28.738 0.003 0.000 1.434 163 Q HN 1.541 nan 8.270 nan 0.000 0.520 164 N N -0.355 118.354 118.700 0.016 0.000 2.444 164 N HA 0.523 5.263 4.740 -0.001 0.000 0.262 164 N C 0.549 176.063 175.510 0.007 0.000 0.974 164 N CA -0.854 52.205 53.050 0.014 0.000 0.933 164 N CB 1.123 39.619 38.487 0.016 0.000 1.137 164 N HN 0.197 nan 8.380 nan 0.000 0.498 165 L N 3.047 124.275 121.223 0.008 0.000 2.362 165 L HA 0.107 4.447 4.340 -0.001 0.000 0.219 165 L C 2.021 178.883 176.870 -0.013 0.000 1.134 165 L CA 0.995 55.831 54.840 -0.006 0.000 0.807 165 L CB -0.529 41.541 42.059 0.018 0.000 0.927 165 L HN 0.746 nan 8.230 nan 0.000 0.447 166 A N -1.884 120.935 122.820 -0.000 0.000 2.235 166 A HA 0.032 4.351 4.320 -0.001 0.000 0.208 166 A C 1.111 178.696 177.584 0.001 0.000 1.172 166 A CA 0.280 52.318 52.037 0.000 0.000 0.786 166 A CB -0.813 18.192 19.000 0.008 0.000 0.804 166 A HN 0.284 nan 8.150 nan 0.000 0.479 167 T N 1.649 116.203 114.554 -0.000 0.000 2.799 167 T HA 0.314 4.663 4.350 -0.001 0.000 0.296 167 T C 0.525 175.228 174.700 0.004 0.000 0.947 167 T CA 0.640 62.747 62.100 0.013 0.000 1.141 167 T CB 0.586 69.469 68.868 0.025 0.000 0.891 167 T HN 0.456 nan 8.240 nan 0.000 0.533 168 T N 2.003 116.570 114.554 0.022 0.000 2.824 168 T HA 0.199 4.548 4.350 -0.001 0.000 0.277 168 T C 1.499 176.232 174.700 0.055 0.000 0.975 168 T CA -0.616 61.496 62.100 0.021 0.000 0.966 168 T CB 0.758 69.642 68.868 0.028 0.000 1.054 168 T HN 0.656 nan 8.240 nan 0.000 0.533 169 E N 0.400 120.628 120.200 0.048 0.000 2.085 169 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 169 E C 1.637 178.331 176.600 0.157 0.000 0.994 169 E CA 1.604 58.069 56.400 0.107 0.000 0.801 169 E CB -0.039 29.710 29.700 0.081 0.000 0.743 169 E HN 0.644 nan 8.360 nan 0.000 0.453 170 D N 0.542 121.004 120.400 0.104 0.000 2.117 170 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 170 D C 1.916 178.265 176.300 0.083 0.000 0.987 170 D CA 0.829 54.884 54.000 0.092 0.000 0.829 170 D CB -0.076 40.764 40.800 0.067 0.000 0.961 170 D HN 0.118 nan 8.370 nan 0.000 0.460 171 I N 0.417 121.036 120.570 0.083 0.000 2.252 171 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 171 I C 2.290 178.461 176.117 0.090 0.000 1.102 171 I CA 0.625 61.968 61.300 0.072 0.000 1.385 171 I CB -1.310 36.729 38.000 0.065 0.000 1.064 171 I HN 0.064 nan 8.210 nan 0.000 0.414 172 Y N 1.096 121.399 120.300 0.005 0.000 2.181 172 Y HA -0.208 4.342 4.550 -0.001 0.000 0.288 172 Y C 2.426 178.321 175.900 -0.008 0.000 1.146 172 Y CA 1.619 59.719 58.100 0.001 0.000 1.164 172 Y CB -0.352 38.108 38.460 -0.000 0.000 0.982 172 Y HN 0.048 nan 8.280 nan 0.000 0.515 173 L N -0.178 121.024 121.223 -0.035 0.000 2.046 173 L HA -0.248 4.092 4.340 -0.001 0.000 0.208 173 L C 2.645 179.422 176.870 -0.156 0.000 1.077 173 L CA 1.613 56.368 54.840 -0.140 0.000 0.747 173 L CB -0.462 41.604 42.059 0.012 0.000 0.896 173 L HN 0.234 nan 8.230 nan 0.000 0.432 174 R N -0.871 119.587 120.500 -0.070 0.000 2.081 174 R HA -0.133 4.207 4.340 -0.001 0.000 0.235 174 R C 2.205 178.459 176.300 -0.077 0.000 1.131 174 R CA 1.200 57.271 56.100 -0.049 0.000 0.960 174 R CB -0.485 29.812 30.300 -0.006 0.000 0.856 174 R HN 0.184 nan 8.270 nan 0.000 0.436 175 V N 2.446 122.300 119.914 -0.100 0.000 2.287 175 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 175 V C 2.358 178.350 176.094 -0.169 0.000 1.053 175 V CA 2.189 64.424 62.300 -0.107 0.000 1.027 175 V CB -0.530 31.246 31.823 -0.079 0.000 0.646 175 V HN 0.418 nan 8.190 nan 0.000 0.447 176 I N -1.940 118.437 120.570 -0.321 0.000 2.439 176 I HA -0.145 4.024 4.170 -0.001 0.000 0.251 176 I C 2.604 178.605 176.117 -0.194 0.000 1.139 176 I CA 1.443 62.557 61.300 -0.310 0.000 1.438 176 I CB -0.581 37.111 38.000 -0.513 0.000 1.085 176 I HN 0.104 nan 8.210 nan 0.000 0.427 177 R N 1.679 122.070 120.500 -0.181 0.000 2.066 177 R HA -0.040 4.299 4.340 -0.001 0.000 0.232 177 R C 2.513 178.782 176.300 -0.052 0.000 1.131 177 R CA 1.598 57.627 56.100 -0.119 0.000 0.955 177 R CB -0.856 29.389 30.300 -0.091 0.000 0.851 177 R HN 0.580 nan 8.270 nan 0.000 0.432 178 G N 2.494 111.269 108.800 -0.041 0.000 2.719 178 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.219 178 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.219 178 G C 1.237 176.141 174.900 0.007 0.000 1.234 178 G CA 1.678 46.773 45.100 -0.008 0.000 0.788 178 G HN 0.434 nan 8.290 nan 0.000 0.619 179 K N -0.956 119.441 120.400 -0.005 0.000 2.400 179 K HA 0.203 4.522 4.320 -0.001 0.000 0.194 179 K C 1.587 178.210 176.600 0.039 0.000 1.033 179 K CA 1.525 57.825 56.287 0.022 0.000 1.021 179 K CB 0.255 32.763 32.500 0.014 0.000 0.808 179 K HN 0.338 nan 8.250 nan 0.000 0.505 180 T N -0.261 114.312 114.554 0.032 0.000 3.313 180 T HA 0.227 4.577 4.350 -0.001 0.000 0.266 180 T C 1.789 176.594 174.700 0.175 0.000 0.987 180 T CA 0.302 62.461 62.100 0.099 0.000 1.086 180 T CB 0.143 69.059 68.868 0.080 0.000 1.159 180 T HN 0.251 nan 8.240 nan 0.000 0.450 181 A N 1.573 124.427 122.820 0.057 0.000 1.929 181 A HA 0.412 4.731 4.320 -0.001 0.000 0.216 181 A C 2.461 180.063 177.584 0.030 0.000 1.176 181 A CA 1.726 53.779 52.037 0.028 0.000 0.628 181 A CB -0.937 17.971 19.000 -0.154 0.000 0.816 181 A HN 0.490 nan 8.150 nan 0.000 0.444 182 A N -0.631 122.197 122.820 0.015 0.000 1.972 182 A HA -0.029 4.290 4.320 -0.001 0.000 0.219 182 A C 2.065 179.667 177.584 0.029 0.000 1.169 182 A CA 1.722 53.773 52.037 0.023 0.000 0.635 182 A CB -0.445 18.587 19.000 0.053 0.000 0.810 182 A HN 0.574 nan 8.150 nan 0.000 0.446 183 L N -2.045 119.185 121.223 0.011 0.000 2.179 183 L HA 0.147 4.487 4.340 -0.001 0.000 0.208 183 L C 2.024 178.829 176.870 -0.108 0.000 1.096 183 L CA 1.422 56.228 54.840 -0.056 0.000 0.779 183 L CB -0.684 41.300 42.059 -0.125 0.000 0.922 183 L HN 0.336 nan 8.230 nan 0.000 0.443 184 F N -0.185 119.723 119.950 -0.070 0.000 2.102 184 F HA -0.211 4.315 4.527 -0.001 0.000 0.298 184 F C 2.828 178.575 175.800 -0.088 0.000 1.105 184 F CA 1.698 59.656 58.000 -0.070 0.000 1.239 184 F CB -0.985 37.965 39.000 -0.082 0.000 0.991 184 F HN 0.266 nan 8.300 nan 0.000 0.474 185 S N -0.016 115.681 115.700 -0.004 0.000 2.383 185 S HA -0.116 4.354 4.470 -0.001 0.000 0.227 185 S C 2.241 176.818 174.600 -0.038 0.000 1.026 185 S CA 0.716 58.753 58.200 -0.272 0.000 0.981 185 S CB -1.033 61.599 63.200 -0.948 0.000 0.818 185 S HN 0.250 nan 8.310 nan 0.000 0.472 186 A N 2.266 125.119 122.820 0.054 0.000 1.902 186 A HA 0.269 4.589 4.320 -0.001 0.000 0.217 186 A C 2.539 180.186 177.584 0.105 0.000 1.181 186 A CA 1.798 53.912 52.037 0.129 0.000 0.623 186 A CB -1.485 17.580 19.000 0.109 0.000 0.818 186 A HN 0.840 nan 8.150 nan 0.000 0.443 187 A N -0.229 122.633 122.820 0.070 0.000 1.877 187 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 187 A C 2.480 180.127 177.584 0.105 0.000 1.186 187 A CA 2.658 54.735 52.037 0.066 0.000 0.620 187 A CB -1.405 17.606 19.000 0.017 0.000 0.822 187 A HN 0.752 nan 8.150 nan 0.000 0.443 188 T N -2.281 112.354 114.554 0.136 0.000 2.812 188 T HA -0.125 4.224 4.350 -0.001 0.000 0.264 188 T C 1.780 176.564 174.700 0.140 0.000 1.042 188 T CA 1.430 63.622 62.100 0.153 0.000 1.140 188 T CB -0.381 68.614 68.868 0.212 0.000 0.870 188 T HN 0.582 nan 8.240 nan 0.000 0.445 189 E N 1.063 121.367 120.200 0.172 0.000 2.085 189 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 189 E C 2.388 179.056 176.600 0.113 0.000 0.994 189 E CA 1.747 58.259 56.400 0.187 0.000 0.801 189 E CB -0.202 29.680 29.700 0.303 0.000 0.743 189 E HN 0.589 nan 8.360 nan 0.000 0.453 190 V N -1.887 118.087 119.914 0.100 0.000 2.667 190 V HA 0.040 4.159 4.120 -0.001 0.000 0.252 190 V C 2.143 178.262 176.094 0.042 0.000 1.065 190 V CA 1.635 63.972 62.300 0.061 0.000 1.083 190 V CB -0.893 30.968 31.823 0.064 0.000 0.692 190 V HN 0.275 nan 8.190 nan 0.000 0.468 191 G N 0.979 109.817 108.800 0.063 0.000 2.421 191 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.216 191 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.216 191 G C 1.543 176.440 174.900 -0.004 0.000 1.171 191 G CA 0.871 46.001 45.100 0.051 0.000 0.775 191 G HN 0.734 nan 8.290 nan 0.000 0.543 192 G N 0.953 109.761 108.800 0.014 0.000 2.418 192 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.217 192 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.217 192 G C 1.784 176.660 174.900 -0.040 0.000 1.158 192 G CA 0.825 45.921 45.100 -0.006 0.000 0.771 192 G HN 0.441 nan 8.290 nan 0.000 0.545 193 I N 0.082 120.634 120.570 -0.030 0.000 2.142 193 I HA -0.120 4.049 4.170 -0.001 0.000 0.240 193 I C 2.527 178.576 176.117 -0.114 0.000 1.078 193 I CA 0.631 61.900 61.300 -0.051 0.000 1.343 193 I CB -0.185 37.798 38.000 -0.028 0.000 1.046 193 I HN 0.094 nan 8.210 nan 0.000 0.405 194 I N 1.209 121.687 120.570 -0.153 0.000 2.454 194 I HA -0.177 3.993 4.170 -0.001 0.000 0.254 194 I C 2.180 177.933 176.117 -0.607 0.000 1.156 194 I CA 1.375 62.498 61.300 -0.296 0.000 1.433 194 I CB -0.604 37.264 38.000 -0.220 0.000 1.082 194 I HN 0.136 nan 8.210 nan 0.000 0.432 195 G N -0.858 107.660 108.800 -0.470 0.000 2.920 195 G HA2 0.218 4.177 3.960 -0.001 0.000 0.208 195 G HA3 0.218 4.177 3.960 -0.001 0.000 0.208 195 G C 1.303 176.130 174.900 -0.121 0.000 1.159 195 G CA 0.316 45.195 45.100 -0.369 0.000 0.784 195 G HN 0.725 nan 8.290 nan 0.000 0.535 196 G N -0.746 107.985 108.800 -0.114 0.000 2.176 196 G HA2 0.087 4.046 3.960 -0.001 0.000 0.252 196 G HA3 0.087 4.046 3.960 -0.001 0.000 0.252 196 G C 0.569 175.457 174.900 -0.020 0.000 1.024 196 G CA 0.323 45.397 45.100 -0.044 0.000 0.755 196 G HN 1.325 nan 8.290 nan 0.000 0.507 197 A N 0.501 123.306 122.820 -0.024 0.000 2.425 197 A HA 0.654 4.974 4.320 -0.001 0.000 0.242 197 A C -0.700 176.882 177.584 -0.003 0.000 1.077 197 A CA -0.319 51.713 52.037 -0.008 0.000 0.781 197 A CB 0.254 19.250 19.000 -0.006 0.000 1.020 197 A HN 0.340 nan 8.150 nan 0.000 0.494 198 P HA 0.092 nan 4.420 nan 0.000 0.269 198 P C 0.295 177.598 177.300 0.005 0.000 1.215 198 P CA -0.173 62.929 63.100 0.003 0.000 0.780 198 P CB 0.555 32.258 31.700 0.006 0.000 0.898 199 E N 1.339 121.540 120.200 0.002 0.000 2.204 199 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 199 E C 1.405 178.012 176.600 0.010 0.000 0.989 199 E CA 1.167 57.568 56.400 0.001 0.000 0.824 199 E CB -0.477 29.219 29.700 -0.008 0.000 0.756 199 E HN 0.629 nan 8.360 nan 0.000 0.477 200 D N 0.611 121.019 120.400 0.013 0.000 2.178 200 D HA -0.219 4.420 4.640 -0.001 0.000 0.201 200 D C 1.585 177.906 176.300 0.035 0.000 0.980 200 D CA 1.064 55.077 54.000 0.022 0.000 0.842 200 D CB -0.294 40.518 40.800 0.019 0.000 0.948 200 D HN 0.259 nan 8.370 nan 0.000 0.472 201 Q N 0.125 119.943 119.800 0.030 0.000 2.212 201 Q HA 0.026 4.365 4.340 -0.001 0.000 0.199 201 Q C 2.636 178.667 176.000 0.050 0.000 0.950 201 Q CA 0.358 56.182 55.803 0.035 0.000 0.863 201 Q CB 0.369 29.119 28.738 0.020 0.000 0.944 201 Q HN 0.163 nan 8.270 nan 0.000 0.465 202 V N 1.075 121.015 119.914 0.044 0.000 2.295 202 V HA -0.292 3.827 4.120 -0.001 0.000 0.246 202 V C 2.283 178.442 176.094 0.108 0.000 1.049 202 V CA 2.093 64.430 62.300 0.062 0.000 1.024 202 V CB -0.454 31.388 31.823 0.032 0.000 0.648 202 V HN 0.321 nan 8.190 nan 0.000 0.447 203 Q N 0.542 120.391 119.800 0.082 0.000 2.084 203 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 203 Q