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 3frx_1_C DATA FIRST_RESID 5 DATA SEQUENCE EVLVLRGTLE GHNGWVTSLA TSAGQPNLLL SASRDKTLIS WKLTGDDQKF DATA SEQUENCE GVPVRSFKGH SHIVQDCTLT ADGAYALSAS WDKTLRLWDV ATGETYQRFV DATA SEQUENCE GHKSDVXSVD IDKKASXIIS GSRDKTIKVW TIKGQCLATL LGHNDWVSQV DATA SEQUENCE RVVPNXXXXX XSVTIISAGN DKXVKAWNLN QFQIEADFIG HNSNINTLTA DATA SEQUENCE SPDGTLIASA GKDGEIXLWN LAAKKAXYTL SAQDEVFSLA FSPNRYWLAA DATA SEQUENCE ATATGIKVFS LDPQYLVDDL RPEFAGYSKA AEPHAVSLAW SADGQTLFAG DATA SEQUENCE YTDNVIRVWQ VXTA 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.723 176.600 0.205 0.000 1.382 5 E CA 0.000 56.540 56.400 0.233 0.000 0.976 5 E CB 0.000 29.924 29.700 0.374 0.000 0.812 6 V N 0.145 120.165 119.914 0.176 0.000 3.001 6 V HA 0.737 4.857 4.120 -0.000 0.000 0.314 6 V C -0.976 175.211 176.094 0.156 0.000 1.099 6 V CA -0.921 61.452 62.300 0.122 0.000 0.989 6 V CB 1.646 33.520 31.823 0.085 0.000 1.040 6 V HN 0.573 nan 8.190 nan 0.000 0.434 7 L N 3.113 124.404 121.223 0.113 0.000 2.296 7 L HA 0.725 5.065 4.340 -0.000 0.000 0.286 7 L C -0.619 176.400 176.870 0.247 0.000 1.023 7 L CA -0.594 54.343 54.840 0.163 0.000 0.812 7 L CB 1.853 43.931 42.059 0.032 0.000 1.223 7 L HN 0.589 nan 8.230 nan 0.000 0.421 8 V N 4.073 124.155 119.914 0.280 0.000 2.495 8 V HA 0.295 4.415 4.120 -0.000 0.000 0.298 8 V C -0.137 176.008 176.094 0.084 0.000 1.031 8 V CA -0.778 61.646 62.300 0.208 0.000 0.871 8 V CB 2.077 33.953 31.823 0.088 0.000 0.988 8 V HN 0.450 nan 8.190 nan 0.000 0.432 9 L N 6.080 127.228 121.223 -0.124 0.000 2.500 9 L HA 0.299 4.639 4.340 -0.000 0.000 0.272 9 L C 1.305 177.921 176.870 -0.424 0.000 1.149 9 L CA 0.836 55.254 54.840 -0.702 0.000 0.897 9 L CB 0.116 41.787 42.059 -0.647 0.000 1.178 9 L HN 0.536 nan 8.230 nan 0.000 0.473 10 R N 3.518 123.741 120.500 -0.462 0.000 2.175 10 R HA 0.454 4.794 4.340 -0.000 0.000 0.202 10 R C 0.570 176.755 176.300 -0.192 0.000 1.018 10 R CA 0.594 56.553 56.100 -0.235 0.000 1.029 10 R CB 0.392 30.599 30.300 -0.155 0.000 0.959 10 R HN 0.838 nan 8.270 nan 0.000 0.480 11 G N -0.459 108.134 108.800 -0.344 0.000 2.340 11 G HA2 0.228 4.188 3.960 -0.000 0.000 0.299 11 G HA3 0.228 4.188 3.960 -0.000 0.000 0.299 11 G C -1.262 173.449 174.900 -0.315 0.000 1.291 11 G CA -0.148 44.818 45.100 -0.224 0.000 0.841 11 G HN 0.082 nan 8.290 nan 0.000 0.500 12 T N -2.098 112.343 114.554 -0.189 0.000 2.901 12 T HA 0.769 5.119 4.350 -0.000 0.000 0.293 12 T C -0.905 173.712 174.700 -0.138 0.000 1.084 12 T CA -0.780 61.200 62.100 -0.200 0.000 1.008 12 T CB 1.935 70.703 68.868 -0.167 0.000 1.170 12 T HN 0.654 nan 8.240 nan 0.000 0.509 13 L N 1.688 122.779 121.223 -0.219 0.000 2.377 13 L HA 0.487 4.827 4.340 -0.000 0.000 0.270 13 L C -0.175 176.590 176.870 -0.175 0.000 0.991 13 L CA -0.690 53.934 54.840 -0.360 0.000 0.851 13 L CB 1.477 42.934 42.059 -1.003 0.000 1.218 13 L HN 0.745 nan 8.230 nan 0.000 0.420 14 E N 1.560 121.832 120.200 0.121 0.000 2.242 14 E HA 0.689 5.039 4.350 -0.000 0.000 0.275 14 E C 0.575 177.438 176.600 0.438 0.000 1.002 14 E CA -0.162 56.371 56.400 0.223 0.000 0.841 14 E CB 2.260 32.035 29.700 0.126 0.000 1.109 14 E HN 0.740 nan 8.360 nan 0.000 0.394 15 G N 1.604 110.599 108.800 0.325 0.000 3.609 15 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.219 15 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.219 15 G C -0.067 174.840 174.900 0.012 0.000 0.951 15 G CA -0.522 44.660 45.100 0.136 0.000 0.867 15 G HN 0.484 nan 8.290 nan 0.000 0.478 16 H N 0.403 119.609 119.070 0.228 0.000 2.505 16 H HA 0.423 4.979 4.556 0.000 0.000 0.355 16 H C 0.128 175.521 175.328 0.107 0.000 1.179 16 H CA 0.305 56.443 56.048 0.150 0.000 1.343 16 H CB 1.261 31.132 29.762 0.181 0.000 1.501 16 H HN 0.237 nan 8.280 nan 0.000 0.569 17 N N -0.111 118.729 118.700 0.233 0.000 2.282 17 N HA 0.275 5.015 4.740 -0.000 0.000 0.240 17 N C 0.037 175.615 175.510 0.114 0.000 1.182 17 N CA -0.272 52.861 53.050 0.137 0.000 0.874 17 N CB 1.430 39.967 38.487 0.082 0.000 1.126 17 N HN 0.637 nan 8.380 nan 0.000 0.516 18 G N -0.618 108.267 108.800 0.141 0.000 2.608 18 G HA2 0.245 4.205 3.960 -0.000 0.000 0.291 18 G HA3 0.245 4.205 3.960 -0.000 0.000 0.291 18 G C -1.590 173.427 174.900 0.195 0.000 1.425 18 G CA -0.919 44.246 45.100 0.109 0.000 0.787 18 G HN 0.018 nan 8.290 nan 0.000 0.484 19 W N 0.440 121.684 121.300 -0.093 0.000 2.484 19 W HA 0.249 4.909 4.660 -0.000 0.000 0.337 19 W C 0.604 177.031 176.519 -0.153 0.000 1.214 19 W CA -0.653 56.624 57.345 -0.113 0.000 1.296 19 W CB -0.113 29.263 29.460 -0.140 0.000 1.174 19 W HN 0.151 nan 8.180 nan 0.000 0.564 20 V N 5.031 124.982 119.914 0.063 0.000 2.352 20 V HA -0.007 4.113 4.120 -0.000 0.000 0.253 20 V C 1.349 177.426 176.094 -0.027 0.000 1.083 20 V CA 0.516 62.785 62.300 -0.051 0.000 0.993 20 V CB -0.193 31.635 31.823 0.008 0.000 1.111 20 V HN 0.727 nan 8.190 nan 0.000 0.490 21 T N 0.229 114.765 114.554 -0.029 0.000 3.043 21 T HA 0.074 4.424 4.350 -0.000 0.000 0.263 21 T C 0.803 175.506 174.700 0.005 0.000 1.094 21 T CA 0.682 62.792 62.100 0.017 0.000 1.127 21 T CB 0.342 69.222 68.868 0.020 0.000 0.905 21 T HN 0.558 nan 8.240 nan 0.000 0.490 22 S N -0.531 115.158 115.700 -0.017 0.000 2.550 22 S HA 0.705 5.175 4.470 -0.000 0.000 0.270 22 S C -1.924 172.675 174.600 -0.003 0.000 1.145 22 S CA -0.993 57.206 58.200 -0.003 0.000 0.852 22 S CB 1.192 64.391 63.200 -0.002 0.000 1.119 22 S HN 0.382 nan 8.310 nan 0.000 0.465 23 L N 2.229 123.455 121.223 0.005 0.000 2.409 23 L HA 0.956 5.296 4.340 -0.000 0.000 0.262 23 L C -0.564 176.306 176.870 -0.000 0.000 0.992 23 L CA -0.864 53.974 54.840 -0.005 0.000 0.817 23 L CB 2.167 44.223 42.059 -0.006 0.000 1.350 23 L HN 0.823 nan 8.230 nan 0.000 0.411 24 A N 0.797 123.602 122.820 -0.024 0.000 2.488 24 A HA 0.840 5.160 4.320 -0.000 0.000 0.298 24 A C -0.577 176.991 177.584 -0.027 0.000 1.044 24 A CA -0.417 51.619 52.037 -0.002 0.000 0.693 24 A CB 1.958 20.960 19.000 0.004 0.000 1.272 24 A HN 0.670 nan 8.150 nan 0.000 0.402 25 T N -1.064 113.502 114.554 0.020 0.000 2.910 25 T HA 0.889 5.239 4.350 -0.000 0.000 0.287 25 T C -0.040 174.699 174.700 0.066 0.000 1.050 25 T CA -0.111 62.006 62.100 0.028 0.000 1.011 25 T CB 1.555 70.474 68.868 0.085 0.000 1.195 25 T HN 1.973 nan 8.240 nan 0.000 0.540 26 S N -0.611 115.133 115.700 0.073 0.000 2.540 26 S HA 0.684 5.154 4.470 -0.000 0.000 0.275 26 S C 1.089 175.739 174.600 0.084 0.000 1.123 26 S CA -0.415 57.832 58.200 0.078 0.000 0.907 26 S CB 1.437 64.678 63.200 0.068 0.000 1.081 26 S HN 1.255 nan 8.310 nan 0.000 0.476 27 A N 2.802 125.670 122.820 0.080 0.000 1.969 27 A HA 0.227 4.547 4.320 -0.000 0.000 0.218 27 A C 2.034 179.658 177.584 0.066 0.000 1.169 27 A CA 1.694 53.775 52.037 0.074 0.000 0.635 27 A CB -1.525 17.513 19.000 0.063 0.000 0.810 27 A HN 1.337 nan 8.150 nan 0.000 0.445 28 G N -1.428 107.411 108.800 0.064 0.000 2.422 28 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.218 28 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.218 28 G C 0.833 175.766 174.900 0.056 0.000 1.146 28 G CA 0.664 45.798 45.100 0.058 0.000 0.769 28 G HN 0.489 nan 8.290 nan 0.000 0.547 29 Q N 0.253 120.089 119.800 0.061 0.000 2.907 29 Q HA 0.175 4.515 4.340 -0.000 0.000 0.262 29 Q C -1.991 174.054 176.000 0.075 0.000 0.997 29 Q CA -1.618 54.222 55.803 0.061 0.000 0.797 29 Q CB 2.150 30.920 28.738 0.054 0.000 1.228 29 Q HN 0.279 nan 8.270 nan 0.000 0.466 30 P HA -0.159 nan 4.420 nan 0.000 0.220 30 P C 0.406 177.782 177.300 0.128 0.000 1.144 30 P CA 1.159 64.325 63.100 0.111 0.000 0.800 30 P CB 0.468 32.229 31.700 0.101 0.000 0.772 31 N N -0.583 118.177 118.700 0.100 0.000 2.268 31 N HA 0.093 4.833 4.740 -0.000 0.000 0.204 31 N C 0.283 175.854 175.510 0.102 0.000 1.124 31 N CA -0.068 53.044 53.050 0.103 0.000 0.838 31 N CB 0.115 38.644 38.487 0.070 0.000 0.994 31 N HN 0.217 nan 8.380 nan 0.000 0.489 32 L N 0.918 122.192 121.223 0.086 0.000 2.322 32 L HA 0.579 4.919 4.340 -0.000 0.000 0.281 32 L C -1.149 175.741 176.870 0.033 0.000 1.014 32 L CA -0.849 54.037 54.840 0.076 0.000 0.815 32 L CB 1.374 43.471 42.059 0.064 0.000 1.247 32 L HN -0.154 nan 8.230 nan 0.000 0.421 33 L N 5.154 126.408 121.223 0.052 0.000 2.365 33 L HA 0.692 5.032 4.340 -0.000 0.000 0.273 33 L C -1.627 175.327 176.870 0.139 0.000 1.000 33 L CA -0.443 54.370 54.840 -0.045 0.000 0.819 33 L CB 1.878 43.760 42.059 -0.295 0.000 1.284 33 L HN 0.737 nan 8.230 nan 0.000 0.418 34 L N 4.119 125.369 121.223 0.045 0.000 2.329 34 L HA 0.855 5.195 4.340 -0.000 0.000 0.279 34 L C -0.691 176.233 176.870 0.090 0.000 1.014 34 L CA 0.206 55.076 54.840 0.050 0.000 0.814 34 L CB 1.949 43.955 42.059 -0.089 0.000 1.257 34 L HN 0.797 nan 8.230 nan 0.000 0.424 35 S N 3.490 119.312 115.700 0.203 0.000 2.536 35 S HA 0.980 5.450 4.470 -0.000 0.000 0.287 35 S C -0.717 173.973 174.600 0.150 0.000 1.101 35 S CA -0.382 57.963 58.200 0.242 0.000 0.950 35 S CB 1.690 65.220 63.200 0.549 0.000 1.056 35 S HN 1.003 nan 8.310 nan 0.000 0.481 36 A N 1.275 124.087 122.820 -0.013 0.000 2.356 36 A HA 0.947 5.267 4.320 -0.000 0.000 0.323 36 A C -0.118 177.303 177.584 -0.272 0.000 1.119 36 A CA -0.801 51.173 52.037 -0.105 0.000 0.790 36 A CB 1.736 20.689 19.000 -0.079 0.000 1.273 36 A HN 1.276 nan 8.150 nan 0.000 0.452 37 S N -0.711 114.819 115.700 -0.283 0.000 2.607 37 S HA 0.437 4.907 4.470 -0.000 0.000 0.273 37 S C 0.398 174.884 174.600 -0.189 0.000 1.148 37 S CA -0.643 57.361 58.200 -0.327 0.000 0.833 37 S CB 1.359 64.184 63.200 -0.624 0.000 1.130 37 S HN 0.641 nan 8.310 nan 0.000 0.470 38 R N 0.593 120.986 120.500 -0.177 0.000 2.316 38 R HA -0.003 4.337 4.340 -0.000 0.000 0.202 38 R C 0.385 176.580 176.300 -0.175 0.000 1.029 38 R CA 1.207 57.151 56.100 -0.260 0.000 1.018 38 R CB -0.322 29.751 30.300 -0.378 0.000 0.888 38 R HN 0.682 nan 8.270 nan 0.000 0.471 39 D N 0.225 120.577 120.400 -0.079 0.000 2.324 39 D HA -0.063 4.577 4.640 -0.000 0.000 0.235 39 D C 0.031 176.334 176.300 0.006 0.000 1.095 39 D CA 0.060 54.052 54.000 -0.013 0.000 0.871 39 D CB -0.027 40.820 40.800 0.077 0.000 0.906 39 D HN 0.000 nan 8.370 nan 0.000 0.522 40 K N -1.584 118.805 120.400 -0.018 0.000 3.467 40 K HA -0.158 4.162 4.320 -0.000 0.000 0.309 40 K C -0.010 176.655 176.600 0.108 0.000 1.350 40 K CA 1.265 57.576 56.287 0.040 0.000 0.934 40 K CB -2.564 29.969 32.500 0.055 0.000 1.312 40 K HN 0.580 nan 8.250 nan 0.000 0.461 41 T N -1.847 112.762 114.554 0.091 0.000 2.887 41 T HA 0.766 5.116 4.350 -0.000 0.000 0.292 41 T C -0.514 174.249 174.700 0.106 0.000 1.087 41 T CA -1.175 60.987 62.100 0.103 0.000 1.009 41 T CB 2.001 70.928 68.868 0.099 0.000 1.203 41 T HN 0.028 nan 8.240 nan 0.000 0.518 42 L N 0.613 121.844 121.223 0.013 0.000 2.333 42 L HA 0.726 5.066 4.340 -0.000 0.000 0.269 42 L C -0.507 176.431 176.870 0.115 0.000 1.010 42 L CA -0.858 53.972 54.840 -0.016 0.000 0.818 42 L CB 1.725 43.507 42.059 -0.461 0.000 1.306 42 L HN 0.668 nan 8.230 nan 0.000 0.430 43 I N 0.480 121.099 120.570 0.081 0.000 2.533 43 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 43 I C -0.417 175.605 176.117 -0.158 0.000 1.056 43 I CA -0.494 60.720 61.300 -0.144 0.000 1.057 43 I CB 2.307 39.902 38.000 -0.676 0.000 1.240 43 I HN 0.666 nan 8.210 nan 0.000 0.423 44 S N 3.775 119.454 115.700 -0.035 0.000 2.554 44 S HA 0.596 5.066 4.470 -0.000 0.000 0.278 44 S C -1.384 173.072 174.600 -0.239 0.000 1.242 44 S CA -0.612 57.585 58.200 -0.006 0.000 1.051 44 S CB 0.729 64.042 63.200 0.189 0.000 0.986 44 S HN 0.445 nan 8.310 nan 0.000 0.502 45 W N 1.034 122.340 121.300 0.010 0.000 2.736 45 W HA 0.536 5.196 4.660 -0.000 0.000 0.335 45 W C 0.068 176.595 176.519 0.015 0.000 1.059 45 W CA -0.956 56.395 57.345 0.009 0.000 1.226 45 W CB 1.524 30.989 29.460 0.009 0.000 1.416 45 W HN 0.653 nan 8.180 nan 0.000 0.505 46 K N 3.473 124.012 120.400 0.232 0.000 2.248 46 K HA 0.471 4.791 4.320 -0.000 0.000 0.281 46 K C -0.862 175.837 176.600 0.165 0.000 1.054 46 K CA -0.361 56.015 56.287 0.149 0.000 0.903 46 K CB 0.410 32.958 32.500 0.080 0.000 1.077 46 K HN 0.580 nan 8.250 nan 0.000 0.474 47 L N 4.964 126.270 121.223 0.138 0.000 2.265 47 L HA 0.212 4.552 4.340 -0.000 0.000 0.288 47 L C 1.371 178.205 176.870 -0.060 0.000 1.058 47 L CA -0.436 54.463 54.840 0.098 0.000 0.809 47 L CB 1.351 43.544 42.059 0.222 0.000 1.179 47 L HN 0.884 nan 8.230 nan 0.000 0.429 48 T N -2.321 112.116 114.554 -0.195 0.000 3.018 48 T HA 0.138 4.488 4.350 -0.000 0.000 0.246 48 T C 1.196 175.640 174.700 -0.427 0.000 1.026 48 T CA 0.472 62.440 62.100 -0.220 0.000 1.081 48 T CB 0.317 69.107 68.868 -0.130 0.000 0.970 48 T HN 0.815 nan 8.240 nan 0.000 0.475 49 G N 2.065 110.323 108.800 -0.904 0.000 2.314 49 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.292 49 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.292 49 G C -0.886 173.762 174.900 -0.419 0.000 1.059 49 G CA 0.103 44.458 45.100 -1.242 0.000 0.982 49 G HN 0.631 nan 8.290 nan 0.000 0.505 50 D N 0.716 120.964 120.400 -0.253 0.000 2.863 50 D HA 0.433 5.073 4.640 -0.000 0.000 0.245 50 D C 0.998 177.273 176.300 -0.042 0.000 1.211 50 D CA 0.522 54.458 54.000 -0.107 0.000 0.888 50 D CB 1.528 42.273 40.800 -0.093 0.000 1.483 50 D HN 0.435 nan 8.370 nan 0.000 0.533 51 D N 2.372 122.760 120.400 -0.019 0.000 3.750 51 D HA -0.339 4.301 4.640 -0.000 0.000 0.149 51 D C -0.062 176.246 176.300 0.014 0.000 0.867 51 D CA 0.874 54.872 54.000 -0.002 0.000 1.010 51 D CB -0.233 40.563 40.800 -0.006 0.000 0.462 51 D HN 0.485 nan 8.370 nan 0.000 0.436 52 Q N 0.633 120.440 119.800 0.011 0.000 2.324 52 Q HA 0.341 4.681 4.340 -0.000 0.000 0.373 52 Q C -0.613 175.404 176.000 0.028 0.000 0.909 52 Q CA -0.103 55.710 55.803 0.016 0.000 1.135 52 Q CB 0.897 29.631 28.738 -0.008 0.000 1.313 52 Q HN 0.190 nan 8.270 nan 0.000 0.417 53 K N 0.598 121.023 120.400 0.042 0.000 2.626 53 K HA 0.175 4.495 4.320 -0.000 0.000 0.223 53 K C -0.232 176.423 176.600 0.092 0.000 0.992 53 K CA -0.269 56.060 56.287 0.070 0.000 1.024 53 K CB 0.609 33.143 32.500 0.058 0.000 1.225 53 K HN 0.178 nan 8.250 nan 0.000 0.498 54 F N 1.428 121.371 119.950 -0.012 0.000 2.250 54 F HA -0.126 4.401 4.527 0.000 0.000 0.301 54 F C 0.907 176.737 175.800 0.050 0.000 1.077 54 F CA 1.502 59.502 58.000 0.001 0.000 1.348 54 F CB 0.514 39.495 39.000 -0.032 0.000 1.040 54 F HN 0.540 nan 8.300 nan 0.000 0.509 55 G N -1.248 107.677 108.800 0.208 0.000 2.550 55 G HA2 0.478 4.438 3.960 -0.000 0.000 0.293 55 G HA3 0.478 4.438 3.960 -0.000 0.000 0.293 55 G C -2.009 173.060 174.900 0.281 0.000 1.402 55 G CA -0.185 45.039 45.100 0.207 0.000 0.784 55 G HN 0.440 nan 8.290 nan 0.000 0.482 56 V N -2.836 117.259 119.914 0.302 0.000 2.962 56 V HA 0.895 5.015 4.120 -0.000 0.000 0.313 56 V C -2.919 173.302 176.094 0.211 0.000 1.099 56 V CA -2.803 59.660 62.300 0.272 0.000 0.971 56 V CB 2.129 34.018 31.823 0.110 0.000 1.028 56 V HN 0.578 nan 8.190 nan 0.000 0.430 57 P HA 0.345 nan 4.420 nan 0.000 0.276 57 P C 0.594 177.729 177.300 -0.274 0.000 1.230 57 P CA 0.036 62.825 63.100 -0.518 0.000 0.776 57 P CB 1.288 32.578 31.700 -0.684 0.000 0.888 58 V N 1.157 120.913 119.914 -0.263 0.000 3.151 58 V HA 0.381 4.501 4.120 -0.000 0.000 0.241 58 V C 0.509 176.480 176.094 -0.205 0.000 1.173 58 V CA 0.621 62.823 62.300 -0.164 0.000 1.154 58 V CB -0.225 31.549 31.823 -0.082 0.000 0.898 58 V HN 0.283 nan 8.190 nan 0.000 0.473 59 R N 0.743 121.091 120.500 -0.253 0.000 2.673 59 R HA 0.683 5.023 4.340 -0.000 0.000 0.281 59 R C -1.072 174.982 176.300 -0.410 0.000 0.991 59 R CA -0.035 55.842 56.100 -0.372 0.000 0.896 59 R CB 1.910 31.904 30.300 -0.509 0.000 1.201 59 R HN 0.347 nan 8.270 nan 0.000 0.457 60 S N 2.130 117.559 115.700 -0.451 0.000 2.451 60 S HA 0.616 5.086 4.470 -0.000 0.000 0.301 60 S C -0.977 173.341 174.600 -0.469 0.000 1.116 60 S CA -0.544 57.460 58.200 -0.327 0.000 1.093 60 S CB 0.309 63.370 63.200 -0.232 0.000 1.017 60 S HN 0.386 nan 8.310 nan 0.000 0.482 61 F N 4.544 124.285 119.950 -0.348 0.000 2.293 61 F HA 0.444 4.971 4.527 0.000 0.000 0.370 61 F C 0.633 176.179 175.800 -0.423 0.000 1.090 61 F CA -0.761 56.882 58.000 -0.595 0.000 1.133 61 F CB 1.006 39.261 39.000 -1.243 0.000 1.360 61 F HN 0.313 nan 8.300 nan 0.000 0.489 62 K N 1.176 121.607 120.400 0.052 0.000 2.156 62 K HA 0.830 5.150 4.320 -0.000 0.000 0.254 62 K C 0.583 177.424 176.600 0.402 0.000 0.950 62 K CA -0.740 55.657 56.287 0.182 0.000 0.849 62 K CB 2.224 34.772 32.500 0.081 0.000 1.100 62 K HN 0.714 nan 8.250 nan 0.000 0.434 63 G N 0.563 109.551 108.800 0.313 0.000 3.617 63 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 63 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 63 G C -0.306 174.662 174.900 0.114 0.000 0.967 63 G CA -0.528 44.683 45.100 0.185 0.000 0.878 63 G HN 0.556 nan 8.290 nan 0.000 0.439 64 H N 1.779 121.015 119.070 0.277 0.000 2.815 64 H HA 0.379 4.935 4.556 -0.000 0.000 0.350 64 H C 1.431 176.837 175.328 0.130 0.000 1.080 64 H CA 1.179 57.345 56.048 0.197 0.000 1.433 64 H CB 1.649 31.542 29.762 0.219 0.000 1.432 64 H HN 0.347 nan 8.280 nan 0.000 0.592 65 S N 2.251 118.107 115.700 0.260 0.000 2.572 65 S HA 0.089 4.559 4.470 -0.000 0.000 0.228 65 S C 0.461 175.136 174.600 0.125 0.000 0.963 65 S CA -0.165 58.122 58.200 0.144 0.000 0.939 65 S CB 0.274 63.540 63.200 0.109 0.000 0.804 65 S HN 0.654 nan 8.310 nan 0.000 0.480 66 H N 0.028 119.145 119.070 0.077 0.000 2.905 66 H HA 0.458 5.014 4.556 -0.000 0.000 0.280 66 H C -0.847 174.404 175.328 -0.127 0.000 1.445 66 H CA -1.418 54.622 56.048 -0.013 0.000 1.165 66 H CB 0.874 30.673 29.762 0.061 0.000 1.857 66 H HN 0.138 nan 8.280 nan 0.000 0.567 67 I N 1.808 122.434 120.570 0.093 0.000 2.826 67 I HA -0.093 4.077 4.170 -0.000 0.000 0.295 67 I C 0.256 176.168 176.117 -0.340 0.000 1.213 67 I CA 0.388 61.435 61.300 -0.421 0.000 1.436 67 I CB 0.161 37.384 38.000 -1.295 0.000 1.348 67 I HN 0.056 nan 8.210 nan 0.000 0.570 68 V N 7.157 126.926 119.914 -0.240 0.000 2.406 68 V HA 0.058 4.178 4.120 -0.000 0.000 0.272 68 V C 0.654 176.669 176.094 -0.131 0.000 1.043 68 V CA -0.289 61.899 62.300 -0.187 0.000 0.915 68 V CB 1.276 33.031 31.823 -0.114 0.000 0.988 68 V HN 0.767 nan 8.190 nan 0.000 0.466 69 Q N 3.018 122.797 119.800 -0.035 0.000 2.259 69 Q HA 0.134 4.474 4.340 -0.000 0.000 0.201 69 Q C 0.264 176.283 176.000 0.032 0.000 0.938 69 Q CA 1.058 56.899 55.803 0.064 0.000 0.872 69 Q CB 0.439 29.311 28.738 0.224 0.000 0.971 69 Q HN 0.851 nan 8.270 nan 0.000 0.494 70 D N -1.484 118.918 120.400 0.003 0.000 2.596 70 D HA 0.522 5.162 4.640 -0.000 0.000 0.234 70 D C -1.516 174.778 176.300 -0.010 0.000 1.181 70 D CA -0.441 53.560 54.000 0.002 0.000 0.856 70 D CB 1.706 42.510 40.800 0.007 0.000 1.498 70 D HN 0.280 nan 8.370 nan 0.000 0.446 71 C N -0.179 119.116 119.300 -0.008 0.000 3.311 71 C HA 0.971 5.431 4.460 -0.000 0.000 0.325 71 C C -0.791 174.197 174.990 -0.004 0.000 1.352 71 C CA -0.519 58.491 59.018 -0.014 0.000 1.308 71 C CB 1.320 29.027 27.740 -0.055 0.000 1.619 71 C HN 0.610 nan 8.230 nan 0.000 0.469 72 T N 0.478 115.032 114.554 0.000 0.000 2.802 72 T HA 0.654 5.004 4.350 -0.000 0.000 0.311 72 T C -1.769 172.948 174.700 0.028 0.000 1.405 72 T CA -0.431 61.680 62.100 0.018 0.000 1.016 72 T CB 1.260 70.147 68.868 0.032 0.000 1.352 72 T HN 0.851 nan 8.240 nan 0.000 0.498 73 L N 2.504 123.753 121.223 0.043 0.000 2.330 73 L HA 0.624 4.964 4.340 -0.000 0.000 0.271 73 L C 0.936 177.862 176.870 0.094 0.000 1.013 73 L CA -1.068 53.812 54.840 0.066 0.000 0.816 73 L CB 2.192 44.280 42.059 0.049 0.000 1.287 73 L HN 0.877 nan 8.230 nan 0.000 0.435 74 T N -1.449 113.186 114.554 0.135 0.000 2.813 74 T HA 0.234 4.584 4.350 -0.000 0.000 0.297 74 T C 1.249 176.017 174.700 0.115 0.000 1.036 74 T CA -0.074 62.111 62.100 0.142 0.000 1.044 74 T CB 1.221 70.221 68.868 0.220 0.000 0.993 74 T HN 0.675 nan 8.240 nan 0.000 0.535 75 A N 1.647 124.528 122.820 0.102 0.000 1.917 75 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 75 A C 1.933 179.568 177.584 0.085 0.000 1.182 75 A CA 2.044 54.133 52.037 0.086 0.000 0.633 75 A CB -1.100 17.946 19.000 0.076 0.000 0.819 75 A HN 1.004 nan 8.150 nan 0.000 0.448 76 D N -2.608 117.850 120.400 0.097 0.000 2.347 76 D HA 0.263 4.903 4.640 -0.000 0.000 0.213 76 D C 1.278 177.622 176.300 0.073 0.000 0.985 76 D CA 1.116 55.167 54.000 0.085 0.000 0.879 76 D CB -0.647 40.210 40.800 0.094 0.000 0.919 76 D HN 0.936 nan 8.370 nan 0.000 0.526 77 G