C 2.110 178.223 176.000 0.189 0.000 0.978 203 Q CA 2.216 58.083 55.803 0.107 0.000 0.844 203 Q CB -0.603 28.165 28.738 0.049 0.000 0.898 203 Q HN 0.585 nan 8.270 nan 0.000 0.426 204 A N 0.119 123.024 122.820 0.141 0.000 1.902 204 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 204 A C 2.137 179.839 177.584 0.196 0.000 1.181 204 A CA 1.436 53.564 52.037 0.152 0.000 0.623 204 A CB -0.808 18.250 19.000 0.098 0.000 0.818 204 A HN 0.459 nan 8.150 nan 0.000 0.443 205 L N -2.075 119.253 121.223 0.174 0.000 2.046 205 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 205 L C 2.467 179.492 176.870 0.258 0.000 1.077 205 L CA 1.702 56.654 54.840 0.186 0.000 0.747 205 L CB -0.488 41.649 42.059 0.129 0.000 0.896 205 L HN 0.556 nan 8.230 nan 0.000 0.432 206 F N 1.228 121.254 119.950 0.125 0.000 2.075 206 F HA -0.266 4.260 4.527 -0.001 0.000 0.297 206 F C 2.201 178.082 175.800 0.136 0.000 1.113 206 F CA 1.881 59.953 58.000 0.120 0.000 1.218 206 F CB -0.209 38.841 39.000 0.084 0.000 0.984 206 F HN 0.108 nan 8.300 nan 0.000 0.472 207 D N -0.540 120.081 120.400 0.368 0.000 2.133 207 D HA -0.277 4.363 4.640 -0.001 0.000 0.195 207 D C 1.942 178.328 176.300 0.143 0.000 0.997 207 D CA 1.860 56.008 54.000 0.247 0.000 0.840 207 D CB -0.955 40.005 40.800 0.267 0.000 0.947 207 D HN 0.498 nan 8.370 nan 0.000 0.452 208 Y N 1.278 121.615 120.300 0.061 0.000 2.114 208 Y HA -0.154 4.396 4.550 -0.001 0.000 0.284 208 Y C 2.409 178.302 175.900 -0.011 0.000 1.143 208 Y CA 2.306 60.428 58.100 0.037 0.000 1.135 208 Y CB -0.572 37.917 38.460 0.048 0.000 0.980 208 Y HN -0.029 nan 8.280 nan 0.000 0.499 209 G N -0.651 108.161 108.800 0.021 0.000 2.402 209 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.216 209 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.216 209 G C 1.264 176.029 174.900 -0.225 0.000 1.162 209 G CA 1.078 46.128 45.100 -0.083 0.000 0.777 209 G HN 0.530 nan 8.290 nan 0.000 0.539 210 D N 0.861 121.071 120.400 -0.316 0.000 2.104 210 D HA -0.051 4.589 4.640 -0.001 0.000 0.194 210 D C 2.665 178.792 176.300 -0.287 0.000 0.994 210 D CA 1.786 55.583 54.000 -0.339 0.000 0.830 210 D CB -0.350 40.209 40.800 -0.402 0.000 0.959 210 D HN 0.240 nan 8.370 nan 0.000 0.452 211 A N -0.241 122.477 122.820 -0.169 0.000 1.898 211 A HA -0.059 4.261 4.320 -0.001 0.000 0.216 211 A C 2.221 179.660 177.584 -0.242 0.000 1.181 211 A CA 1.289 53.302 52.037 -0.039 0.000 0.620 211 A CB -0.942 18.180 19.000 0.204 0.000 0.819 211 A HN 0.392 nan 8.150 nan 0.000 0.442 212 L N 0.034 120.995 121.223 -0.437 0.000 2.017 212 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 212 L C 2.452 179.013 176.870 -0.516 0.000 1.073 212 L CA 2.243 56.748 54.840 -0.558 0.000 0.745 212 L CB -0.849 40.775 42.059 -0.725 0.000 0.894 212 L HN 0.323 nan 8.230 nan 0.000 0.432 213 G N -0.339 108.139 108.800 -0.538 0.000 2.421 213 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.216 213 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.216 213 G C 1.617 176.358 174.900 -0.265 0.000 1.171 213 G CA 1.196 46.026 45.100 -0.450 0.000 0.775 213 G HN 0.464 nan 8.290 nan 0.000 0.543 214 I N 1.410 121.745 120.570 -0.391 0.000 2.163 214 I HA -0.220 3.950 4.170 -0.001 0.000 0.243 214 I C 3.329 179.229 176.117 -0.361 0.000 1.085 214 I CA 1.079 62.069 61.300 -0.516 0.000 1.347 214 I CB -0.279 37.086 38.000 -1.059 0.000 1.044 214 I HN 0.256 nan 8.210 nan 0.000 0.408 215 A N 0.768 123.407 122.820 -0.302 0.000 1.883 215 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 215 A C 2.128 179.613 177.584 -0.164 0.000 1.186 215 A CA 1.590 53.518 52.037 -0.182 0.000 0.624 215 A CB -1.068 17.808 19.000 -0.206 0.000 0.822 215 A HN 0.308 nan 8.150 nan 0.000 0.444 216 F N -0.234 119.596 119.950 -0.200 0.000 2.091 216 F HA -0.254 4.273 4.527 -0.001 0.000 0.299 216 F C 2.662 178.408 175.800 -0.090 0.000 1.103 216 F CA 2.154 60.061 58.000 -0.155 0.000 1.228 216 F CB -0.652 38.220 39.000 -0.214 0.000 0.984 216 F HN 0.320 nan 8.300 nan 0.000 0.477 217 Q N 0.426 120.291 119.800 0.107 0.000 2.083 217 Q HA -0.095 4.244 4.340 -0.001 0.000 0.198 217 Q C 2.107 178.160 176.000 0.089 0.000 0.969 217 Q CA 1.579 57.424 55.803 0.070 0.000 0.838 217 Q CB -0.440 28.293 28.738 -0.009 0.000 0.900 217 Q HN 0.497 nan 8.270 nan 0.000 0.436 218 I N -0.657 119.949 120.570 0.061 0.000 2.226 218 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 218 I C 2.005 178.178 176.117 0.094 0.000 1.100 218 I CA 0.784 62.151 61.300 0.112 0.000 1.374 218 I CB -0.268 37.797 38.000 0.107 0.000 1.057 218 I HN 0.064 nan 8.210 nan 0.000 0.413 219 V N 0.804 120.753 119.914 0.058 0.000 2.343 219 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 219 V C 2.109 178.246 176.094 0.072 0.000 1.051 219 V CA 2.006 64.334 62.300 0.047 0.000 1.036 219 V CB -0.660 31.164 31.823 0.001 0.000 0.654 219 V HN 0.398 nan 8.190 nan 0.000 0.451 220 D N 0.217 120.673 120.400 0.093 0.000 2.116 220 D HA -0.180 4.459 4.640 -0.001 0.000 0.193 220 D C 1.901 178.256 176.300 0.092 0.000 0.998 220 D CA 1.680 55.732 54.000 0.087 0.000 0.836 220 D CB -0.385 40.468 40.800 0.090 0.000 0.951 220 D HN 0.449 nan 8.370 nan 0.000 0.449 221 D N 0.002 120.475 120.400 0.121 0.000 2.117 221 D HA -0.108 4.531 4.640 -0.001 0.000 0.198 221 D C 2.152 178.560 176.300 0.180 0.000 0.982 221 D CA 0.232 54.324 54.000 0.153 0.000 0.828 221 D CB -0.450 40.466 40.800 0.194 0.000 0.967 221 D HN 0.139 nan 8.370 nan 0.000 0.464 222 L N 0.475 121.785 121.223 0.145 0.000 2.012 222 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 222 L C 2.030 178.985 176.870 0.140 0.000 1.073 222 L CA 1.484 56.410 54.840 0.143 0.000 0.748 222 L CB -0.481 41.632 42.059 