N -0.215 108.634 108.800 0.083 0.000 2.157 77 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 77 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 77 G C 1.182 176.100 174.900 0.031 0.000 0.979 77 G CA 0.563 45.700 45.100 0.062 0.000 0.650 77 G HN 0.774 nan 8.290 nan 0.000 0.529 78 A N -1.225 121.601 122.820 0.010 0.000 2.014 78 A HA 0.533 4.853 4.320 -0.000 0.000 0.218 78 A C 0.785 178.126 177.584 -0.406 0.000 1.163 78 A CA 1.392 53.303 52.037 -0.210 0.000 0.652 78 A CB -0.004 18.837 19.000 -0.264 0.000 0.808 78 A HN 0.845 nan 8.150 nan 0.000 0.449 79 Y N -2.124 118.263 120.300 0.144 0.000 2.512 79 Y HA 0.639 5.189 4.550 -0.000 0.000 0.348 79 Y C 0.130 176.113 175.900 0.138 0.000 0.990 79 Y CA -0.754 57.455 58.100 0.181 0.000 1.033 79 Y CB 1.819 40.389 38.460 0.184 0.000 1.259 79 Y HN 0.150 nan 8.280 nan 0.000 0.461 80 A N 2.995 126.015 122.820 0.334 0.000 2.365 80 A HA 0.886 5.206 4.320 -0.000 0.000 0.318 80 A C -1.553 176.211 177.584 0.300 0.000 1.091 80 A CA -0.702 51.445 52.037 0.183 0.000 0.763 80 A CB 0.968 19.915 19.000 -0.088 0.000 1.248 80 A HN 0.755 nan 8.150 nan 0.000 0.442 81 L N 1.612 122.940 121.223 0.175 0.000 2.346 81 L HA 0.704 5.044 4.340 -0.000 0.000 0.274 81 L C 0.123 177.083 176.870 0.149 0.000 1.007 81 L CA -0.482 54.449 54.840 0.151 0.000 0.818 81 L CB 2.413 44.468 42.059 -0.006 0.000 1.284 81 L HN 0.871 nan 8.230 nan 0.000 0.424 82 S N 1.325 117.162 115.700 0.229 0.000 2.541 82 S HA 0.880 5.350 4.470 -0.000 0.000 0.280 82 S C -0.867 173.799 174.600 0.110 0.000 1.112 82 S CA -0.761 57.571 58.200 0.220 0.000 0.925 82 S CB 2.141 65.644 63.200 0.504 0.000 1.067 82 S HN 0.706 nan 8.310 nan 0.000 0.479 83 A N 1.519 124.331 122.820 -0.013 0.000 2.331 83 A HA 0.864 5.184 4.320 -0.000 0.000 0.320 83 A C -0.095 177.405 177.584 -0.141 0.000 1.138 83 A CA -0.697 51.299 52.037 -0.069 0.000 0.790 83 A CB 1.425 20.391 19.000 -0.058 0.000 1.206 83 A HN 1.126 nan 8.150 nan 0.000 0.470 84 S N 1.022 116.613 115.700 -0.183 0.000 2.568 84 S HA 0.530 5.000 4.470 -0.000 0.000 0.293 84 S C -0.202 174.426 174.600 0.047 0.000 1.089 84 S CA -0.496 57.589 58.200 -0.192 0.000 0.945 84 S CB 0.463 63.302 63.200 -0.602 0.000 1.077 84 S HN 0.622 nan 8.310 nan 0.000 0.485 85 W N 1.785 122.911 121.300 -0.289 0.000 2.538 85 W HA 0.046 4.706 4.660 0.000 0.000 0.254 85 W C 1.508 177.884 176.519 -0.240 0.000 1.249 85 W CA 0.707 57.813 57.345 -0.397 0.000 1.253 85 W CB -0.712 28.247 29.460 -0.835 0.000 1.130 85 W HN 0.851 nan 8.180 nan 0.000 0.618 86 D N -0.189 120.306 120.400 0.158 0.000 2.352 86 D HA -0.107 4.533 4.640 -0.000 0.000 0.232 86 D C 0.739 177.122 176.300 0.140 0.000 1.055 86 D CA 0.505 54.626 54.000 0.203 0.000 0.891 86 D CB -0.574 40.386 40.800 0.267 0.000 0.897 86 D HN 0.177 nan 8.370 nan 0.000 0.529 87 K N -1.846 118.603 120.400 0.083 0.000 3.509 87 K HA -0.150 4.170 4.320 -0.000 0.000 0.302 87 K C 0.027 176.718 176.600 0.150 0.000 1.355 87 K CA 1.283 57.623 56.287 0.088 0.000 0.953 87 K CB -2.432 30.126 32.500 0.096 0.000 1.321 87 K HN 0.560 nan 8.250 nan 0.000 0.461 88 T N -1.454 113.191 114.554 0.152 0.000 2.916 88 T HA 0.762 5.112 4.350 -0.000 0.000 0.292 88 T C -0.339 174.461 174.700 0.166 0.000 1.064 88 T CA -1.134 61.066 62.100 0.167 0.000 1.011 88 T CB 2.027 71.005 68.868 0.182 0.000 1.152 88 T HN 0.057 nan 8.240 nan 0.000 0.510 89 L N 0.671 121.944 121.223 0.083 0.000 2.322 89 L HA 0.769 5.109 4.340 -0.000 0.000 0.269 89 L C 0.426 177.400 176.870 0.172 0.000 1.012 89 L CA -0.950 53.916 54.840 0.044 0.000 0.815 89 L CB 1.670 43.506 42.059 -0.372 0.000 1.295 89 L HN 0.654 nan 8.230 nan 0.000 0.438 90 R N 0.866 121.466 120.500 0.168 0.000 2.673 90 R HA 0.634 4.974 4.340 -0.000 0.000 0.281 90 R C -1.656 174.620 176.300 -0.040 0.000 0.991 90 R CA -0.955 55.122 56.100 -0.039 0.000 0.896 90 R CB 2.319 32.314 30.300 -0.508 0.000 1.201 90 R HN 0.355 nan 8.270 nan 0.000 0.457 91 L N 3.020 124.252 121.223 0.015 0.000 2.264 91 L HA 0.501 4.841 4.340 -0.000 0.000 0.289 91 L C -1.569 175.322 176.870 0.035 0.000 1.044 91 L CA -0.172 54.753 54.840 0.142 0.000 0.807 91 L CB 0.555 42.791 42.059 0.295 0.000 1.192 91 L HN 0.501 nan 8.230 nan 0.000 0.425 92 W N 3.231 124.685 121.300 0.258 0.000 2.627 92 W HA 0.385 5.045 4.660 -0.000 0.000 0.339 92 W C -0.180 176.554 176.519 0.357 0.000 1.058 92 W CA -0.579 56.925 57.345 0.266 0.000 1.223 92 W CB 0.882 30.510 29.460 0.280 0.000 1.389 92 W HN 0.448 nan 8.180 nan 0.000 0.541 93 D N 1.568 122.224 120.400 0.427 0.000 2.339 93 D HA 0.079 4.719 4.640 -0.000 0.000 0.241 93 D C 0.881 177.347 176.300 0.276 0.000 1.183 93 D CA 0.092 54.247 54.000 0.258 0.000 0.859 93 D CB 1.777 42.542 40.800 -0.058 0.000 1.067 93 D HN 0.218 nan 8.370 nan 0.000 0.484 94 V N 4.652 124.693 119.914 0.212 0.000 2.343 94 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 94 V C 2.508 178.695 176.094 0.154 0.000 1.051 94 V CA 2.135 64.609 62.300 0.291 0.000 1.036 94 V CB -0.683 31.220 31.823 0.133 0.000 0.654 94 V HN 0.721 nan 8.190 nan 0.000 0.451 95 A N 0.493 123.333 122.820 0.033 0.000 1.933 95 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 95 A C 2.413 179.968 177.584 -0.048 0.000 1.175 95 A CA 2.661 54.693 52.037 -0.010 0.000 0.628 95 A CB -0.658 18.329 19.000 -0.021 0.000 0.814 95 A HN 0.653 nan 8.150 nan 0.000 0.444 96 T N -6.053 108.465 114.554 -0.060 0.000 2.990 96 T HA 0.425 4.774 4.350 -0.000 0.000 0.249 96 T C 1.430 176.007 174.700 -0.204 0.000 1.039 96 T CA 1.107 63.140 62.100 -0.113 0.000 1.036 96 T CB 0.296 69.106 68.868 -0.097 0.000 0.994 96 T HN 1.751 nan 8.240 nan 0.000 0.489 97 G N 2.291 110.948 108.800 -0.238 0.000 2.143 97 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.249 97 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.249 97 G C -0.188 174.702 174.900 -0.016 0.000 0.981 97 G CA 0.275 45.040 45.100 -0.559 0.000 0.665 97 G HN 1.059 nan 8.290 nan 0.000 0.528 98 E N 0.183 120.413 120.200 0.049 0.000 2.283 98 E HA 0.619 4.969 4.350 -0.000 0.000 0.271 98 E C -0.478 176.131 176.600 0.015 0.000 1.031 98 E CA -0.533 55.877 56.400 0.017 0.000 0.868 98 E CB 1.091 30.681 29.700 -0.183 0.000 1.094 98 E HN 0.013 nan 8.360 nan 0.000 0.401 99 T N 2.759 117.187 114.554 -0.209 0.000 2.729 99 T HA 0.090 4.440 4.350 -0.000 0.000 0.296 99 T C -0.059 174.477 174.700 -0.274 0.000 0.928 99 T CA -0.161 61.634 62.100 -0.508 0.000 1.045 99 T CB 0.099 68.502 68.868 -0.774 0.000 0.902 99 T HN 0.469 nan 8.240 nan 0.000 0.500 100 Y N 1.783 122.013 120.300 -0.117 0.000 2.397 100 Y HA 0.122 4.672 4.550 -0.000 0.000 0.292 100 Y C 1.449 177.278 175.900 -0.118 0.000 1.115 100 Y CA -0.154 57.916 58.100 -0.051 0.000 1.208 100 Y CB 0.688 39.177 38.460 0.049 0.000 1.046 100 Y HN 0.428 nan 8.280 nan 0.000 0.552 101 Q N -0.185 119.609 119.800 -0.011 0.000 2.386 101 Q HA 0.362 4.702 4.340 -0.000 0.000 0.274 101 Q C -1.617 174.262 176.000 -0.202 0.000 1.011 101 Q CA -0.561 55.155 55.803 -0.144 0.000 0.867 101 Q CB 1.392 30.012 28.738 -0.197 0.000 1.409 101 Q HN 0.051 nan 8.270 nan 0.000 0.395 102 R N 2.287 122.615 120.500 -0.286 0.000 2.532 102 R HA 0.589 4.929 4.340 -0.000 0.000 0.295 102 R C -0.794 175.287 176.300 -0.364 0.000 0.968 102 R CA -0.488 55.495 56.100 -0.196 0.000 0.916 102 R CB 1.226 31.439 30.300 -0.145 0.000 1.124 102 R HN 0.522 nan 8.270 nan 0.000 0.463 103 F N 2.054 121.839 119.950 -0.275 0.000 2.359 103 F HA 0.300 4.827 4.527 -0.000 0.000 0.369 103 F C -0.237 175.371 175.800 -0.318 0.000 1.084 103 F CA -0.899 56.792 58.000 -0.515 0.000 1.096 103 F CB 1.391 39.699 39.000 -1.152 0.000 1.335 103 F HN 0.041 nan 8.300 nan 0.000 0.457 104 V N 2.115 122.101 119.914 0.120 0.000 2.483 104 V HA 0.806 4.926 4.120 -0.000 0.000 0.295 104 V C 0.540 176.877 176.094 0.405 0.000 1.035 104 V CA -0.091 62.337 62.300 0.213 0.000 0.896 104 V CB 1.181 33.072 31.823 0.113 0.000 0.986 104 V HN 0.955 nan 8.190 nan 0.000 0.447 105 G N 2.224 111.225 108.800 0.335 0.000 3.897 105 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.207 105 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.207 105 G C 0.144 175.080 174.900 0.059 0.000 0.872 105 G CA -0.485 44.721 45.100 0.178 0.000 0.872 105 G HN 0.582 nan 8.290 nan 0.000 0.442 106 H N 1.103 120.309 119.070 0.227 0.000 2.690 106 H HA 0.369 4.925 4.556 -0.000 0.000 0.365 106 H C 0.619 175.980 175.328 0.057 0.000 1.142 106 H CA 0.245 56.362 56.048 0.115 0.000 1.417 106 H CB 1.601 31.429 29.762 0.110 0.000 1.446 106 H HN -0.028 nan 8.280 nan 0.000 0.599 107 K N 0.646 121.149 120.400 0.170 0.000 2.374 107 K HA 0.133 4.453 4.320 -0.000 0.000 0.196 107 K C 0.542 177.160 176.600 0.029 0.000 1.023 107 K CA 0.074 56.408 56.287 0.079 0.000 1.103 107 K CB 0.739 33.273 32.500 0.056 0.000 0.848 107 K HN 0.356 nan 8.250 nan 0.000 0.528 108 S N 0.016 115.714 115.700 -0.004 0.000 2.757 108 S HA 0.210 4.680 4.470 -0.000 0.000 0.285 108 S C -1.706 172.768 174.600 -0.209 0.000 1.196 108 S CA -0.740 57.383 58.200 -0.128 0.000 0.856 108 S CB 0.750 63.825 63.200 -0.207 0.000 1.212 108 S HN 0.029 nan 8.310 nan 0.000 0.516 109 D N 1.705 121.879 120.400 -0.377 0.000 2.583 109 D HA 0.214 4.854 4.640 -0.000 0.000 0.232 109 D C 0.336 176.382 176.300 -0.424 0.000 1.128 109 D CA 0.452 54.175 54.000 -0.462 0.000 0.859 109 D CB 0.240 40.495 40.800 -0.907 0.000 1.169 109 D HN 0.302 nan 8.370 nan 0.000 0.481 113 V N 2.840 122.741 119.914 -0.020 0.000 3.012 113 V HA 0.888 5.008 4.120 -0.000 0.000 0.307 113 V C -1.843 174.245 176.094 -0.010 0.000 1.166 113 V CA -0.234 62.045 62.300 -0.035 0.000 0.974 113 V CB 2.187 33.961 31.823 -0.082 0.000 1.040 113 V HN 1.044 nan 8.190 nan 0.000 0.428 114 D N 2.882 123.278 120.400 -0.006 0.000 2.639 114 D HA 0.576 5.216 4.640 -0.000 0.000 0.271 114 D C -1.661 174.649 176.300 0.017 0.000 1.254 114 D CA -0.179 53.832 54.000 0.018 0.000 0.810 114 D CB 2.432 43.258 40.800 0.043 0.000 1.351 114 D HN 0.772 nan 8.370 nan 0.000 0.427 115 I N 1.028 121.619 120.570 0.035 0.000 2.802 115 I HA 0.309 4.479 4.170 -0.000 0.000 0.298 115 I C -0.894 175.257 176.117 0.057 0.000 1.176 115 I CA -0.797 60.528 61.300 0.042 0.000 1.025 115 I CB 1.749 39.769 38.000 0.034 0.000 1.243 115 I HN 0.388 nan 8.210 nan 0.000 0.424 116 D N 5.503 125.941 120.400 0.063 0.000 2.371 116 D HA -0.004 4.636 4.640 -0.000 0.000 0.242 116 D C 0.575 176.911 176.300 0.059 0.000 1.218 116 D CA -0.241 53.797 54.000 0.064 0.000 0.945 116 D CB 1.061 41.901 40.800 0.067 0.000 1.137 116 D HN 0.452 nan 8.370 nan 0.000 0.464 117 K N 0.648 121.082 120.400 0.056 0.000 2.057 117 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 117 K C 1.657 178.288 176.600 0.053 0.000 1.049 117 K CA 1.560 57.880 56.287 0.054 0.000 0.931 117 K CB -0.190 32.338 32.500 0.048 0.000 0.714 117 K HN 0.417 nan 8.250 nan 0.000 0.440 118 K N -0.141 120.288 120.400 0.049 0.000 2.515 118 K HA 0.095 4.415 4.320 -0.000 0.000 0.196 118 K C 0.365 176.992 176.600 0.046 0.000 1.038 118 K CA 0.592 56.906 56.287 0.046 0.000 0.967 118 K CB -0.069 32.455 32.500 0.041 0.000 0.780 118 K HN 0.304 nan 8.250 nan 0.000 0.483 119 A N 1.474 124.325 122.820 0.051 0.000 2.745 119 A HA -0.203 4.117 4.320 -0.000 0.000 0.296 119 A C 0.573 178.179 177.584 0.038 0.000 1.500 119 A CA 0.809 52.874 52.037 0.046 0.000 0.766 119 A CB -2.381 16.647 19.000 0.046 0.000 1.030 119 A HN 0.484 nan 8.150 nan 0.000 0.489 123 I N 2.189 122.836 120.570 0.129 0.000 2.530 123 I HA 0.915 5.085 4.170 -0.000 0.000 0.297 123 I C -0.416 175.782 176.117 0.135 0.000 1.011 123 I CA -0.248 61.146 61.300 0.157 0.000 1.107 123 I CB 2.193 40.240 38.000 0.077 0.000 1.285 123 I HN 0.591 nan 8.210 nan 0.000 0.436 124 S N 3.036 118.872 115.700 0.227 0.000 2.569 124 S HA 0.909 5.379 4.470 -0.000 0.000 0.280 124 S C -0.451 174.233 174.600 0.141 0.000 1.111 124 S CA -0.634 57.687 58.200 0.201 0.000 0.887 124 S CB 1.636 65.066 63.200 0.384 0.000 1.095 124 S HN 1.169 nan 8.310 nan 0.000 0.476 125 G N -0.005 108.789 108.800 -0.010 0.000 2.495 125 G HA2 0.648 4.608 3.960 -0.000 0.000 0.318 125 G HA3 0.648 4.608 3.960 -0.000 0.000 0.318 125 G C -1.013 173.717 174.900 -0.284 0.000 1.257 125 G CA -0.660 44.379 45.100 -0.103 0.000 0.962 125 G HN 0.960 nan 8.290 nan 0.000 0.483 126 S N 0.656 116.141 115.700 -0.359 0.000 2.599 126 S HA 0.417 4.887 4.470 -0.000 0.000 0.287 126 S C 0.988 175.396 174.600 -0.320 0.000 1.105 126 S CA -0.778 57.126 58.200 -0.493 0.000 0.899 126 S CB 1.727 64.397 63.200 -0.883 0.000 1.100 126 S HN 0.537 nan 8.310 nan 0.000 0.482 127 R N 0.593 120.821 120.500 -0.453 0.000 2.357 127 R HA -0.008 4.332 4.340 -0.000 0.000 0.202 127 R C 0.504 176.655 176.300 -0.248 0.000 1.047 127 R CA 1.218 56.960 56.100 -0.595 0.000 1.034 127 R CB -0.279 29.236 30.300 -1.308 0.000 0.875 127 R HN 0.710 nan 8.270 nan 0.000 0.473 128 D N 0.064 120.376 120.400 -0.147 0.000 2.336 128 D HA -0.073 4.567 4.640 -0.000 0.000 0.229 128 D C 0.101 176.443 176.300 0.070 0.000 1.061 128 D CA 0.124 54.123 54.000 -0.000 0.000 0.875 128 D CB 0.030 40.855 40.800 0.042 0.000 0.904 128 D HN 0.019 nan 8.370 nan 0.000 0.525 129 K N -1.600 118.847 120.400 0.078 0.000 3.553 129 K HA -0.156 4.164 4.320 -0.000 0.000 0.303 129 K C 0.095 176.764 176.600 0.115 0.000 1.327 129 K CA 1.320 57.682 56.287 0.126 0.000 0.983 129 K CB -2.511 30.080 32.500 0.152 0.000 1.275 129 K HN 0.558 nan 8.250 nan 0.000 0.453 130 T N -1.249 113.354 114.554 0.081 0.000 2.940 130 T HA 0.764 5.114 4.350 -0.000 0.000 0.288 130 T C 0.062 174.796 174.700 0.058 0.000 1.033 130 T CA -1.000 61.142 62.100 0.071 0.000 1.033 130 T CB 1.973 70.885 68.868 0.075 0.000 1.079 130 T HN 0.173 nan 8.240 nan 0.000 0.496 131 I N 1.549 122.081 120.570 -0.063 0.000 2.378 131 I HA 0.454 4.624 4.170 -0.000 0.000 0.291 131 I C 0.133 176.166 176.117 -0.139 0.000 0.992 131 I CA -0.904 60.332 61.300 -0.108 0.000 1.154 131 I CB 1.834 39.616 38.000 -0.363 0.000 1.315 131 I HN 0.544 nan 8.210 nan 0.000 0.448 132 K N 4.819 125.210 120.400 -0.014 0.000 2.203 132 K HA 0.730 5.050 4.320 -0.000 0.000 0.251 132 K C -1.275 175.182 176.600 -0.239 0.000 0.944 132 K CA -0.786 55.339 56.287 -0.271 0.000 0.829 132 K CB 2.801 35.002 32.500 -0.498 0.000 1.125 132 K HN 0.261 nan 8.250 nan 0.000 0.430 133 V N 2.488 122.109 119.914 -0.488 0.000 2.409 133 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 133 V C -1.239 174.670 176.094 -0.309 0.000 1.020 133 V CA -0.903 61.255 62.300 -0.237 0.000 0.848 133 V CB 0.535 32.228 31.823 -0.218 0.000 0.990 133 V HN 0.684 nan 8.190 nan 0.000 0.430 134 W N 1.658 122.975 121.300 0.028 0.000 2.799 134 W HA 0.705 5.365 4.660 0.000 0.000 0.349 134 W C 0.532 177.131 176.519 0.133 0.000 1.100 134 W CA -0.908 56.506 57.345 0.115 0.000 1.174 134 W CB 1.052 30.694 29.460 0.303 0.000 1.427 134 W HN 0.611 nan 8.180 nan 0.000 0.547 135 T N -0.874 113.901 114.554 0.369 0.000 2.882 135 T HA 0.242 4.592 4.350 -0.000 0.000 0.287 135 T C 1.037 175.927 174.700 0.317 0.000 1.014 135 T CA -0.596 61.652 62.100 0.246 0.000 1.049 135 T CB 0.738 69.687 68.868 0.135 0.000 1.001 135 T HN 0.586 nan 8.240 nan 0.000 0.525 136 I N -1.523 119.169 120.570 0.202 0.000 2.850 136 I HA 0.021 4.191 4.170 -0.000 0.000 0.266 136 I C 1.291 177.476 176.117 0.113 0.000 1.257 136 I CA 0.791 62.212 61.300 0.201 0.000 1.465 136 I CB -0.468 37.566 38.000 0.056 0.000 1.091 136 I HN 0.325 nan 8.210 nan 0.000 0.467 137 K N 1.842 122.256 120.400 0.022 0.000 2.417 137 K HA 0.244 4.564 4.320 -0.000 0.000 0.196 137 K C 1.290 177.737 176.600 -0.255 0.000 1.023 137 K CA 0.648 56.875 56.287 -0.101 0.000 1.122 137 K CB 0.223 32.684 32.500 -0.065 0.000 0.850 137 K HN 0.612 nan 8.250 nan 0.000 0.521 138 G N 1.647 110.212 108.800 -0.391 0.000 2.141 138 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.231 138 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.231 138 G C -0.032 174.819 174.900 -0.080 0.000 0.984 138 G CA 0.071 44.663 45.100 -0.847 0.000 0.660 138 G HN 0.413 nan 8.290 nan 0.000 0.525 139 Q N 0.314 120.171 119.800 0.094 0.000 2.322 139 Q HA 0.471 4.811 4.340 -0.000 0.000 0.256 139 Q C 0.668 176.773 176.000 0.175 0.000 0.960 139 Q CA -0.554 55.322 55.803 0.121 0.000 0.934 139 Q CB 0.664 29.425 28.738 0.040 0.000 1.200 139 Q HN 0.516 nan 8.270 nan 0.000 0.435 140 C N 5.980 125.287 119.300 0.011 0.000 2.648 140 C HA 0.158 4.618 4.460 -0.000 0.000 0.415 140 C C 1.401 176.201 174.990 -0.317 0.000 1.366 140 C CA -0.335 58.394 59.018 -0.481 0.000 1.756 140 C CB -1.058 26.172 27.740 -0.849 0.000 2.549 140 C HN 1.056 nan 8.230 nan 0.000 0.597 141 L N 4.696 125.721 121.223 -0.329 0.000 2.200 141 L HA 0.343 4.683 4.340 -0.000 0.000 0.200 141 L C 1.200 177.874 176.870 -0.326 0.000 1.072 141 L CA 0.840 55.554 54.840 -0.209 0.000 0.787 141 L CB -0.460 41.550 42.059 -0.082 0.000 0.957 141 L HN 0.819 nan 8.230 nan 0.000 0.459 142 A N -1.111 121.389 122.820 -0.534 0.000 2.612 142 A HA 0.656 4.976 4.320 -0.000 0.000 0.293 142 A C -1.011 176.208 177.584 -0.610 0.000 1.075 142 A CA -0.352 51.302 52.037 -0.639 0.000 0.680 142 A CB 1.381 19.659 19.000 -1.205 0.000 1.279 142 A HN -0.072 nan 8.150 nan 0.000 0.411 143 T N 2.058 116.332 114.554 -0.468 0.000 2.786 143 T HA 0.541 4.891 4.350 -0.000 0.000 0.283 143 T C -0.438 174.080 174.700 -0.303 0.000 0.992 143 T CA -0.187 61.692 62.100 -0.368 0.000 0.954 143 T CB 0.420 69.128 68.868 -0.267 0.000 0.934 143 T HN 0.461 nan 8.240 nan 0.000 0.440 144 L N 4.327 125.344 121.223 -0.342 0.000 2.305 144 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 144 L C -0.342 176.404 176.870 -0.206 0.000 1.085 144 L CA -0.726 53.910 54.840 -0.341 0.000 0.813 144 L CB 0.608 42.223 42.059 -0.740 0.000 1.157 144 L HN 0.381 nan 8.230 nan 0.000 0.436 145 L N 2.262 123.497 121.223 0.020 0.000 2.342 145 L HA 0.762 5.102 4.340 -0.000 0.000 0.271 145 L C 0.731 177.808 176.870 0.345 0.000 1.008 145 L CA -0.161 54.759 54.840 0.135 0.000 0.818 145 L CB 1.839 43.951 42.059 0.088 0.000 1.296 145 L HN 0.847 nan 8.230 nan 0.000 0.427 146 G N -0.825 108.154 108.800 0.299 0.000 3.724 146 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.212 146 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.212 146 G C 0.122 175.081 174.900 0.098 0.000 0.928 146 G CA -0.529 44.699 45.100 0.213 0.000 0.879 146 G HN 0.501 nan 8.290 nan 0.000 0.424 147 H N 1.407 120.619 119.070 0.236 0.000 2.732 147 H HA 0.270 4.826 4.556 -0.000 0.000 0.351 147 H C 0.288 175.677 175.328 0.102 0.000 1.090 147 H CA 0.285 56.428 56.048 0.159 0.000 1.431 147 H CB 1.077 30.940 29.762 0.169 0.000 1.447 147 H HN 0.127 nan 8.280 nan 0.000 0.582 148 N N 1.924 120.743 118.700 0.198 0.000 2.235 148 N HA 0.003 4.743 4.740 -0.000 0.000 0.209 148 N C -0.287 175.272 175.510 0.082 0.000 1.122 148 N CA 0.345 53.461 53.050 0.111 0.000 0.845 148 N CB 0.780 39.304 38.487 0.061 0.000 1.004 148 N HN 0.620 nan 8.380 nan 0.000 0.499 149 D N -1.494 118.974 120.400 0.114 0.000 2.779 149 D HA 0.120 4.760 4.640 -0.000 0.000 0.331 149 D C -0.862 175.522 176.300 0.141 0.000 1.331 149 D CA -0.495 53.525 54.000 0.033 0.000 0.866 149 D CB 0.562 41.309 40.800 -0.088 0.000 1.409 149 D HN -0.251 nan 8.370 nan 0.000 0.486 150 W N 0.916 122.180 121.300 -0.061 0.000 2.314 150 W HA 0.205 4.865 4.660 0.000 0.000 0.339 150 W C 0.245 176.659 176.519 -0.175 0.000 1.293 150 W CA -0.533 56.743 57.345 -0.115 0.000 1.288 150 W CB -0.520 28.860 29.460 -0.133 0.000 1.186 150 W HN -0.060 nan 8.180 nan 0.000 0.566 151 V N 4.216 124.131 119.914 0.002 0.000 2.432 151 V HA 0.039 4.159 4.120 -0.000 0.000 0.271 151 V C 1.132 177.168 176.094 -0.097 0.000 1.046 151 V CA 0.221 62.419 62.300 -0.170 0.000 0.945 151 V CB 0.864 32.579 31.823 -0.181 0.000 0.992 151 V HN 0.688 nan 8.190 nan 0.000 0.471 152 S N 3.078 118.731 115.700 -0.079 0.000 2.475 152 S HA 0.184 4.654 4.470 -0.000 0.000 0.224 152 S C 0.465 175.049 174.600 -0.026 0.000 1.042 152 S CA -0.054 58.129 58.200 -0.028 0.000 0.935 152 S CB 0.276 63.481 63.200 0.007 0.000 0.801 152 S HN 0.730 nan 8.310 nan 0.000 0.509 153 Q N 0.105 119.888 119.800 -0.029 0.000 2.438 153 Q HA 0.539 4.879 4.340 -0.000 0.000 0.272 153 Q C -2.095 173.917 176.000 0.019 0.000 0.994 153 Q CA -0.732 55.072 55.803 0.002 0.000 0.887 153 Q CB 2.486 31.239 28.738 0.025 0.000 1.432 153 Q HN 0.374 nan 8.270 nan 0.000 0.392 154 V N 0.197 120.129 119.914 0.029 0.000 2.789 154 V HA 0.871 4.991 4.120 -0.000 0.000 0.311 154 V C -1.262 174.870 176.094 0.064 0.000 