0.089 0.000 0.891 222 L HN 0.003 nan 8.230 nan 0.000 0.431 223 L N -0.358 120.920 121.223 0.091 0.000 2.275 223 L HA -0.186 4.153 4.340 -0.001 0.000 0.215 223 L C 2.344 179.243 176.870 0.048 0.000 1.119 223 L CA 1.265 56.143 54.840 0.064 0.000 0.790 223 L CB -0.913 41.171 42.059 0.041 0.000 0.919 223 L HN 0.475 nan 8.230 nan 0.000 0.443 224 D N -0.113 120.304 120.400 0.029 0.000 2.149 224 D HA -0.208 4.431 4.640 -0.001 0.000 0.198 224 D C 0.757 176.960 176.300 -0.162 0.000 0.990 224 D CA 1.235 55.181 54.000 -0.090 0.000 0.839 224 D CB 0.164 40.856 40.800 -0.179 0.000 0.948 224 D HN 0.207 nan 8.370 nan 0.000 0.460 237 G N 1.597 110.337 108.800 -0.099 0.000 2.157 237 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.239 237 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.239 237 G C 0.482 175.380 174.900 -0.002 0.000 0.982 237 G CA 0.687 45.738 45.100 -0.081 0.000 0.650 237 G HN 0.878 nan 8.290 nan 0.000 0.527 238 D N 0.820 121.200 120.400 -0.034 0.000 2.117 238 D HA -0.049 4.590 4.640 -0.001 0.000 0.197 238 D C 1.920 178.224 176.300 0.006 0.000 0.987 238 D CA 1.332 55.332 54.000 0.001 0.000 0.829 238 D CB -0.130 40.667 40.800 -0.005 0.000 0.961 238 D HN 0.410 nan 8.370 nan 0.000 0.460 239 D N 0.166 120.545 120.400 -0.034 0.000 2.104 239 D HA -0.159 4.480 4.640 -0.001 0.000 0.194 239 D C 1.866 178.226 176.300 0.100 0.000 0.994 239 D CA 0.415 54.424 54.000 0.015 0.000 0.830 239 D CB -0.608 40.189 40.800 -0.005 0.000 0.959 239 D HN 0.157 nan 8.370 nan 0.000 0.452 240 F N 1.908 121.836 119.950 -0.037 0.000 2.043 240 F HA -0.230 4.296 4.527 -0.001 0.000 0.297 240 F C 2.421 178.271 175.800 0.083 0.000 1.121 240 F CA 1.694 59.769 58.000 0.124 0.000 1.199 240 F CB -0.202 38.907 39.000 0.182 0.000 0.968 240 F HN -0.197 nan 8.300 nan 0.000 0.478 241 R N -0.005 120.518 120.500 0.039 0.000 2.091 241 R HA -0.145 4.195 4.340 -0.001 0.000 0.238 241 R C 2.328 178.573 176.300 -0.091 0.000 1.136 241 R CA 1.740 57.801 56.100 -0.066 0.000 0.959 241 R CB -1.000 29.319 30.300 0.033 0.000 0.856 241 R HN 0.510 nan 8.270 nan 0.000 0.437 242 E N 1.233 121.411 120.200 -0.038 0.000 2.515 242 E HA -0.112 4.238 4.350 -0.001 0.000 0.201 242 E C 0.407 176.982 176.600 -0.042 0.000 1.071 242 E CA 0.675 57.059 56.400 -0.027 0.000 0.880 242 E CB -0.768 28.935 29.700 0.005 0.000 0.828 242 E HN 0.423 nan 8.360 nan 0.000 0.540 243 R N -0.271 120.175 120.500 -0.090 0.000 3.264 243 R HA -0.151 4.188 4.340 -0.001 0.000 0.251 243 R C -0.453 175.852 176.300 0.009 0.000 0.971 243 R CA 0.969 57.022 56.100 -0.078 0.000 0.658 243 R CB -2.035 28.210 30.300 -0.093 0.000 1.095 243 R HN 0.362 nan 8.270 nan 0.000 0.443 244 K N 1.357 121.792 120.400 0.057 0.000 2.276 244 K HA 0.158 4.477 4.320 -0.001 0.000 0.285 244 K C 0.507 177.169 176.600 0.104 0.000 1.062 244 K CA -0.587 55.752 56.287 0.086 0.000 0.918 244 K CB 0.742 33.304 32.500 0.105 0.000 1.055 244 K HN 0.092 nan 8.250 nan 0.000 0.477 245 L N 5.303 126.567 121.223 0.068 0.000 2.376 245 L HA 0.018 4.357 4.340 -0.001 0.000 0.250 245 L C 0.912 177.763 176.870 -0.030 0.000 1.335 245 L CA 0.567 55.413 54.840 0.011 0.000 1.214 245 L CB -1.633 40.426 42.059 -0.000 0.000 1.395 245 L HN 0.735 nan 8.230 nan 0.000 0.424 246 T N -3.326 111.216 114.554 -0.021 0.000 2.824 246 T HA 0.221 4.570 4.350 -0.001 0.000 0.277 246 T C 1.450 175.897 174.700 -0.420 0.000 0.975 246 T CA -0.661 61.351 62.100 -0.146 0.000 0.966 246 T CB 1.721 70.651 68.868 0.103 0.000 1.054 246 T HN 0.306 nan 8.240 nan 0.000 0.533 247 M N 1.158 120.375 119.600 -0.639 0.000 2.080 247 M HA -0.029 4.451 4.480 -0.001 0.000 0.260 247 M C -0.737 175.388 176.300 -0.292 0.000 1.068 247 M CA 1.740 56.683 55.300 -0.594 0.000 1.109 247 M CB -1.123 31.262 32.600 -0.357 0.000 1.342 247 M HN 0.540 nan 8.290 nan 0.000 0.405 248 P HA -0.077 nan 4.420 nan 0.000 0.220 248 P C 1.535 178.696 177.300 -0.232 0.000 1.148 248 P CA 1.145 64.148 63.100 -0.161 0.000 0.803 248 P CB -0.207 31.412 31.700 -0.135 0.000 0.782 249 V N 0.320 120.074 119.914 -0.267 0.000 2.283 249 V HA -0.193 3.927 4.120 -0.001 0.000 0.243 249 V C 2.626 178.413 176.094 -0.511 0.000 1.039 249 V CA 1.432 63.480 62.300 -0.421 0.000 1.016 249 V CB -1.044 30.626 31.823 -0.255 0.000 0.650 249 V HN -0.011 nan 8.190 nan 0.000 0.449 250 I N -0.188 120.161 120.570 -0.369 0.000 2.194 250 I HA -0.312 3.858 4.170 -0.001 0.000 0.246 250 I C 2.550 178.503 176.117 -0.273 0.000 1.093 250 I CA 1.793 62.905 61.300 -0.313 0.000 1.355 250 I CB -0.441 37.397 38.000 -0.271 0.000 1.046 250 I HN 0.296 nan 8.210 nan 0.000 0.413 251 K N 0.757 121.015 120.400 -0.236 0.000 2.057 251 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 251 K C 2.281 178.758 176.600 -0.204 0.000 1.050 251 K CA 1.392 57.574 56.287 -0.174 0.000 0.935 251 K CB -0.241 32.187 32.500 -0.119 0.000 0.715 251 K HN 0.300 nan 8.250 nan 0.000 0.439 252 A N 0.959 123.636 122.820 -0.238 0.000 1.930 252 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 252 A C 2.329 179.743 177.584 -0.284 0.000 1.175 252 A CA 1.257 53.187 52.037 -0.179 0.000 0.627 252 A CB -0.550 18.441 19.000 -0.015 0.000 0.815 252 A HN 0.060 nan 8.150 nan 0.000 0.443 253 V N -0.090 119.510 119.914 -0.525 0.000 2.270 253 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 253 V C 3.060 179.040 176.094 -0.190 0.000 1.043 253 V CA 1.853 63.884 62.300 -0.449 0.000 1.014 253 V CB -1.309 30.217 31.823 -0.496 0.000 0.645 253 V HN 0.601 nan 8.190 nan 0.000 0.447 254 A N -0.464 122.244 122.820 -0.186 0.000 1.986 254 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 254 A C 2.089 179.598 177.584 -0.125 0.000 1.171 254 A CA 1.944 53.907 52.037 -0.124 0.000 0.640 254 A CB -0.522 18.411 19.000 -0.113 0.000 0.811 254 A HN 0.556 nan 8.150 nan 0.000 0.451 255 L N -1.008 120.088 121.223 -0.212 0.000 2.607 255 L HA 0.250 4.589 4.340 -0.001 0.000 0.228 255 L C 1.277 177.981 176.870 -0.278 0.000 1.123 255 L CA -0.127 54.530 54.840 -0.305 0.000 0.890 255 L CB -0.194 41.529 42.059 -0.561 0.000 1.103 255 L HN 0.362 nan 8.230 nan 0.000 0.468 256 A N 1.084 123.843 122.820 -0.102 0.000 2.498 256 A HA 0.178 4.497 4.320 -0.001 0.000 0.239 256 A C 0.132 177.778 177.584 0.102 0.000 1.068 256 A CA -0.277 51.825 52.037 0.108 0.000 0.766 256 A CB 0.065 19.229 19.000 0.273 0.000 1.003 256 A HN 0.370 nan 8.150 nan 0.000 0.497 257 D N 1.628 122.117 120.400 0.148 0.000 2.496 257 D HA 0.442 5.081 4.640 -0.001 0.000 0.283 257 D C 1.336 177.703 176.300 0.112 0.000 1.214 257 D CA 0.306 54.373 54.000 0.112 0.000 1.089 257 D CB -0.380 40.485 40.800 0.110 0.000 1.141 257 D HN 0.493 nan 8.370 nan 0.000 0.580 258 E N -0.198 120.054 120.200 0.087 0.000 2.023 258 E HA -0.081 4.268 4.350 -0.001 0.000 0.196 258 E C 2.173 178.829 176.600 0.092 0.000 1.003 258 E CA 2.552 58.999 56.400 0.079 0.000 0.809 258 E CB -1.345 28.389 29.700 0.057 0.000 0.755 258 E HN 0.636 nan 8.360 nan 0.000 0.449 259 A N 0.793 123.665 122.820 0.087 0.000 1.898 259 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 259 A C 2.196 179.856 177.584 0.128 0.000 1.181 259 A CA 1.783 53.873 52.037 0.088 0.000 0.620 259 A CB -0.327 18.710 19.000 0.062 0.000 0.819 259 A HN 0.573 nan 8.150 nan 0.000 0.442 260 E N -0.648 119.644 120.200 0.153 0.000 2.204 260 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 260 E C 2.548 179.337 176.600 0.315 0.000 0.989 260 E CA 1.151 57.674 56.400 0.206 0.000 0.824 260 E CB -0.267 29.598 29.700 0.275 0.000 0.756 260 E HN 0.635 nan 8.360 nan 0.000 0.477 261 R N 1.047 121.709 120.500 0.271 0.000 2.075 261 R HA 0.072 4.411 4.340 -0.001 0.000 0.232 261 R C 2.256 178.697 176.300 0.235 0.000 1.126 261 R CA 1.472 57.741 56.100 0.281 0.000 0.963 261 R CB -1.344 29.061 30.300 0.175 0.000 0.858 261 R HN 0.246 nan 8.270 nan 0.000 0.435 262 A N -0.114 122.806 122.820 0.166 0.000 1.933 262 A HA 0.035 4.355 4.320 -0.001 0.000 0.218 262 A C 2.217 179.866 177.584 0.107 0.000 1.175 262 A CA 1.438 53.546 52.037 0.117 0.000 0.628 262 A CB -0.562 18.490 19.000 0.087 0.000 0.814 262 A HN 0.692 nan 8.150 nan 0.000 0.444 263 F N -0.815 119.110 119.950 -0.042 0.000 2.146 263 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 263 F C 1.952 177.659 175.800 -0.154 0.000 1.096 263 F CA 1.648 59.556 58.000 -0.154 0.000 1.275 263 F CB -0.425 38.414 39.000 -0.270 0.000 1.008 263 F HN 0.386 nan 8.300 nan 0.000 0.480 264 W N 0.972 122.357 121.300 0.141 0.000 2.379 264 W HA -0.111 4.549 4.660 -0.001 0.000 0.307 264 W C 2.671 179.156 176.519 -0.058 0.000 1.200 264 W CA 1.299 58.657 57.345 0.020 0.000 1.297 264 W CB -0.563 28.973 29.460 0.126 0.000 1.140 264 W HN -0.108 nan 8.180 nan 0.000 0.507 265 K N 0.989 121.508 120.400 0.198 0.000 2.032 265 K HA -0.268 4.052 4.320 -0.001 0.000 0.209 265 K C 2.201 178.806 176.600 0.008 0.000 1.048 265 K CA 1.895 58.239 56.287 0.095 0.000 0.927 265 K CB -0.286 32.263 32.500 0.083 0.000 0.712 265 K HN 0.038 nan 8.250 nan 0.000 0.441 266 R N 0.485 120.954 120.500 -0.052 0.000 2.075 266 R HA -0.140 4.199 4.340 -0.001 0.000 0.230 266 R C 2.299 178.507 176.300 -0.154 0.000 1.140 266 R CA 2.206 58.245 56.100 -0.102 0.000 0.928 266 R CB -0.455 29.771 30.300 -0.125 0.000 0.834 266 R HN 0.255 nan 8.270 nan 0.000 0.429 267 V N -1.071 118.672 119.914 -0.285 0.000 2.667 267 V HA -0.079 4.040 4.120 -0.001 0.000 0.252 267 V C 1.984 177.947 176.094 -0.218 0.000 1.065 267 V CA 1.128 63.240 62.300 -0.314 0.000 1.083 267 V CB -0.351 31.181 31.823 -0.485 0.000 0.692 267 V HN 0.238 nan 8.190 nan 0.000 0.468 268 I N 0.237 120.765 120.570 -0.070 0.000 2.726 268 I HA 0.097 4.267 4.170 -0.001 0.000 0.243 268 I C 2.609 178.716 176.117 -0.016 0.000 1.082 268 I CA 1.298 62.593 61.300 -0.008 0.000 1.447 268 I CB -1.093 36.980 38.000 0.121 0.000 1.250 268 I HN 0.331 nan 8.210 nan 0.000 0.453 269 E N 1.160 121.366 120.200 0.010 0.000 2.347 269 E HA -0.149 4.200 4.350 -0.001 0.000 0.196 269 E C 1.780 178.372 176.600 -0.014 0.000 1.008 269 E CA 1.343 57.746 56.400 0.005 0.000 0.852 269 E CB 0.307 30.021 29.700 0.023 0.000 0.783 269 E HN 0.443 nan 8.360 nan 0.000 0.505 270 K N -0.644 119.737 120.400 -0.032 0.000 2.412 270 K HA 0.209 4.529 4.320 -0.001 0.000 0.202 270 K C 1.301 177.868 176.600 -0.056 0.000 1.102 270 K CA 0.727 56.992 56.287 -0.037 0.000 1.027 270 K CB 0.106 32.585 32.500 -0.034 0.000 0.931 270 K HN 0.227 nan 8.250 nan 0.000 0.557 271 G N 1.406 110.156 108.800 -0.084 0.000 2.196 271 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.268 271 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.268 271 G C 0.181 175.020 174.900 -0.102 0.000 0.975 271 G CA 0.409 45.446 45.100 -0.105 0.000 0.648 271 G HN 0.681 nan 8.290 nan 0.000 0.538 272 D N 1.533 121.879 120.400 -0.089 0.000 2.398 272 D HA 0.318 4.958 4.640 -0.001 0.000 0.250 272 D C 0.673 176.924 176.300 -0.081 0.000 1.287 272 D CA 0.334 54.292 54.000 -0.071 0.000 0.992 272 D CB -0.181 40.586 40.800 -0.054 0.000 1.071 272 D HN 0.535 nan 8.370 nan 0.000 0.514 273 Q N 2.527 122.287 119.800 -0.067 0.000 2.282 273 Q HA 0.460 4.799 4.340 -0.001 0.000 0.260 273 Q C -0.276 175.738 176.000 0.023 0.000 0.964 273 Q CA -0.710 55.074 55.803 -0.032 0.000 0.880 273 Q CB 2.230 30.932 28.738 -0.060 0.000 1.286 273 Q HN 0.454 nan 8.270 nan 0.000 0.445 274 Q N 0.473 120.311 119.800 0.064 0.000 2.528 274 Q HA 0.285 4.624 4.340 -0.001 0.000 0.289 274 Q C -1.318 