1.073 154 V CA -0.782 61.550 62.300 0.054 0.000 0.921 154 V CB 2.063 33.903 31.823 0.028 0.000 1.009 154 V HN 0.714 nan 8.190 nan 0.000 0.426 155 R N 2.336 122.888 120.500 0.087 0.000 2.651 155 R HA 0.662 5.002 4.340 -0.000 0.000 0.278 155 R C -1.344 175.014 176.300 0.097 0.000 1.010 155 R CA -0.744 55.408 56.100 0.088 0.000 0.896 155 R CB 2.292 32.649 30.300 0.096 0.000 1.211 155 R HN 0.720 nan 8.270 nan 0.000 0.456 156 V N 2.644 122.611 119.914 0.087 0.000 2.530 156 V HA 0.188 4.308 4.120 -0.000 0.000 0.282 156 V C 0.434 176.578 176.094 0.083 0.000 1.048 156 V CA -0.634 61.719 62.300 0.088 0.000 0.997 156 V CB 1.552 33.422 31.823 0.078 0.000 0.987 156 V HN 0.376 nan 8.190 nan 0.000 0.477 157 V N 7.771 127.735 119.914 0.083 0.000 2.488 157 V HA 0.225 4.345 4.120 -0.000 0.000 0.277 157 V C -1.954 174.172 176.094 0.052 0.000 1.046 157 V CA -1.519 60.821 62.300 0.066 0.000 0.986 157 V CB 0.958 32.821 31.823 0.067 0.000 0.989 157 V HN 0.797 nan 8.190 nan 0.000 0.475 158 P HA 0.174 nan 4.420 nan 0.000 0.266 158 P C -0.719 176.595 177.300 0.022 0.000 1.195 158 P CA 0.048 63.165 63.100 0.028 0.000 0.768 158 P CB 0.446 32.153 31.700 0.011 0.000 0.838 167 V N 2.742 122.687 119.914 0.053 0.000 2.427 167 V HA 0.725 4.845 4.120 -0.000 0.000 0.286 167 V C 0.178 176.329 176.094 0.096 0.000 1.034 167 V CA -0.235 62.109 62.300 0.074 0.000 0.893 167 V CB 1.843 33.717 31.823 0.085 0.000 0.982 167 V HN 0.913 nan 8.190 nan 0.000 0.452 168 T N 6.257 120.872 114.554 0.102 0.000 2.792 168 T HA 0.666 5.016 4.350 -0.000 0.000 0.280 168 T C -0.279 174.510 174.700 0.148 0.000 0.990 168 T CA -0.199 61.980 62.100 0.131 0.000 0.960 168 T CB 1.082 70.016 68.868 0.110 0.000 0.939 168 T HN 0.661 nan 8.240 nan 0.000 0.439 169 I N 1.678 122.371 120.570 0.205 0.000 2.797 169 I HA 0.827 4.997 4.170 -0.000 0.000 0.307 169 I C -0.771 175.524 176.117 0.297 0.000 1.033 169 I CA -1.587 59.837 61.300 0.206 0.000 1.071 169 I CB 1.843 39.939 38.000 0.160 0.000 1.255 169 I HN 0.671 nan 8.210 nan 0.000 0.445 170 I N 1.472 122.188 120.570 0.243 0.000 2.608 170 I HA 0.796 4.966 4.170 -0.000 0.000 0.295 170 I C -0.561 175.713 176.117 0.263 0.000 1.049 170 I CA -0.493 60.961 61.300 0.257 0.000 1.063 170 I CB 2.154 40.221 38.000 0.111 0.000 1.248 170 I HN 0.817 nan 8.210 nan 0.000 0.424 171 S N 3.523 119.435 115.700 0.354 0.000 2.595 171 S HA 0.980 5.450 4.470 -0.000 0.000 0.281 171 S C -0.710 174.056 174.600 0.278 0.000 1.117 171 S CA -0.609 57.792 58.200 0.335 0.000 0.873 171 S CB 2.044 65.576 63.200 0.553 0.000 1.108 171 S HN 1.303 nan 8.310 nan 0.000 0.477 172 A N 0.418 123.307 122.820 0.116 0.000 2.498 172 A HA 1.022 5.341 4.320 -0.000 0.000 0.298 172 A C -0.017 177.489 177.584 -0.130 0.000 1.075 172 A CA -0.424 51.650 52.037 0.061 0.000 0.714 172 A CB 1.425 20.440 19.000 0.025 0.000 1.299 172 A HN 1.784 nan 8.150 nan 0.000 0.407 173 G N -0.472 108.268 108.800 -0.100 0.000 2.687 173 G HA2 0.461 4.421 3.960 -0.000 0.000 0.291 173 G HA3 0.461 4.421 3.960 -0.000 0.000 0.291 173 G C -0.622 174.262 174.900 -0.028 0.000 1.420 173 G CA -0.553 44.458 45.100 -0.149 0.000 0.796 173 G HN 0.451 nan 8.290 nan 0.000 0.485 174 N N 0.610 119.296 118.700 -0.023 0.000 2.501 174 N HA 0.052 4.792 4.740 -0.000 0.000 0.195 174 N C 0.714 176.198 175.510 -0.043 0.000 1.213 174 N CA 0.554 53.569 53.050 -0.059 0.000 0.864 174 N CB 0.385 38.778 38.487 -0.157 0.000 0.999 174 N HN 0.616 nan 8.380 nan 0.000 0.454 175 D N -0.387 120.034 120.400 0.035 0.000 2.358 175 D HA 0.088 4.728 4.640 -0.000 0.000 0.224 175 D C -0.023 176.326 176.300 0.082 0.000 1.123 175 D CA -0.295 53.743 54.000 0.063 0.000 0.833 175 D CB 0.177 41.051 40.800 0.124 0.000 0.946 175 D HN -0.238 nan 8.370 nan 0.000 0.505 179 K N 2.510 122.963 120.400 0.088 0.000 2.422 179 K HA 0.903 5.223 4.320 -0.000 0.000 0.251 179 K C -0.568 176.027 176.600 -0.009 0.000 0.933 179 K CA -0.501 55.742 56.287 -0.073 0.000 0.798 179 K CB 2.726 35.019 32.500 -0.344 0.000 1.238 179 K HN 0.915 nan 8.250 nan 0.000 0.428 180 A N 2.392 125.155 122.820 -0.095 0.000 2.317 180 A HA 0.690 5.010 4.320 -0.000 0.000 0.327 180 A C -1.679 175.795 177.584 -0.183 0.000 1.178 180 A CA -0.575 51.480 52.037 0.031 0.000 0.817 180 A CB 0.275 19.381 19.000 0.176 0.000 1.189 180 A HN 0.651 nan 8.150 nan 0.000 0.489 181 W N 1.045 122.391 121.300 0.076 0.000 2.736 181 W HA 0.477 5.137 4.660 -0.000 0.000 0.335 181 W C 0.024 176.587 176.519 0.073 0.000 1.059 181 W CA -0.754 56.633 57.345 0.070 0.000 1.226 181 W CB 1.301 30.812 29.460 0.086 0.000 1.416 181 W HN 0.641 nan 8.180 nan 0.000 0.505 182 N N 2.469 121.336 118.700 0.278 0.000 2.437 182 N HA 0.101 4.841 4.740 -0.000 0.000 0.243 182 N C 0.283 175.912 175.510 0.197 0.000 1.041 182 N CA -0.141 53.016 53.050 0.179 0.000 0.940 182 N CB 1.145 39.689 38.487 0.095 0.000 1.133 182 N HN 0.453 nan 8.380 nan 0.000 0.506 183 L N 3.956 125.287 121.223 0.181 0.000 2.376 183 L HA 0.072 4.412 4.340 -0.000 0.000 0.219 183 L C 1.439 178.289 176.870 -0.035 0.000 1.133 183 L CA 1.082 56.041 54.840 0.198 0.000 0.816 183 L CB -0.526 41.652 42.059 0.199 0.000 0.933 183 L HN 0.629 nan 8.230 nan 0.000 0.449 184 N N -1.310 117.351 118.700 -0.064 0.000 2.512 184 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 184 N C 0.962 176.318 175.510 -0.256 0.000 1.073 184 N CA 0.299 53.248 53.050 -0.169 0.000 0.911 184 N CB 0.198 38.638 38.487 -0.078 0.000 0.964 184 N HN 0.363 nan 8.380 nan 0.000 0.447 185 Q N -0.682 119.011 119.800 -0.180 0.000 2.157 185 Q HA 0.135 4.475 4.340 -0.000 0.000 0.235 185 Q C -0.386 175.614 176.000 -0.000 0.000 0.803 185 Q CA -0.162 55.569 55.803 -0.119 0.000 0.967 185 Q CB 0.628 29.360 28.738 -0.010 0.000 1.150 185 Q HN 0.166 nan 8.270 nan 0.000 0.482 186 F N 1.203 121.199 119.950 0.078 0.000 3.090 186 F HA -0.276 4.251 4.527 -0.000 0.000 0.282 186 F C 0.116 176.019 175.800 0.173 0.000 0.923 186 F CA 0.905 58.960 58.000 0.091 0.000 0.977 186 F CB -2.294 36.726 39.000 0.033 0.000 0.954 186 F HN 0.115 nan 8.300 nan 0.000 0.695 187 Q N -0.774 119.248 119.800 0.370 0.000 2.456 187 Q HA 0.614 4.954 4.340 -0.000 0.000 0.283 187 Q C -0.082 176.067 176.000 0.248 0.000 1.084 187 Q CA -1.359 54.627 55.803 0.306 0.000 0.801 187 Q CB 3.032 31.857 28.738 0.145 0.000 1.434 187 Q HN 0.281 nan 8.270 nan 0.000 0.419 188 I N 1.089 121.661 120.570 0.002 0.000 2.752 188 I HA -0.105 4.065 4.170 -0.000 0.000 0.287 188 I C 0.822 176.803 176.117 -0.226 0.000 1.188 188 I CA 0.948 61.998 61.300 -0.417 0.000 1.427 188 I CB 0.585 38.165 38.000 -0.700 0.000 1.365 188 I HN 0.856 nan 8.210 nan 0.000 0.585 189 E N 5.451 125.508 120.200 -0.239 0.000 2.399 189 E HA 0.354 4.704 4.350 -0.000 0.000 0.205 189 E C -0.396 176.083 176.600 -0.202 0.000 0.906 189 E CA 0.106 56.422 56.400 -0.140 0.000 0.998 189 E CB 0.616 30.290 29.700 -0.044 0.000 1.002 189 E HN 0.719 nan 8.360 nan 0.000 0.501 190 A N 0.940 123.580 122.820 -0.300 0.000 2.532 190 A HA 0.372 4.692 4.320 -0.000 0.000 0.296 190 A C -1.878 175.384 177.584 -0.537 0.000 1.058 190 A CA -0.812 50.964 52.037 -0.435 0.000 0.729 190 A CB 1.391 20.091 19.000 -0.499 0.000 1.285 190 A HN 0.068 nan 8.150 nan 0.000 0.396 191 D N 1.316 121.382 120.400 -0.557 0.000 2.232 191 D HA 0.557 5.197 4.640 -0.000 0.000 0.242 191 D C -1.238 174.698 176.300 -0.607 0.000 1.093 191 D CA 0.518 54.242 54.000 -0.460 0.000 0.845 191 D CB 0.778 41.391 40.800 -0.312 0.000 1.124 191 D HN 0.294 nan 8.370 nan 0.000 0.467 192 F N 3.037 122.753 119.950 -0.389 0.000 2.308 192 F HA 0.387 4.914 4.527 -0.000 0.000 0.370 192 F C 0.611 176.174 175.800 -0.396 0.000 1.100 192 F CA -0.662 56.968 58.000 -0.617 0.000 1.108 192 F CB 0.572 38.703 39.000 -1.448 0.000 1.293 192 F HN 0.057 nan 8.300 nan 0.000 0.478 193 I N 1.807 122.420 120.570 0.071 0.000 2.488 193 I HA 0.651 4.821 4.170 -0.000 0.000 0.299 193 I C 0.969 177.326 176.117 0.400 0.000 0.984 193 I CA -0.210 61.200 61.300 0.182 0.000 1.250 193 I CB 1.586 39.638 38.000 0.086 0.000 1.389 193 I HN 0.781 nan 8.210 nan 0.000 0.488 194 G N 2.834 111.824 108.800 0.317 0.000 3.465 194 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.219 194 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.219 194 G C 0.190 175.142 174.900 0.087 0.000 0.984 194 G CA -0.565 44.651 45.100 0.194 0.000 0.864 194 G HN 0.543 nan 8.290 nan 0.000 0.485 195 H N 1.143 120.352 119.070 0.233 0.000 2.815 195 H HA 0.289 4.845 4.556 -0.000 0.000 0.350 195 H C 0.454 175.829 175.328 0.078 0.000 1.080 195 H CA 0.461 56.593 56.048 0.140 0.000 1.433 195 H CB 1.197 31.055 29.762 0.160 0.000 1.432 195 H HN 0.142 nan 8.280 nan 0.000 0.592 196 N N 0.536 119.349 118.700 0.189 0.000 2.184 196 N HA -0.010 4.730 4.740 -0.000 0.000 0.206 196 N C -0.090 175.462 175.510 0.071 0.000 1.151 196 N CA 0.050 53.159 53.050 0.098 0.000 0.878 196 N CB 0.726 39.246 38.487 0.056 0.000 1.014 196 N HN 0.540 nan 8.380 nan 0.000 0.512 197 S N -0.988 114.760 115.700 0.081 0.000 2.685 197 S HA 0.431 4.901 4.470 -0.000 0.000 0.282 197 S C -0.701 173.885 174.600 -0.024 0.000 1.159 197 S CA -0.908 57.302 58.200 0.016 0.000 0.833 197 S CB 1.241 64.439 63.200 -0.003 0.000 1.151 197 S HN -0.136 nan 8.310 nan 0.000 0.485 198 N N 0.803 119.473 118.700 -0.051 0.000 2.357 198 N HA 0.197 4.937 4.740 -0.000 0.000 0.257 198 N C -0.701 174.737 175.510 -0.120 0.000 1.250 198 N CA 0.456 53.463 53.050 -0.072 0.000 0.862 198 N CB -0.410 38.040 38.487 -0.061 0.000 1.066 198 N HN 0.596 nan 8.380 nan 0.000 0.468 199 I N 2.255 122.741 120.570 -0.139 0.000 2.321 199 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 199 I C 1.022 177.077 176.117 -0.104 0.000 0.998 199 I CA -0.548 60.629 61.300 -0.206 0.000 1.227 199 I CB 0.964 38.806 38.000 -0.264 0.000 1.368 199 I HN 0.339 nan 8.210 nan 0.000 0.466 200 N N 2.780 121.421 118.700 -0.098 0.000 2.402 200 N HA 0.023 4.763 4.740 -0.000 0.000 0.174 200 N C 0.556 176.066 175.510 0.001 0.000 1.027 200 N CA 0.593 53.627 53.050 -0.026 0.000 0.891 200 N CB 0.520 38.983 38.487 -0.039 0.000 1.016 200 N HN 0.649 nan 8.380 nan 0.000 0.439 201 T N -0.028 114.513 114.554 -0.022 0.000 2.889 201 T HA 0.633 4.983 4.350 -0.000 0.000 0.315 201 T C -1.866 172.846 174.700 0.020 0.000 1.291 201 