174.741 176.000 0.098 0.000 1.091 274 Q CA -1.059 54.783 55.803 0.064 0.000 0.797 274 Q CB 1.670 30.433 28.738 0.042 0.000 1.466 274 Q HN 0.484 nan 8.270 nan 0.000 0.436 275 D N 0.240 120.683 120.400 0.073 0.000 2.488 275 D HA 0.213 4.853 4.640 -0.001 0.000 0.238 275 D C 0.975 177.321 176.300 0.075 0.000 1.138 275 D CA 1.682 55.726 54.000 0.073 0.000 0.873 275 D CB 0.804 41.632 40.800 0.048 0.000 1.183 275 D HN 0.820 nan 8.370 nan 0.000 0.458 276 G N 2.578 111.428 108.800 0.082 0.000 2.258 276 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.233 276 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.233 276 G C 0.955 175.932 174.900 0.129 0.000 1.006 276 G CA 0.250 45.396 45.100 0.076 0.000 0.620 276 G HN 0.471 nan 8.290 nan 0.000 0.511 277 D N 0.188 120.712 120.400 0.208 0.000 2.097 277 D HA 0.002 4.641 4.640 -0.001 0.000 0.197 277 D C 2.517 178.940 176.300 0.205 0.000 0.984 277 D CA 1.279 55.509 54.000 0.384 0.000 0.826 277 D CB -0.282 40.801 40.800 0.470 0.000 0.973 277 D HN 0.430 nan 8.370 nan 0.000 0.460 278 L N 1.676 122.884 121.223 -0.024 0.000 2.013 278 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 278 L C 1.720 178.445 176.870 -0.242 0.000 1.073 278 L CA 1.940 56.462 54.840 -0.529 0.000 0.753 278 L CB -0.995 40.941 42.059 -0.204 0.000 0.890 278 L HN -0.142 nan 8.230 nan 0.000 0.432 279 E N -1.134 119.024 120.200 -0.069 0.000 2.110 279 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 279 E C 2.186 178.741 176.600 -0.076 0.000 0.988 279 E CA 1.468 57.839 56.400 -0.048 0.000 0.804 279 E CB -0.396 29.298 29.700 -0.010 0.000 0.745 279 E HN 0.736 nan 8.360 nan 0.000 0.458 280 H N 0.077 119.055 119.070 -0.153 0.000 2.321 280 H HA -0.002 4.553 4.556 -0.001 0.000 0.300 280 H C 1.889 176.970 175.328 -0.411 0.000 1.087 280 H CA 1.813 57.672 56.048 -0.317 0.000 1.319 280 H CB -0.269 29.226 29.762 -0.445 0.000 1.379 280 H HN 0.175 nan 8.280 nan 0.000 0.501 281 A N 0.532 123.232 122.820 -0.199 0.000 1.892 281 A HA -0.261 4.058 4.320 -0.001 0.000 0.218 281 A C 2.485 179.997 177.584 -0.120 0.000 1.188 281 A CA 2.208 54.188 52.037 -0.094 0.000 0.631 281 A CB -0.814 18.199 19.000 0.021 0.000 0.822 281 A HN 0.540 nan 8.150 nan 0.000 0.447 282 M N -0.655 118.849 119.600 -0.159 0.000 2.159 282 M HA -0.138 4.342 4.480 -0.001 0.000 0.263 282 M C 2.477 178.687 176.300 -0.150 0.000 1.063 282 M CA 1.383 56.605 55.300 -0.131 0.000 1.110 282 M CB -0.393 32.172 32.600 -0.059 0.000 1.374 282 M HN 0.489 nan 8.290 nan 0.000 0.411 283 A N 0.360 123.048 122.820 -0.221 0.000 1.933 283 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 283 A C 2.099 179.497 177.584 -0.311 0.000 1.175 283 A CA 1.302 53.179 52.037 -0.266 0.000 0.628 283 A CB -0.795 18.010 19.000 -0.326 0.000 0.814 283 A HN 0.457 nan 8.150 nan 0.000 0.444 284 L N -1.337 119.659 121.223 -0.377 0.000 2.109 284 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 284 L C 2.800 179.661 176.870 -0.016 0.000 1.086 284 L CA 1.155 55.853 54.840 -0.236 0.000 0.760 284 L CB -0.457 41.483 42.059 -0.199 0.000 0.910 284 L HN 0.418 nan 8.230 nan 0.000 0.437 285 M N -0.989 118.620 119.600 0.016 0.000 2.132 285 M HA -0.155 4.324 4.480 -0.001 0.000 0.263 285 M C 2.273 178.564 176.300 -0.015 0.000 1.065 285 M CA 1.769 57.088 55.300 0.032 0.000 1.122 285 M CB -0.657 31.909 32.600 -0.058 0.000 1.365 285 M HN 0.162 nan 8.290 nan 0.000 0.411 286 T N 0.567 115.082 114.554 -0.066 0.000 2.746 286 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 286 T C 1.800 176.446 174.700 -0.089 0.000 1.039 286 T CA 1.315 63.373 62.100 -0.069 0.000 1.142 286 T CB -0.228 68.593 68.868 -0.079 0.000 0.866 286 T HN 0.351 nan 8.240 nan 0.000 0.444 287 K N 0.317 120.622 120.400 -0.157 0.000 2.032 287 K HA -0.171 4.149 4.320 -0.001 0.000 0.209 287 K C 1.774 178.226 176.600 -0.246 0.000 1.048 287 K CA 1.386 57.525 56.287 -0.247 0.000 0.927 287 K CB -0.142 32.120 32.500 -0.397 0.000 0.712 287 K HN 0.422 nan 8.250 nan 0.000 0.441 288 H N -1.045 118.008 119.070 -0.029 0.000 2.539 288 H HA 0.104 4.660 4.556 -0.001 0.000 0.267 288 H C 1.001 176.315 175.328 -0.023 0.000 0.982 288 H CA 0.834 56.873 56.048 -0.016 0.000 1.146 288 H CB 0.530 30.293 29.762 0.001 0.000 1.382 288 H HN 0.585 nan 8.280 nan 0.000 0.577 289 G N 1.307 110.140 108.800 0.054 0.000 2.168 289 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.257 289 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.257 289 G C 1.441 176.351 174.900 0.018 0.000 0.997 289 G CA 1.067 46.181 45.100 0.023 0.000 0.708 289 G HN 0.549 nan 8.290 nan 0.000 0.520 290 T N -2.232 112.334 114.554 0.021 0.000 3.081 290 T HA 0.354 4.703 4.350 -0.001 0.000 0.255 290 T C 2.332 177.016 174.700 -0.026 0.000 1.113 290 T CA 1.031 63.127 62.100 -0.008 0.000 1.082 290 T CB 0.059 68.912 68.868 -0.025 0.000 0.939 290 T HN 0.326 nan 8.240 nan 0.000 0.506 291 L N 0.351 121.559 121.223 -0.025 0.000 2.068 291 L HA 0.104 4.444 4.340 -0.001 0.000 0.204 291 L C 3.117 179.987 176.870 0.000 0.000 1.076 291 L CA 1.009 55.839 54.840 -0.018 0.000 0.753 291 L CB -0.321 41.727 42.059 -0.019 0.000 0.910 291 L HN 0.148 nan 8.230 nan 0.000 0.439 292 E N 0.303 120.502 120.200 -0.002 0.000 2.110 292 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 292 E C 2.250 178.853 176.600 0.005 0.000 0.988 292 E CA 1.324 57.725 56.400 0.002 0.000 0.804 292 E CB -0.189 29.510 29.700 -0.002 0.000 0.745 292 E HN 0.448 nan 8.360 nan 0.000 0.458 293 A N 0.752 123.574 122.820 0.003 0.000 1.877 293 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 293 A C 2.475 180.068 177.584 0.016 0.000 1.186 293 A CA 2.177 54.217 52.037 0.005 0.000 0.620 293 A CB -0.972 18.027 19.000 -0.002 0.000 0.822 293 A HN 0.248 nan 8.150 nan 0.000 0.443 294 T N -0.724 113.839 114.554 0.014 0.000 2.720 294 T HA -0.173 4.177 4.350 -0.001 0.000 0.268 294 T C 2.056 176.786 174.700 0.050 0.000 1.037 294 T CA 1.593 63.714 62.100 0.036 0.000 1.144 294 T CB -0.250 68.632 68.868 0.023 0.000 0.864 294 T HN 0.586 nan 8.240 nan 0.000 0.444 295 R N 0.628 121.149 120.500 0.034 0.000 2.081 295 R HA 0.021 4.360 4.340 -0.001 0.000 0.235 295 R C 2.333 178.650 176.300 0.027 0.000 1.131 295 R CA 1.161 57.279 56.100 0.030 0.000 0.960 295 R CB -0.387 29.924 30.300 0.018 0.000 0.856 295 R HN 0.362 nan 8.270 nan 0.000 0.436 296 L N 0.315 121.549 121.223 0.019 0.000 2.141 296 L HA -0.047 4.292 4.340 -0.001 0.000 0.209 296 L C 2.691 179.570 176.870 0.016 0.000 1.094 296 L CA 0.949 55.794 54.840 0.009 0.000 0.763 296 L CB -0.485 41.572 42.059 -0.003 0.000 0.908 296 L HN 0.330 nan 8.230 nan 0.000 0.437 297 A N 0.312 123.161 122.820 0.048 0.000 1.902 297 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 297 A C 2.566 180.265 177.584 0.191 0.000 1.181 297 A CA 1.725 53.820 52.037 0.097 0.000 0.623 297 A CB -0.617 18.478 19.000 0.158 0.000 0.818 297 A HN 0.386 nan 8.150 nan 0.000 0.443 298 A N 0.185 123.101 122.820 0.161 0.000 1.877 298 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 298 A C 2.011 179.648 177.584 0.087 0.000 1.186 298 A CA 1.686 53.809 52.037 0.144 0.000 0.620 298 A CB -0.556 18.483 19.000 0.064 0.000 0.822 298 A HN 0.401 nan 8.150 nan 0.000 0.443 299 I N 0.224 120.814 120.570 0.034 0.000 2.163 299 I HA -0.235 3.934 4.170 -0.001 0.000 0.243 299 I C 2.736 178.849 176.117 -0.008 0.000 1.085 299 I CA 1.582 62.882 61.300 0.001 0.000 1.347 299 I CB -2.132 35.862 38.000 -0.010 0.000 1.044 299 I HN 0.360 nan 8.210 nan 0.000 0.408 300 G N -0.103 108.678 108.800 -0.032 0.000 2.513 300 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.219 300 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.219 300 G C 1.594 176.393 174.900 -0.167 0.000 1.160 300 G CA 0.806 45.827 45.100 -0.132 0.000 0.767 300 G HN 0.404 nan 8.290 nan 0.000 0.571 301 W N 1.286 122.552 121.300 -0.056 0.000 2.374 301 W HA -0.025 4.635 4.660 -0.001 0.000 0.288 301 W C 3.262 179.714 176.519 -0.112 0.000 1.218 301 W CA 1.936 59.233 57.345 -0.080 0.000 1.245 301 W CB -0.451 28.954 29.460 -0.092 0.000 1.126 301 W HN 0.310 nan 8.180 nan 0.000 0.545 302 T N -2.728 111.872 114.554 0.076 0.000 2.777 302 T HA -0.204 4.146 4.350 -0.001 0.000 0.266 302 T C 1.358 176.061 174.700 0.005 0.000 1.040 302 T CA 1.667 63.761 62.100 -0.011 0.000 1.141 302 T CB -0.573 68.263 68.868 -0.054 0.000 0.868 302 T HN -0.047 nan 8.240 nan 0.000 0.444 303 D N 1.334 121.729 120.400 -0.009 0.000 2.123 303 D HA -0.075 4.565 4.640 -0.001 0.000 0.196 303 D C 2.342 178.637 176.300 -0.009 0.000 0.992 303 D CA 1.731 55.721 54.000 -0.015 0.000 0.833 303 D CB -0.801 39.971 40.800 -0.047 0.000 0.954 303 D HN 0.443 nan 8.370 nan 0.000 0.455 304 T N 0.718 115.252 114.554 -0.034 0.000 2.746 304 T HA -0.092 4.258 4.350 -0.001 0.000 0.267 304 T C 2.021 176.764 174.700 0.072 0.000 1.039 304 T CA 1.423 63.512 62.100 -0.018 0.000 1.142 304 T CB -0.262 68.552 68.868 -0.090 0.000 0.866 304 T HN 0.204 nan 8.240 nan 0.000 0.444 305 A N 1.920 124.789 122.820 0.082 0.000 1.883 305 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 305 A C 2.372 180.107 177.584 0.252 0.000 1.186 305 A CA 1.571 53.670 52.037 0.104 0.000 0.624 305 A CB -0.503 18.414 19.000 -0.138 0.000 0.822 305 A HN 0.432 nan 8.150 nan 0.000 0.444 306 R N -0.564 120.034 120.500 0.163 0.000 2.092 306 R HA -0.094 4.246 4.340 -0.001 0.000 0.231 306 R C 2.345 178.710 176.300 0.107 0.000 1.119 306 R CA 1.475 57.666 56.100 0.151 0.000 0.970 306 R CB -0.264 30.092 30.300 0.094 0.000 0.864 306 R HN 0.653 nan 8.270 nan 0.000 0.440 307 K N 1.042 121.491 120.400 0.081 0.000 2.026 307 K HA -0.127 4.193 4.320 -0.001 0.000 0.208 307 K C 2.088 178.733 176.600 0.075 0.000 1.048 307 K CA 1.483 57.804 56.287 0.058 0.000 0.929 307 K CB -0.141 32.379 32.500 0.032 0.000 0.713 307 K HN 0.149 nan 8.250 nan 0.000 0.439 308 A N 1.457 124.344 122.820 0.112 0.000 1.940 308 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 308 A C 2.111 179.754 177.584 0.098 0.000 1.176 308 A CA 1.452 53.564 52.037 0.125 0.000 0.631 308 A CB -0.683 18.432 19.000 0.191 0.000 0.814 308 A HN 0.375 nan 8.150 nan 0.000 0.446 309 L N -0.866 120.413 121.223 0.094 0.000 2.191 309 L HA -0.201 4.139 4.340 -0.001 0.000 0.212 309 L C 2.902 179.783 176.870 0.018 0.000 1.103 309 L CA 0.798 55.648 54.840 0.016 0.000 0.769 309 L CB -0.455 41.596 42.059 -0.014 0.000 0.908 309 L HN 0.455 nan 8.230 nan 0.000 0.438 310 A N -0.145 122.695 122.820 0.034 0.000 2.121 310 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 310 A C 2.140 179.738 177.584 0.023 0.000 1.154 310 A CA 1.112 53.165 52.037 0.026 0.000 0.679 310 A CB -0.270 18.747 19.000 0.027 0.000 0.795 310 A HN 0.358 nan 8.150 nan 0.000 0.458 311 K N -0.565 119.852 120.400 0.028 0.000 2.459 311 K HA 0.191 4.510 4.320 -0.001 0.000 0.193 311 K C 0.018 176.629 176.600 0.019 0.000 1.030 311 K CA 0.110 56.412 56.287 0.026 0.000 1.026 311 K CB -0.098 32.423 32.500 0.035 0.000 0.809 311 K HN 0.439 nan 8.250 nan 0.000 0.504 312 L N 1.575 122.804 121.223 0.010 0.000 2.416 312 L HA 0.295 4.635 4.340 -0.001 0.000 0.262 312 L C -2.222 174.654 176.870 0.010 0.000 1.093 312 L CA -2.501 52.339 54.840 0.001 0.000 0.801 312 L CB 0.230 42.273 42.059 -0.025 0.000 1.191 312 L HN -0.238 nan 8.230 nan 0.000 0.459 313 P HA -0.030 nan 4.420 nan 0.000 0.269 313 P C -0.966 176.368 177.300 0.056 0.000 1.209 313 P CA -0.192 62.928 63.100 