T CA -0.808 61.300 62.100 0.013 0.000 1.028 201 T CB 0.930 69.814 68.868 0.026 0.000 1.235 201 T HN 0.078 nan 8.240 nan 0.000 0.491 202 L N 0.741 121.994 121.223 0.049 0.000 2.540 202 L HA 0.963 5.303 4.340 -0.000 0.000 0.256 202 L C -1.297 175.634 176.870 0.103 0.000 1.001 202 L CA -0.657 54.230 54.840 0.079 0.000 0.843 202 L CB 2.024 44.131 42.059 0.080 0.000 1.436 202 L HN 0.763 nan 8.230 nan 0.000 0.410 203 T N 0.753 115.396 114.554 0.150 0.000 2.853 203 T HA 0.805 5.155 4.350 -0.000 0.000 0.311 203 T C -1.386 173.503 174.700 0.316 0.000 1.307 203 T CA 0.132 62.360 62.100 0.214 0.000 1.019 203 T CB 1.776 70.782 68.868 0.229 0.000 1.264 203 T HN 1.167 nan 8.240 nan 0.000 0.497 204 A N 2.231 125.206 122.820 0.258 0.000 2.324 204 A HA 0.755 5.075 4.320 -0.000 0.000 0.330 204 A C 0.522 178.118 177.584 0.019 0.000 1.165 204 A CA -0.413 51.714 52.037 0.151 0.000 0.813 204 A CB 0.669 19.710 19.000 0.068 0.000 1.197 204 A HN 1.275 nan 8.150 nan 0.000 0.484 205 S N 2.293 117.734 115.700 -0.432 0.000 2.573 205 S HA 0.212 4.682 4.470 -0.000 0.000 0.277 205 S C -1.907 172.497 174.600 -0.327 0.000 1.346 205 S CA -0.456 57.211 58.200 -0.887 0.000 1.034 205 S CB 0.184 62.798 63.200 -0.978 0.000 0.879 205 S HN 0.458 nan 8.310 nan 0.000 0.528 206 P HA -0.138 nan 4.420 nan 0.000 0.217 206 P C 0.825 178.062 177.300 -0.105 0.000 1.148 206 P CA 1.534 64.560 63.100 -0.124 0.000 0.828 206 P CB -0.150 31.470 31.700 -0.133 0.000 0.783 207 D N -1.969 118.351 120.400 -0.132 0.000 2.340 207 D HA 0.066 4.706 4.640 -0.000 0.000 0.220 207 D C 1.375 177.641 176.300 -0.058 0.000 1.039 207 D CA 0.619 54.573 54.000 -0.077 0.000 0.866 207 D CB -1.136 39.628 40.800 -0.061 0.000 0.913 207 D HN 0.192 nan 8.370 nan 0.000 0.523 208 G N 0.296 109.050 108.800 -0.078 0.000 2.166 208 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 208 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 208 G C 1.071 175.955 174.900 -0.026 0.000 0.986 208 G CA 1.246 46.322 45.100 -0.040 0.000 0.683 208 G HN 0.615 nan 8.290 nan 0.000 0.527 209 T N -2.283 112.243 114.554 -0.046 0.000 3.044 209 T HA 0.539 4.889 4.350 -0.000 0.000 0.255 209 T C 1.093 175.788 174.700 -0.007 0.000 1.073 209 T CA 0.728 62.821 62.100 -0.011 0.000 1.125 209 T CB 0.332 69.199 68.868 -0.001 0.000 0.908 209 T HN 0.445 nan 8.240 nan 0.000 0.480 210 L N 0.967 122.152 121.223 -0.063 0.000 2.330 210 L HA 0.652 4.992 4.340 -0.000 0.000 0.271 210 L C -0.679 176.203 176.870 0.019 0.000 1.013 210 L CA -1.377 53.448 54.840 -0.025 0.000 0.816 210 L CB 2.175 44.202 42.059 -0.053 0.000 1.287 210 L HN 0.100 nan 8.230 nan 0.000 0.435 211 I N 1.578 122.210 120.570 0.102 0.000 2.433 211 I HA 0.573 4.743 4.170 -0.000 0.000 0.292 211 I C -0.196 176.113 176.117 0.321 0.000 1.001 211 I CA -0.498 60.904 61.300 0.170 0.000 1.119 211 I CB 2.068 40.043 38.000 -0.042 0.000 1.289 211 I HN 0.627 nan 8.210 nan 0.000 0.438 212 A N 4.729 127.753 122.820 0.341 0.000 2.303 212 A HA 0.822 5.142 4.320 -0.000 0.000 0.320 212 A C -0.374 177.322 177.584 0.186 0.000 1.192 212 A CA -0.425 51.730 52.037 0.195 0.000 0.821 212 A CB 1.097 20.096 19.000 -0.002 0.000 1.188 212 A HN 0.711 nan 8.150 nan 0.000 0.492 213 S N 0.783 116.631 115.700 0.246 0.000 2.549 213 S HA 0.943 5.413 4.470 -0.000 0.000 0.280 213 S C -0.543 174.195 174.600 0.230 0.000 1.109 213 S CA -0.084 58.279 58.200 0.271 0.000 0.905 213 S CB 1.800 65.289 63.200 0.481 0.000 1.081 213 S HN 2.332 nan 8.310 nan 0.000 0.477 214 A N 0.749 123.588 122.820 0.032 0.000 2.608 214 A HA 1.013 5.333 4.320 -0.000 0.000 0.292 214 A C -0.028 177.462 177.584 -0.156 0.000 1.066 214 A CA -0.286 51.738 52.037 -0.021 0.000 0.676 214 A CB 0.927 19.911 19.000 -0.028 0.000 1.277 214 A HN 1.976 nan 8.150 nan 0.000 0.413 215 G N -0.078 108.625 108.800 -0.163 0.000 2.791 215 G HA2 0.441 4.401 3.960 -0.000 0.000 0.158 215 G HA3 0.441 4.401 3.960 -0.000 0.000 0.158 215 G C 0.587 175.365 174.900 -0.203 0.000 1.193 215 G CA 0.519 45.499 45.100 -0.201 0.000 1.032 215 G HN 0.919 nan 8.290 nan 0.000 0.557 216 K N 0.713 121.013 120.400 -0.166 0.000 2.044 216 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 216 K C 1.802 178.331 176.600 -0.119 0.000 1.049 216 K CA 2.754 58.950 56.287 -0.151 0.000 0.927 216 K CB -0.412 32.036 32.500 -0.087 0.000 0.713 216 K HN 0.480 nan 8.250 nan 0.000 0.443 217 D N -1.756 118.602 120.400 -0.069 0.000 2.349 217 D HA 0.088 4.728 4.640 -0.000 0.000 0.224 217 D C 1.035 177.308 176.300 -0.045 0.000 1.029 217 D CA 0.761 54.736 54.000 -0.041 0.000 0.879 217 D CB -0.258 40.538 40.800 -0.007 0.000 0.906 217 D HN 0.386 nan 8.370 nan 0.000 0.528 218 G N -0.116 108.639 108.800 -0.074 0.000 2.168 218 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.263 218 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.263 218 G C -0.129 174.748 174.900 -0.039 0.000 0.977 218 G CA 0.050 45.108 45.100 -0.070 0.000 0.659 218 G HN 0.379 nan 8.290 nan 0.000 0.533 219 E N 0.402 120.595 120.200 -0.012 0.000 2.180 219 E HA 0.477 4.827 4.350 -0.000 0.000 0.283 219 E C 1.114 177.719 176.600 0.008 0.000 1.061 219 E CA -0.111 56.281 56.400 -0.013 0.000 0.861 219 E CB 0.850 30.551 29.700 0.001 0.000 1.056 219 E HN 0.527 nan 8.360 nan 0.000 0.407 223 W N 2.453 123.622 121.300 -0.218 0.000 2.666 223 W HA 0.475 5.135 4.660 -0.000 0.000 0.334 223 W C 0.695 177.158 176.519 -0.094 0.000 1.051 223 W CA -0.443 56.802 57.345 -0.166 0.000 1.224 223 W CB 0.989 30.215 29.460 -0.389 0.000 1.405 223 W HN 0.410 nan 8.180 nan 0.000 0.513 224 N N 3.182 122.026 118.700 0.240 0.000 2.415 224 N HA 0.017 4.757 4.740 -0.000 0.000 0.246 224 N C 0.519 176.193 175.510 0.274 0.000 1.078 224 N CA -0.114 53.049 53.050 0.189 0.000 0.942 224 N CB 0.995 39.571 38.487 0.148 0.000 1.140 224 N HN 0.587 nan 8.380 nan 0.000 0.501 225 L N 5.592 126.930 121.223 0.192 0.000 1.976 225 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 225 L C 2.054 179.064 176.870 0.234 0.000 1.071 225 L CA 2.229 57.215 54.840 0.244 0.000 0.746 225 L CB -1.028 41.101 42.059 0.115 0.000 0.890 225 L HN 0.635 nan 8.230 nan 0.000 0.432 226 A N -0.646 122.256 122.820 0.138 0.000 1.933 226 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 226 A C 2.315 179.949 177.584 0.085 0.000 1.175 226 A CA 1.776 53.869 52.037 0.093 0.000 0.628 226 A CB -1.135 17.904 19.000 0.064 0.000 0.814 226 A HN 0.593 nan 8.150 nan 0.000 0.444 227 A N -1.256 121.627 122.820 0.106 0.000 2.169 227 A HA 0.200 4.520 4.320 -0.000 0.000 0.212 227 A C 1.040 178.675 177.584 0.086 0.000 1.153 227 A CA 0.868 52.955 52.037 0.085 0.000 0.756 227 A CB -0.425 18.628 19.000 0.088 0.000 0.813 227 A HN 0.511 nan 8.150 nan 0.000 0.471 228 K N -0.923 119.564 120.400 0.145 0.000 3.077 228 K HA -0.185 4.135 4.320 -0.000 0.000 0.264 228 K C -0.618 176.033 176.600 0.086 0.000 1.008 228 K CA 1.185 57.483 56.287 0.017 0.000 0.740 228 K CB -1.437 30.938 32.500 -0.207 0.000 1.273 228 K HN 0.588 nan 8.250 nan 0.000 0.477 229 K N -0.499 120.097 120.400 0.326 0.000 2.435 229 K HA 0.638 4.958 4.320 -0.000 0.000 0.251 229 K C -0.122 176.734 176.600 0.427 0.000 0.954 229 K CA -0.389 56.078 56.287 0.299 0.000 0.820 229 K CB 2.057 34.647 32.500 0.151 0.000 1.292 229 K HN 0.173 nan 8.250 nan 0.000 0.436 233 T N 2.825 117.371 114.554 -0.013 0.000 2.861 233 T HA 0.669 5.019 4.350 -0.000 0.000 0.287 233 T C -0.999 173.683 174.700 -0.029 0.000 1.003 233 T CA -0.675 61.345 62.100 -0.135 0.000 0.977 233 T CB 1.329 70.089 68.868 -0.181 0.000 0.996 233 T HN 0.648 nan 8.240 nan 0.000 0.448 234 L N 2.271 123.413 121.223 -0.135 0.000 2.296 234 L HA 0.461 4.801 4.340 -0.000 0.000 0.286 234 L C 0.296 177.044 176.870 -0.203 0.000 1.023 234 L CA -0.751 53.952 54.840 -0.228 0.000 0.812 234 L CB 1.589 43.306 42.059 -0.570 0.000 1.223 234 L HN 0.580 nan 8.230 nan 0.000 0.421 235 S N 2.063 117.711 115.700 -0.087 0.000 2.422 235 S HA 0.288 4.758 4.470 -0.000 0.000 0.283 235 S C 0.858 175.500 174.600 0.070 0.000 1.163 235 S CA -0.370 57.819 58.200 -0.018 0.000 1.054 235 S CB 1.444 64.647 63.200 0.005 0.000 0.967 235 S HN 0.759 nan 8.310 nan 0.000 0.499 236 A N 3.123 125.977 122.820 0.056 0.000 2.267 236 A HA 0.131 4.451 4.320 -0.000 0.000 0.213 236 A C 1.409 179.023 177.584 0.052 0.000 1.192 236 A CA 0.069 52.184 52.037 0.130 0.000 0.851 236 A CB -0.087 18.973 19.000 0.099 0.000 0.881 236 A HN 0.746 nan 8.150 nan 0.000 0.494 237 Q N -0.636 119.176 119.800 0.020 0.000 3.303 237 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 237 Q C -0.578 175.410 176.000 -0.020 0.000 2.771 237 Q CA 2.179 57.983 55.803 0.002 0.000 0.261 237 Q CB -1.789 26.955 28.738 0.010 0.000 0.203 237 Q HN 0.705 nan 8.270 nan 0.000 0.468 238 D N 1.269 121.651 120.400 -0.031 0.000 2.326 238 D HA 0.310 4.950 4.640 -0.000 0.000 0.248 238 D C 0.054 176.276 176.300 -0.131 0.000 1.001 238 D CA -0.504 53.460 54.000 -0.061 0.000 0.961 238 D CB 0.813 41.588 40.800 -0.041 0.000 1.183 238 D HN 0.188 nan 8.370 nan 0.000 0.502 239 E N 0.548 120.625 120.200 -0.206 0.000 2.652 239 E HA 0.041 4.391 4.350 -0.000 0.000 0.255 239 E C -0.878 175.375 176.600 -0.578 0.000 0.952 239 E CA -0.053 56.099 56.400 -0.414 0.000 0.947 239 E CB 0.539 29.909 29.700 -0.551 0.000 0.912 239 E HN 0.048 nan 8.360 nan 0.000 0.489 240 V N 6.560 126.185 119.914 -0.483 0.000 2.465 240 V HA 0.105 4.225 4.120 -0.000 0.000 0.279 240 V C 0.237 176.033 176.094 -0.496 0.000 1.045 240 V CA -0.103 61.979 62.300 -0.363 0.000 0.938 240 V CB 0.973 32.695 31.823 -0.167 0.000 0.986 240 V HN 0.710 nan 8.190 nan 0.000 0.467 241 F N 1.575 121.472 119.950 -0.088 0.000 2.653 241 F HA 0.315 4.842 4.527 -0.000 0.000 0.288 241 F C 1.207 176.981 175.800 -0.043 0.000 1.121 241 F CA 0.324 58.285 58.000 -0.065 0.000 1.384 241 F CB 0.583 39.529 39.000 -0.090 0.000 1.115 241 F HN 0.508 nan 8.300 nan 0.000 0.599 242 S N 0.147 115.909 115.700 0.104 0.000 2.533 242 S HA 0.710 5.180 4.470 -0.000 0.000 0.271 242 S C -1.453 173.157 174.600 0.016 0.000 1.143 242 S CA -0.537 57.696 58.200 0.054 0.000 0.891 242 S CB 0.888 64.114 63.200 0.043 0.000 1.105 242 S HN 0.030 nan 8.310 nan 0.000 0.468 243 L N 2.873 124.105 121.223 0.015 0.000 2.362 243 L HA 0.931 5.271 4.340 -0.000 0.000 0.271 243 L C -0.450 176.434 176.870 0.025 0.000 1.002 243 L CA -0.757 54.074 54.840 -0.015 0.000 0.818 243 L CB 2.065 44.090 42.059 -0.057 0.000 1.298 243 L HN 0.831 nan 8.230 nan 0.000 0.420 244 A N 2.829 125.677 122.820 0.046 0.000 2.497 244 A HA 0.628 4.948 4.320 -0.000 0.000 0.280 244 A C -1.158 176.623 177.584 0.329 0.000 1.065 244 A CA -0.424 51.750 52.037 0.229 0.000 0.781 244 A CB 0.512 19.694 19.000 0.302 0.000 1.289 244 A HN 0.428 nan 8.150 nan 0.000 0.415 245 F N 1.796 121.906 119.950 0.268 0.000 2.529 245 F HA 0.331 4.858 4.527 -0.000 0.000 0.365 245 F C 1.534 177.263 175.800 -0.119 0.000 1.102 245 F CA 0.959 59.035 58.000 0.125 0.000 1.271 245 F CB 1.248 40.277 39.000 0.048 0.000 1.120 245 F HN 0.579 nan 8.300 nan 0.000 0.579 246 S N 5.490 121.012 115.700 -0.296 0.000 2.549 246 S HA 0.113 4.583 4.470 -0.000 0.000 0.283 246 S C -1.116 173.203 174.600 -0.469 0.000 1.320 246 S CA -1.228 56.359 58.200 -1.022 0.000 1.058 246 S CB 0.752 63.310 63.200 -1.071 0.000 0.882 246 S HN 0.461 nan 8.310 nan 0.000 0.498 247 P HA -0.072 nan 4.420 nan 0.000 0.219 247 P C 0.410 177.556 177.300 -0.256 0.000 1.150 247 P CA 1.203 64.182 63.100 -0.201 0.000 0.814 247 P CB -0.089 31.554 31.700 -0.095 0.000 0.787 248 N N -1.913 116.581 118.700 -0.343 0.000 2.145 248 N HA 0.075 4.815 4.740 -0.000 0.000 0.219 248 N C 0.495 175.737 175.510 -0.447 0.000 1.266 248 N CA -0.121 52.728 53.050 -0.335 0.000 0.902 248 N CB 0.332 38.672 38.487 -0.244 0.000 1.078 248 N HN 0.023 nan 8.380 nan 0.000 0.513 249 R N -0.221 119.939 120.500 -0.567 0.000 2.778 249 R HA 0.322 4.662 4.340 -0.000 0.000 0.277 249 R C -0.910 175.107 176.300 -0.473 0.000 0.977 249 R CA -0.759 54.953 56.100 -0.646 0.000 0.950 249 R CB 1.210 30.821 30.300 -1.147 0.000 1.165 249 R HN -0.002 nan 8.270 nan 0.000 0.474 250 Y N 1.093 121.312 120.300 -0.136 0.000 2.889 250 Y HA 0.059 4.609 4.550 0.000 0.000 0.367 250 Y C -0.468 175.660 175.900 0.380 0.000 1.197 250 Y CA 0.079 58.244 58.100 0.108 0.000 1.993 250 Y CB -0.048 38.481 38.460 0.115 0.000 2.112 250 Y HN 0.234 nan 8.280 nan 0.000 0.413 251 W N 1.430 122.770 121.300 0.066 0.000 2.736 251 W HA 0.565 5.225 4.660 -0.000 0.000 0.335 251 W C -1.322 175.265 176.519 0.113 0.000 1.059 251 W CA -1.856 55.522 57.345 0.054 0.000 1.226 251 W CB 1.536 30.965 29.460 -0.052 0.000 1.416 251 W HN -0.160 nan 8.180 nan 0.000 0.505 252 L N 3.128 124.538 121.223 0.313 0.000 2.372 252 L HA 0.803 5.143 4.340 -0.000 0.000 0.273 252 L C -0.371 176.626 176.870 0.212 0.000 0.989 252 L CA -0.682 54.226 54.840 0.113 0.000 0.841 252 L CB 0.842 42.829 42.059 -0.120 0.000 1.225 252 L HN 0.429 nan 8.230 nan 0.000 0.414 253 A N 4.314 127.298 122.820 0.273 0.000 2.310 253 A HA 0.902 5.222 4.320 -0.000 0.000 0.299 253 A C -0.367 177.255 177.584 0.064 0.000 1.147 253 A CA 0.077 52.214 52.037 0.166 0.000 0.818 253 A CB 0.823 19.904 19.000 0.134 0.000 1.096 253 A HN 1.196 nan 8.150 nan 0.000 0.495 254 A N 1.595 124.434 122.820 0.032 0.000 2.385 254 A HA 0.681 5.001 4.320 -0.000 0.000 0.290 254 A C -0.006 177.559 177.584 -0.031 0.000 1.094 254 A CA 0.125 52.176 52.037 0.022 0.000 0.729 254 A CB 0.689 19.752 19.000 0.104 0.000 1.194 254 A HN 2.105 nan 8.150 nan 0.000 0.442 255 A N 2.684 125.480 122.820 -0.039 0.000 2.347 255 A HA 0.626 4.946 4.320 -0.000 0.000 0.287 255 A C 0.726 178.334 177.584 0.040 0.000 1.199 255 A CA 0.572 52.580 52.037 -0.048 0.000 0.851 255 A CB -0.416 18.542 19.000 -0.070 0.000 1.118 255 A HN 1.663 nan 8.150 nan 0.000 0.525 256 T N -1.103 113.459 114.554 0.014 0.000 2.927 256 T HA 0.621 4.971 4.350 -0.000 0.000 0.286 256 T C 1.080 175.803 174.700 0.038 0.000 1.040 256 T CA 0.008 62.121 62.100 0.021 0.000 1.010 256 T CB 1.461 70.309 68.868 -0.033 0.000 1.177 256 T HN 1.078 nan 8.240 nan 0.000 0.546 257 A N 0.310 123.129 122.820 -0.002 0.000 2.121 257 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 257 A C 2.114 179.716 177.584 0.029 0.000 1.154 257 A CA 1.789 53.752 52.037 -0.122 0.000 0.679 257 A CB -1.234 17.722 19.000 -0.072 0.000 0.795 257 A HN 1.145 nan 8.150 nan 0.000 0.458 258 T N -5.488 109.088 114.554 0.036 0.000 3.003 258 T HA 0.517 4.867 4.350 -0.000 0.000 0.261 258 T C 0.619 175.360 174.700 0.068 0.000 1.003 258 T CA 0.789 62.927 62.100 0.062 0.000 0.917 258 T CB 0.561 69.449 68.868 0.035 0.000 1.084 258 T HN 1.464 nan 8.240 nan 0.000 0.522 259 G N 0.812 109.637 108.800 0.041 0.000 2.337 259 G HA2 0.391 4.351 3.960 -0.000 0.000 0.298 259 G HA3 0.391 4.351 3.960 -0.000 0.000 0.298 259 G C -1.901 172.952 174.900 -0.079 0.000 1.335 259 G CA -1.119 43.986 45.100 0.009 0.000 0.875 259 G HN 0.326 nan 8.290 nan 0.000 0.579 260 I N 1.389 121.854 120.570 -0.175 0.000 2.291 260 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 260 I C 0.391 176.334 176.117 -0.291 0.000 1.050 260 I CA -0.397 60.750 61.300 -0.255 0.000 1.245 260 I CB 1.110 38.861 38.000 -0.414 0.000 1.405 260 I HN 0.148 nan 8.210 nan 0.000 0.478 261 K N 5.645 125.903 120.400 -0.235 0.000 2.276 261 K HA 0.425 4.745 4.320 -0.000 0.000 0.285 261 K C -0.744 175.609 176.600 -0.412 0.000 1.062 261 K CA -0.467 55.590 56.287 -0.383 0.000 0.918 261 K CB 1.784 34.052 32.500 -0.386 0.000 1.055 261 K HN 0.324 nan 8.250 nan 0.000 0.477 262 V N 5.491 125.091 119.914 -0.524 0.000 2.328 262 V HA 0.293 4.413 4.120 -0.000 0.000 0.278 262 V C -0.582 175.152 176.094 -0.601 0.000 1.021 262 V CA -0.724 61.331 62.300 -0.409 0.000 0.838 262 V CB 0.047 31.639 31.823 -0.385 0.000 0.999 262 V HN 0.522 nan 8.190 nan 0.000 0.447 263 F N 2.485 122.277 119.950 -0.265 0.000 2.408 263 F HA 0.457 4.984 4.527 -0.000 0.000 0.344 263 F C 0.861 176.442 175.800 -0.364 0.000 1.112 263 F CA -0.159 57.668 58.000 -0.288 0.000 1.096 263 F CB 1.842 40.758 39.000 -0.139 0.000 1.129 263 F HN 0.427 nan 8.300 nan 0.000 0.486 264 S N 4.198 119.647 115.700 -0.419 0.000 2.465 264 S HA 0.371 4.841 4.470 -0.000 0.000 0.279 264 S C 0.834 175.404 174.600 -0.051 0.000 1.201 264 S CA -0.680 57.322 58.200 -0.329 0.000 1.053 264 S CB 0.326 62.967 63.200 -0.932 0.000 0.953 264 S HN 0.702 nan 8.310 nan 0.000 0.488 265 L N 2.957 124.277 121.223 0.161 0.000 2.446 265 L HA 0.334 4.674 4.340 -0.000 0.000 0.219 265 L C 0.316 177.239 176.870 0.090 0.000 1.116 265 L CA 0.288 55.224 54.840 0.161 0.000 0.844 265 L CB -0.086 42.147 42.059 0.290 0.000 0.970 265 L HN 0.553 nan 8.230 nan 0.000 0.457 266 D N 0.317 120.780 120.400 0.104 0.000 2.323 266 D HA 0.301 4.941 4.640 -0.000 0.000 0.242 266 D C -2.485 173.887 176.300 0.120 0.000 1.347 266 D CA -1.339 52.673 54.000 0.019 0.000 0.988 266 D CB 1.622 42.290 40.800 -0.220 0.000 1.314 266 D HN -0.161 nan 8.370 nan 0.000 0.564 267 P HA 0.254 nan 4.420 nan 0.000 0.276 267 P C -0.534 176.880 177.300 0.189 0.000 1.261 267 P CA -0.598 62.600 63.100 0.164 0.000 0.800 267 P CB 0.555 32.371 31.700 0.193 0.000 1.066 268 Q N 1.221 121.086 119.800 0.109 0.000 2.286 268 Q HA 0.238 4.578 4.340 -0.000 0.000 0.265 268 Q C -0.605 175.516 176.000 0.202 0.000 1.080 268 Q CA 0.499 56.340 55.803 0.065 0.000 0.906 268 Q CB -0.204 28.506 28.738 -0.047 0.000 1.227 268 Q HN 0.564 nan 8.270 nan 0.000 0.409 269 Y N -0.772 119.554 120.300 0.042 0.000 2.741 269 Y HA 0.450 5.000 4.550 -0.000 0.000 0.339 269 Y C -1.879 174.006 175.900 -0.025 0.000 1.226 269 Y CA -1.540 56.566 58.100 0.011 0.000 1.072 269 Y CB 0.540 38.990 38.460 -0.016 0.000 1.331 269 Y HN 0.274 nan 8.280 nan 0.000 0.453 270 L N 2.698 123.945 121.223 0.040 0.000 2.268 270 L HA 0.450 4.790 4.340 -0.000 0.000 0.289 270 L C 0.246 176.998 176.870 -0.197 0.000 1.064 270 L CA -0.137 54.559 54.840 -0.240 0.000 0.824 270 L CB 0.869 42.783 42.059 -0.243 0.000 1.202 270 L HN 0.841 nan 8.230 nan 0.000 0.433 271 V N 3.232 122.858 119.914 -0.480 0.000 2.295 271 V HA -0.072 4.048 4.120 -0.000 0.000 0.246 271 V C 0.726 176.638 176.094 -0.304 0.000 1.049 271 V CA 1.749 63.789 62.300 -0.433 0.000 1.024 271 V CB -0.559 30.686 31.823 -0.963 0.000 0.648 271 V HN 0.915 nan 8.190 nan 0.000 0.447 272 D N -2.481 117.690 120.400 -0.382 0.000 2.742 272 D HA 0.213 4.853 4.640 -0.000 0.000 0.262 272 D C -2.010 174.084 176.300 -0.344 0.000 1.240 272 D CA -0.548 53.273 54.000 -0.298 0.000 0.752 272 D CB 1.788 42.430 40.800 -0.264 0.000 1.290 272 D HN 0.033 nan 8.370 nan 0.000 0.420 273 D N 1.913 122.153 120.400 -0.266 0.000 2.408 273 D HA 0.286 4.926 4.640 -0.000 0.000 0.261 273 D C -0.479 175.689 176.300 -0.221 0.000 1.190 273 D CA -0.299 53.551 54.000 -0.249 0.000 0.910 273 D CB 0.411 41.101 40.800 -0.183 0.000 1.097 273 D HN 0.294 nan 8.370 nan 0.000 0.522 274 L N 3.862 124.893 121.223 -0.320 0.000 2.456 274 L HA 0.337 4.677 4.340 -0.000 0.000 0.277 274 L C 0.716 177.496 176.870 -0.150 0.000 1.124 274 L CA 0.084 54.707 54.840 -0.361 0.000 0.880 274 L CB 0.321 41.834 42.059 -0.910 0.000 1.192 274 L HN 0.063 nan 8.230 nan 0.000 0.463 275 R N 3.909 124.396 120.500 -0.021 0.000 2.472 275 R HA 0.391 4.731 4.340 -0.000 0.000 0.294 275 R C -2.433 173.882 176.300 0.025 0.000 1.243 275 R CA -1.706 54.426 56.100 0.053 0.000 1.023 275 R CB 1.176 31.497 30.300 0.036 0.000 1.157 275 R HN 0.371 nan 8.270 nan 0.000 0.530 276 P HA 0.002 nan 4.420 nan 0.000 0.272 276 P C -0.618 176.357 177.300 -0.542 0.000 1.223 276 P CA -0.471 62.448 63.100 -0.303 0.000 0.784 276 P CB 0.762 32.133 31.700 -0.548 0.000 0.923 277 E N 1.268 121.205 120.200 -0.438 0.000 2.289 277 E HA 0.243 4.593 4.350 -0.000 0.000 0.278 277 E C -1.169 175.141 176.600 -0.483 0.000 1.032 277 E CA -0.375 55.833 56.400 -0.320 0.000 0.854 277 E CB 0.186 29.798 29.700 -0.146 0.000 1.046 277 E HN 0.237 nan 8.360 nan 0.000 0.409 278 F N 2.359 122.303 119.950 -0.009 0.000 2.427 278 F HA 0.404 4.931 4.527 -0.000 0.000 0.346 278 F C 0.478 176.384 175.800 0.178 0.000 1.120 278 F CA -0.952 57.069 58.000 0.035 0.000 1.033 278 F CB 1.757 40.686 39.000 -0.118 0.000 1.126 278 F HN 0.504 nan 8.300 nan 0.000 0.462 279 A N 2.829 125.860 122.820 0.352 0.000 2.544 279 A HA 0.472 4.792 4.320 -0.000 0.000 0.301 279 A C 1.062 178.738 177.584 0.153 0.000 1.368 279 A CA 0.487 52.642 52.037 0.196 0.000 1.045 279 A CB -1.121 17.945 19.000 0.110 0.000 1.129 279 A HN 1.439 nan 8.150 nan 0.000 0.540 280 G N 