0.034 0.000 0.776 313 P CB 0.349 32.073 31.700 0.040 0.000 0.876 314 D N 2.088 122.521 120.400 0.054 0.000 2.367 314 D HA -0.008 4.632 4.640 -0.001 0.000 0.255 314 D C -0.546 175.810 176.300 0.094 0.000 1.300 314 D CA 0.607 54.640 54.000 0.054 0.000 0.959 314 D CB -0.554 40.264 40.800 0.028 0.000 1.064 314 D HN 0.265 nan 8.370 nan 0.000 0.509 315 H N 3.198 122.262 119.070 -0.010 0.000 2.821 315 H HA 0.299 4.855 4.556 -0.000 0.000 0.373 315 H C -2.144 173.177 175.328 -0.011 0.000 1.165 315 H CA -1.807 54.235 56.048 -0.009 0.000 1.154 315 H CB 2.293 32.050 29.762 -0.009 0.000 1.765 315 H HN 0.078 nan 8.280 nan 0.000 0.549 316 P HA -0.093 nan 4.420 nan 0.000 0.218 316 P C 1.684 179.055 177.300 0.118 0.000 1.146 316 P CA 0.998 64.061 63.100 -0.061 0.000 0.813 316 P CB 0.313 31.913 31.700 -0.167 0.000 0.778 317 L N -1.244 120.218 121.223 0.398 0.000 2.141 317 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 317 L C 2.756 179.676 176.870 0.083 0.000 1.094 317 L CA 1.211 56.176 54.840 0.209 0.000 0.763 317 L CB -0.504 41.635 42.059 0.133 0.000 0.908 317 L HN -0.108 nan 8.230 nan 0.000 0.437 318 R N -0.028 120.527 120.500 0.092 0.000 2.073 318 R HA -0.253 4.086 4.340 -0.001 0.000 0.234 318 R C 2.365 178.669 176.300 0.007 0.000 1.134 318 R CA 1.838 57.942 56.100 0.007 0.000 0.952 318 R CB -0.116 30.196 30.300 0.021 0.000 0.850 318 R HN 0.211 nan 8.270 nan 0.000 0.433 319 Q N 0.423 120.241 119.800 0.030 0.000 2.096 319 Q HA -0.143 4.197 4.340 -0.001 0.000 0.204 319 Q C 1.997 178.015 176.000 0.030 0.000 0.982 319 Q CA 2.119 57.937 55.803 0.025 0.000 0.850 319 Q CB -0.124 28.625 28.738 0.018 0.000 0.901 319 Q HN 0.387 nan 8.270 nan 0.000 0.422 320 M N -0.750 118.869 119.600 0.033 0.000 2.159 320 M HA -0.156 4.323 4.480 -0.001 0.000 0.263 320 M C 1.909 178.241 176.300 0.055 0.000 1.063 320 M CA 1.239 56.562 55.300 0.037 0.000 1.110 320 M CB -0.220 32.403 32.600 0.038 0.000 1.374 320 M HN 0.245 nan 8.290 nan 0.000 0.411 321 L N -0.485 120.754 121.223 0.027 0.000 2.141 321 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 321 L C 1.923 178.870 176.870 0.127 0.000 1.094 321 L CA 1.164 56.023 54.840 0.031 0.000 0.763 321 L CB -0.684 41.217 42.059 -0.265 0.000 0.908 321 L HN 0.312 nan 8.230 nan 0.000 0.437 322 D N 0.034 120.477 120.400 0.071 0.000 2.097 322 D HA -0.211 4.429 4.640 -0.001 0.000 0.195 322 D C 1.735 178.103 176.300 0.113 0.000 0.989 322 D CA 1.290 55.352 54.000 0.103 0.000 0.827 322 D CB 0.201 41.037 40.800 0.059 0.000 0.966 322 D HN 0.185 nan 8.370 nan 0.000 0.456 323 D N -0.101 120.353 120.400 0.091 0.000 2.117 323 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 323 D C 2.119 178.502 176.300 0.137 0.000 0.987 323 D CA 0.437 54.492 54.000 0.092 0.000 0.829 323 D CB -0.481 40.354 40.800 0.058 0.000 0.961 323 D HN 0.220 nan 8.370 nan 0.000 0.460 324 L N 1.120 122.434 121.223 0.151 0.000 2.043 324 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 324 L C 2.139 179.117 176.870 0.181 0.000 1.075 324 L CA 1.973 56.935 54.840 0.205 0.000 0.752 324 L CB -0.786 41.415 42.059 0.236 0.000 0.891 324 L HN -0.012 nan 8.230 nan 0.000 0.432 325 A N -1.034 121.874 122.820 0.145 0.000 1.902 325 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 325 A C 2.138 179.717 177.584 -0.007 0.000 1.181 325 A CA 1.824 53.869 52.037 0.014 0.000 0.623 325 A CB -0.981 18.067 19.000 0.080 0.000 0.818 325 A HN 0.552 nan 8.150 nan 0.000 0.443 326 D N -1.697 118.739 120.400 0.059 0.000 2.123 326 D HA -0.198 4.442 4.640 -0.001 0.000 0.196 326 D C 1.693 178.025 176.300 0.053 0.000 0.992 326 D CA 1.561 55.589 54.000 0.047 0.000 0.833 326 D CB -0.355 40.487 40.800 0.070 0.000 0.954 326 D HN 0.556 nan 8.370 nan 0.000 0.455 327 Y N 0.566 120.858 120.300 -0.012 0.000 2.274 327 Y HA -0.181 4.368 4.550 -0.001 0.000 0.290 327 Y C 2.087 177.967 175.900 -0.035 0.000 1.145 327 Y CA 1.063 59.169 58.100 0.011 0.000 1.203 327 Y CB -0.329 38.176 38.460 0.074 0.000 0.984 327 Y HN -0.150 nan 8.280 nan 0.000 0.533 328 V N 0.225 120.020 119.914 -0.198 0.000 2.380 328 V HA -0.308 3.811 4.120 -0.001 0.000 0.251 328 V C 1.956 177.860 176.094 -0.316 0.000 1.063 328 V CA 2.108 64.147 62.300 -0.436 0.000 1.055 328 V CB -0.875 30.532 31.823 -0.693 0.000 0.657 328 V HN 0.535 nan 8.190 nan 0.000 0.455 329 V N -3.100 116.689 119.914 -0.208 0.000 3.271 329 V HA 0.457 4.576 4.120 -0.001 0.000 0.327 329 V C 2.024 178.052 176.094 -0.110 0.000 1.389 329 V CA 0.834 63.053 62.300 -0.135 0.000 1.156 329 V CB -0.465 31.308 31.823 -0.084 0.000 1.103 329 V HN 0.496 nan 8.190 nan 0.000 0.453 330 E N 1.520 121.627 120.200 -0.154 0.000 2.118 330 E HA -0.228 4.122 4.350 -0.001 0.000 0.195 330 E C 2.171 178.728 176.600 -0.072 0.000 0.992 330 E CA 1.925 58.267 56.400 -0.096 0.000 0.804 330 E CB -0.631 29.000 29.700 -0.115 0.000 0.741 330 E HN 0.742 nan 8.360 nan 0.000 0.458 331 R N -0.719 119.722 120.500 -0.100 0.000 2.280 331 R HA 0.036 4.376 4.340 -0.001 0.000 0.207 331 R C 1.739 178.020 176.300 -0.031 0.000 1.043 331 R CA 1.170 57.237 56.100 -0.055 0.000 1.006 331 R CB 0.155 30.421 30.300 -0.057 0.000 0.885 331 R HN 0.541 nan 8.270 nan 0.000 0.467 332 V N -2.992 116.901 119.914 -0.035 0.000 3.111 332 V HA 0.363 4.482 4.120 -0.001 0.000 0.343 332 V C 0.150 176.235 176.094 -0.015 0.000 1.417 332 V CA -0.657 61.633 62.300 -0.018 0.000 1.142 332 V CB 0.068 31.882 31.823 -0.014 0.000 1.114 332 V HN -0.070 nan 8.190 nan 0.000 0.520 333 R N 0.000 120.490 120.500 -0.017 0.000 2.786 333 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 333 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 333 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535