1.042 109.913 108.800 0.120 0.000 2.132 280 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.234 280 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.234 280 G C -0.140 174.712 174.900 -0.079 0.000 0.989 280 G CA 0.208 45.305 45.100 -0.006 0.000 0.676 280 G HN 0.655 nan 8.290 nan 0.000 0.522 281 Y N 0.743 121.073 120.300 0.050 0.000 2.335 281 Y HA 0.653 5.203 4.550 -0.000 0.000 0.323 281 Y C 1.139 177.053 175.900 0.023 0.000 1.224 281 Y CA 0.130 58.242 58.100 0.020 0.000 1.241 281 Y CB 1.445 39.898 38.460 -0.012 0.000 1.235 281 Y HN 0.188 nan 8.280 nan 0.000 0.492 282 S N 1.433 117.232 115.700 0.165 0.000 2.603 282 S HA 0.094 4.564 4.470 -0.000 0.000 0.268 282 S C 1.169 175.836 174.600 0.112 0.000 1.317 282 S CA -0.779 57.485 58.200 0.107 0.000 1.012 282 S CB 0.635 63.878 63.200 0.073 0.000 0.926 282 S HN 0.633 nan 8.310 nan 0.000 0.539 283 K N 2.553 123.004 120.400 0.084 0.000 2.103 283 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 283 K C 1.877 178.514 176.600 0.063 0.000 1.048 283 K CA 1.634 57.967 56.287 0.075 0.000 0.930 283 K CB -0.975 31.562 32.500 0.061 0.000 0.716 283 K HN 0.674 nan 8.250 nan 0.000 0.444 284 A N 0.210 123.066 122.820 0.060 0.000 2.218 284 A HA 0.257 4.577 4.320 -0.000 0.000 0.209 284 A C 1.860 179.474 177.584 0.050 0.000 1.168 284 A CA 0.954 53.024 52.037 0.055 0.000 0.804 284 A CB 0.022 19.055 19.000 0.054 0.000 0.834 284 A HN 0.222 nan 8.150 nan 0.000 0.482 285 A N -0.440 122.415 122.820 0.058 0.000 2.348 285 A HA 0.277 4.597 4.320 -0.000 0.000 0.224 285 A C 0.476 178.047 177.584 -0.023 0.000 1.227 285 A CA -0.290 51.787 52.037 0.067 0.000 0.885 285 A CB -0.079 19.002 19.000 0.136 0.000 0.933 285 A HN 0.489 nan 8.150 nan 0.000 0.506 286 E N 1.718 121.852 120.200 -0.110 0.000 2.465 286 E HA 0.127 4.477 4.350 -0.000 0.000 0.260 286 E C -2.302 173.882 176.600 -0.693 0.000 0.980 286 E CA -1.386 54.750 56.400 -0.440 0.000 0.927 286 E CB 0.278 29.863 29.700 -0.192 0.000 0.934 286 E HN 0.258 nan 8.360 nan 0.000 0.459 287 P HA 0.015 nan 4.420 nan 0.000 0.269 287 P C -1.102 175.792 177.300 -0.677 0.000 1.215 287 P CA 0.293 62.750 63.100 -1.072 0.000 0.780 287 P CB 0.512 31.479 31.700 -1.222 0.000 0.898 288 H N -0.716 118.144 119.070 -0.350 0.000 2.946 288 H HA 0.779 5.335 4.556 -0.000 0.000 0.365 288 H C -1.040 173.977 175.328 -0.517 0.000 1.197 288 H CA -1.624 54.300 56.048 -0.207 0.000 1.131 288 H CB 0.370 30.002 29.762 -0.218 0.000 1.849 288 H HN 0.389 nan 8.280 nan 0.000 0.555 289 A N 0.635 123.125 122.820 -0.550 0.000 2.401 289 A HA 0.483 4.803 4.320 -0.000 0.000 0.259 289 A C 0.877 178.192 177.584 -0.447 0.000 1.103 289 A CA 0.048 51.535 52.037 -0.917 0.000 0.789 289 A CB -0.081 18.398 19.000 -0.869 0.000 1.035 289 A HN 1.154 nan 8.150 nan 0.000 0.491 290 V N -0.138 119.531 119.914 -0.409 0.000 3.398 290 V HA 0.377 4.497 4.120 -0.000 0.000 0.298 290 V C 0.292 176.330 176.094 -0.093 0.000 1.496 290 V CA 0.639 62.774 62.300 -0.275 0.000 1.044 290 V CB -1.029 30.570 31.823 -0.373 0.000 0.880 290 V HN 1.131 nan 8.190 nan 0.000 0.443 291 S N 0.178 115.803 115.700 -0.125 0.000 2.541 291 S HA 0.885 5.355 4.470 -0.000 0.000 0.271 291 S C -1.263 173.299 174.600 -0.063 0.000 1.133 291 S CA -0.692 57.476 58.200 -0.053 0.000 0.876 291 S CB 2.518 65.699 63.200 -0.031 0.000 1.105 291 S HN 0.258 nan 8.310 nan 0.000 0.470 292 L N 0.779 121.985 121.223 -0.030 0.000 2.424 292 L HA 0.950 5.290 4.340 -0.000 0.000 0.258 292 L C -0.783 176.085 176.870 -0.002 0.000 0.995 292 L CA -0.961 53.847 54.840 -0.053 0.000 0.821 292 L CB 2.337 44.337 42.059 -0.099 0.000 1.383 292 L HN 1.096 nan 8.230 nan 0.000 0.410 293 A N 1.201 124.017 122.820 -0.007 0.000 2.513 293 A HA 0.602 4.922 4.320 -0.000 0.000 0.296 293 A C -2.199 175.465 177.584 0.132 0.000 1.052 293 A CA -0.461 51.639 52.037 0.104 0.000 0.714 293 A CB 0.723 19.800 19.000 0.128 0.000 1.279 293 A HN 0.619 nan 8.150 nan 0.000 0.397 294 W N 2.081 123.513 121.300 0.219 0.000 2.313 294 W HA 0.508 5.168 4.660 -0.000 0.000 0.328 294 W C 1.151 177.828 176.519 0.263 0.000 1.197 294 W CA 0.416 57.889 57.345 0.213 0.000 1.235 294 W CB 1.549 31.097 29.460 0.146 0.000 1.158 294 W HN 0.866 nan 8.180 nan 0.000 0.578 295 S N 1.324 117.354 115.700 0.550 0.000 2.584 295 S HA 0.307 4.777 4.470 -0.000 0.000 0.270 295 S C 1.135 175.923 174.600 0.313 0.000 1.346 295 S CA -0.146 58.322 58.200 0.447 0.000 1.018 295 S CB 1.269 64.716 63.200 0.411 0.000 0.899 295 S HN 0.718 nan 8.310 nan 0.000 0.542 296 A N 1.493 124.448 122.820 0.225 0.000 1.948 296 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 296 A C 1.745 179.394 177.584 0.108 0.000 1.177 296 A CA 1.874 54.000 52.037 0.149 0.000 0.636 296 A CB -1.082 17.988 19.000 0.116 0.000 0.815 296 A HN 1.000 nan 8.150 nan 0.000 0.449 297 D N -2.268 118.204 120.400 0.120 0.000 2.340 297 D HA 0.247 4.887 4.640 -0.000 0.000 0.220 297 D C 1.200 177.529 176.300 0.048 0.000 1.039 297 D CA 0.934 54.975 54.000 0.069 0.000 0.866 297 D CB -0.738 40.106 40.800 0.073 0.000 0.913 297 D HN 0.840 nan 8.370 nan 0.000 0.523 298 G N 0.465 109.334 108.800 0.115 0.000 2.155 298 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.257 298 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.257 298 G C 1.002 176.008 174.900 0.176 0.000 0.983 298 G CA 0.452 45.603 45.100 0.085 0.000 0.676 298 G HN 0.363 nan 8.290 nan 0.000 0.528 299 Q N -0.289 119.626 119.800 0.191 0.000 2.408 299 Q HA 0.144 4.484 4.340 -0.000 0.000 0.205 299 Q C 0.705 176.830 176.000 0.208 0.000 0.919 299 Q CA 1.132 57.041 55.803 0.177 0.000 0.932 299 Q CB 0.625 29.434 28.738 0.119 0.000 1.058 299 Q HN 0.555 nan 8.270 nan 0.000 0.517 300 T N 0.997 115.680 114.554 0.215 0.000 2.886 300 T HA 0.518 4.868 4.350 -0.000 0.000 0.292 300 T C -1.192 173.429 174.700 -0.131 0.000 1.012 300 T CA -0.540 61.539 62.100 -0.035 0.000 0.982 300 T CB 1.765 70.517 68.868 -0.193 0.000 1.018 300 T HN -0.050 nan 8.240 nan 0.000 0.451 301 L N 3.586 124.565 121.223 -0.406 0.000 2.349 301 L HA 0.708 5.048 4.340 -0.000 0.000 0.278 301 L C -1.697 174.869 176.870 -0.506 0.000 0.996 301 L CA -0.606 53.886 54.840 -0.579 0.000 0.825 301 L CB 0.397 41.971 42.059 -0.809 0.000 1.243 301 L HN 0.551 nan 8.230 nan 0.000 0.412 302 F N 4.092 123.939 119.950 -0.171 0.000 2.422 302 F HA 0.810 5.337 4.527 -0.000 0.000 0.333 302 F C 0.539 176.299 175.800 -0.066 0.000 1.095 302 F CA -0.379 57.557 58.000 -0.106 0.000 1.038 302 F CB 1.801 40.730 39.000 -0.118 0.000 1.156 302 F HN 0.622 nan 8.300 nan 0.000 0.483 303 A N 1.498 124.443 122.820 0.209 0.000 2.398 303 A HA 0.739 5.059 4.320 -0.000 0.000 0.301 303 A C -0.421 177.251 177.584 0.147 0.000 1.041 303 A CA -0.617 51.498 52.037 0.131 0.000 0.711 303 A CB 0.989 20.100 19.000 0.185 0.000 1.240 303 A HN 0.937 nan 8.150 nan 0.000 0.420 304 G N 0.561 109.359 108.800 -0.004 0.000 2.348 304 G HA2 0.563 4.523 3.960 -0.000 0.000 0.312 304 G HA3 0.563 4.523 3.960 -0.000 0.000 0.312 304 G C -0.982 173.841 174.900 -0.128 0.000 1.126 304 G CA -0.192 44.922 45.100 0.023 0.000 0.865 304 G HN 0.547 nan 8.290 nan 0.000 0.474 305 Y N -0.424 119.828 120.300 -0.080 0.000 2.621 305 Y HA 0.346 4.896 4.550 -0.000 0.000 0.334 305 Y C 1.880 177.574 175.900 -0.344 0.000 1.074 305 Y CA -0.363 57.627 58.100 -0.185 0.000 1.149 305 Y CB 2.299 40.700 38.460 -0.097 0.000 1.302 305 Y HN 0.615 nan 8.280 nan 0.000 0.501 306 T N -3.640 110.607 114.554 -0.513 0.000 3.160 306 T HA -0.083 4.267 4.350 -0.000 0.000 0.257 306 T C 0.369 174.817 174.700 -0.420 0.000 1.147 306 T CA 0.838 62.312 62.100 -1.044 0.000 1.064 306 T CB -0.378 67.475 68.868 -1.692 0.000 0.949 306 T HN 0.660 nan 8.240 nan 0.000 0.526 307 D N 0.763 121.058 120.400 -0.175 0.000 2.463 307 D HA 0.087 4.727 4.640 -0.000 0.000 0.224 307 D C 0.235 176.585 176.300 0.084 0.000 1.174 307 D CA -0.567 53.419 54.000 -0.023 0.000 0.829 307 D CB -0.642 40.118 40.800 -0.067 0.000 0.993 307 D HN 0.221 nan 8.370 nan 0.000 0.497 308 N N -1.161 117.607 118.700 0.114 0.000 2.909 308 N HA -0.137 4.603 4.740 -0.000 0.000 0.242 308 N C -0.662 174.958 175.510 0.183 0.000 0.975 308 N CA 0.823 53.977 53.050 0.174 0.000 0.921 308 N CB -1.765 36.835 38.487 0.188 0.000 1.112 308 N HN 0.279 nan 8.380 nan 0.000 0.581 309 V N 1.345 121.341 119.914 0.137 0.000 2.667 309 V HA 0.541 4.661 4.120 -0.000 0.000 0.308 309 V C 0.785 176.943 176.094 0.106 0.000 1.048 309 V CA -0.770 61.587 62.300 0.095 0.000 0.928 309 V CB 2.273 34.106 31.823 0.016 0.000 1.004 309 V HN 0.076 nan 8.190 nan 0.000 0.444 310 I N 4.203 124.777 120.570 0.008 0.000 2.336 310 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 310 I C 0.224 176.285 176.117 -0.093 0.000 0.991 310 I CA -0.389 60.904 61.300 -0.012 0.000 1.227 310 I CB 1.126 39.014 38.000 -0.186 0.000 1.366 310 I HN 0.496 nan 8.210 nan 0.000 0.466 311 R N 4.706 125.193 120.500 -0.020 0.000 2.604 311 R HA 0.751 5.091 4.340 -0.000 0.000 0.287 311 R C -1.269 174.803 176.300 -0.381 0.000 0.970 311 R CA -0.874 55.039 56.100 -0.311 0.000 0.946 311 R CB 2.442 32.460 30.300 -0.471 0.000 1.127 311 R HN 0.331 nan 8.270 nan 0.000 0.473 312 V N 2.440 121.925 119.914 -0.716 0.000 2.407 312 V HA 0.381 4.501 4.120 -0.000 0.000 0.291 312 V C -0.601 175.011 176.094 -0.802 0.000 1.018 312 V CA -0.905 60.937 62.300 -0.763 0.000 0.842 312 V CB 1.414 32.588 31.823 -1.082 0.000 0.996 312 V HN 0.620 nan 8.190 nan 0.000 0.426 313 W N 2.978 123.997 121.300 -0.469 0.000 2.551 313 W HA 0.616 5.276 4.660 0.000 0.000 0.330 313 W C -0.190 176.157 176.519 -0.286 0.000 1.063 313 W CA -0.635 56.524 57.345 -0.310 0.000 1.222 313 W CB 2.104 31.429 29.460 -0.225 0.000 1.349 313 W HN 0.486 nan 8.180 nan 0.000 0.536 314 Q N 1.141 120.976 119.800 0.058 0.000 2.365 314 Q HA 0.393 4.733 4.340 -0.000 0.000 0.269 314 Q C -0.122 175.973 176.000 0.159 0.000 1.061 314 Q CA -0.707 55.142 55.803 0.076 0.000 0.816 314 Q CB 3.124 31.897 28.738 0.059 0.000 1.325 314 Q HN 0.151 nan 8.270 nan 0.000 0.446 318 A N 0.000 122.859 122.820 0.064 0.000 2.254 318 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 318 A CA 0.000 52.088 52.037 0.084 0.000 0.836 318 A CB 0.000 19.047 19.000 0.078 0.000 0.831 318 A HN 0.000 nan 8.150 nan 0.000 0.486