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 2ewe_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATDTGGYAAT AGGNVTGAVS KTATSMQDIV NIIDAARLDA NGKKVKGGAY DATA SEQUENCE PLVITYTGNE DSLINAAAAN IcGQWSKDPR GVEIKEFTKG ITIIGANGSS DATA SEQUENCE ANFGIWIKKS SDVVVQNMRI GYLPGGAKDG DMIRVDDSPN VWVDHNELFA DATA SEQUENCE ANHEcDGTPD NDTTFESAVD IKGASNTVTV SYNYIHGVKK VGLDGSSSSD DATA SEQUENCE TGRNITYHHN YYNDVNAKLP LQRGGLVHAY NNLYTNITGS GLNVRQNGQA DATA SEQUENCE LIENNWFEKA INPVTSRYDG KNFGTWVLKG NNITKPADFS TYSITWTADT DATA SEQUENCE KPYVNADSWT STGTFPTVAY NYSPVSAQcV KDKLPGYAGV GKNLATLTST DATA SEQUENCE Ac VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 T N -2.061 112.493 114.554 0.001 0.000 3.129 2 T HA 0.305 4.668 4.350 0.022 0.000 0.267 2 T C -0.013 174.606 174.700 -0.136 0.000 1.018 2 T CA 0.603 62.682 62.100 -0.034 0.000 0.903 2 T CB -0.277 68.584 68.868 -0.013 0.000 1.067 2 T HN 0.641 nan 8.240 nan 0.000 0.549 3 D N 3.089 123.417 120.400 -0.121 0.000 2.363 3 D HA 0.106 4.759 4.640 0.022 0.000 0.263 3 D C 1.389 177.444 176.300 -0.409 0.000 1.258 3 D CA 0.511 54.408 54.000 -0.173 0.000 0.907 3 D CB 1.147 41.914 40.800 -0.054 0.000 1.107 3 D HN 0.392 nan 8.370 nan 0.000 0.495 4 T N 0.454 114.647 114.554 -0.603 0.000 3.023 4 T HA 0.305 4.668 4.350 0.022 0.000 0.253 4 T C 1.468 175.954 174.700 -0.356 0.000 1.038 4 T CA 0.296 61.717 62.100 -1.132 0.000 0.962 4 T CB 0.134 68.073 68.868 -1.548 0.000 1.018 4 T HN 0.573 nan 8.240 nan 0.000 0.521 5 G N 0.081 108.762 108.800 -0.198 0.000 2.143 5 G HA2 0.133 4.106 3.960 0.022 0.000 0.248 5 G HA3 0.133 4.106 3.960 0.022 0.000 0.248 5 G C 0.388 175.094 174.900 -0.323 0.000 0.991 5 G CA -0.140 44.919 45.100 -0.068 0.000 0.689 5 G HN 1.252 nan 8.290 nan 0.000 0.522 6 G N -2.441 105.920 108.800 -0.731 0.000 2.782 6 G HA2 0.566 4.539 3.960 0.022 0.000 0.304 6 G HA3 0.566 4.539 3.960 0.022 0.000 0.304 6 G C 0.303 174.413 174.900 -1.316 0.000 1.315 6 G CA 0.081 44.464 45.100 -1.196 0.000 0.791 6 G HN 0.098 nan 8.290 nan 0.000 0.519 7 Y N 0.539 120.495 120.300 -0.573 0.000 2.333 7 Y HA 0.214 4.777 4.550 0.022 0.000 0.290 7 Y C 2.274 178.098 175.900 -0.127 0.000 1.144 7 Y CA 1.058 59.069 58.100 -0.148 0.000 1.228 7 Y CB -0.262 38.242 38.460 0.073 0.000 0.985 7 Y HN 0.492 nan 8.280 nan 0.000 0.542 8 A N 0.524 123.314 122.820 -0.049 0.000 2.409 8 A HA 0.632 4.966 4.320 0.022 0.000 0.262 8 A C 0.045 177.538 177.584 -0.153 0.000 1.113 8 A CA 0.078 52.081 52.037 -0.058 0.000 0.790 8 A CB -0.140 18.834 19.000 -0.045 0.000 1.046 8 A HN 0.275 nan 8.150 nan 0.000 0.496 9 A N 2.645 125.422 122.820 -0.071 0.000 2.586 9 A HA 0.665 4.998 4.320 0.022 0.000 0.320 9 A C -0.132 177.432 177.584 -0.034 0.000 1.281 9 A CA -0.013 51.974 52.037 -0.083 0.000 0.775 9 A CB 0.557 19.543 19.000 -0.024 0.000 1.122 9 A HN 1.248 nan 8.150 nan 0.000 0.470 10 T N 0.216 114.743 114.554 -0.046 0.000 2.889 10 T HA 0.580 4.943 4.350 0.022 0.000 0.315 10 T C 0.232 174.992 174.700 0.100 0.000 1.291 10 T CA 0.505 62.634 62.100 0.049 0.000 1.028 10 T CB 1.552 70.480 68.868 0.101 0.000 1.235 10 T HN 1.178 nan 8.240 nan 0.000 0.491 11 A N 1.898 124.792 122.820 0.123 0.000 2.390 11 A HA 0.695 5.028 4.320 0.022 0.000 0.232 11 A C 1.529 179.214 177.584 0.169 0.000 1.233 11 A CA 1.009 53.139 52.037 0.155 0.000 0.907 11 A CB -0.949 18.117 19.000 0.111 0.000 0.967 11 A HN 1.976 nan 8.150 nan 0.000 0.512 12 G N -0.085 108.816 108.800 0.167 0.000 2.591 12 G HA2 -0.191 3.783 3.960 0.022 0.000 0.298 12 G HA3 -0.191 3.783 3.960 0.022 0.000 0.298 12 G C 1.254 176.235 174.900 0.136 0.000 1.195 12 G CA 0.309 45.500 45.100 0.152 0.000 0.989 12 G HN 1.315 nan 8.290 nan 0.000 0.551 13 G N 0.096 108.968 108.800 0.119 0.000 2.777 13 G HA2 0.127 4.100 3.960 0.022 0.000 0.211 13 G HA3 0.127 4.100 3.960 0.022 0.000 0.211 13 G C 0.816 175.780 174.900 0.107 0.000 1.149 13 G CA 0.767 45.941 45.100 0.123 0.000 0.785 13 G HN 0.608 nan 8.290 nan 0.000 0.536 14 N N 1.418 120.176 118.700 0.097 0.000 3.193 14 N HA 0.163 4.917 4.740 0.022 0.000 0.312 14 N C -0.041 175.518 175.510 0.082 0.000 1.261 14 N CA 0.235 53.335 53.050 0.083 0.000 1.208 14 N CB 0.677 39.212 38.487 0.080 0.000 1.471 14 N HN 0.277 nan 8.380 nan 0.000 0.548 15 V N -2.600 117.364 119.914 0.083 0.000 3.156 15 V HA 0.516 4.649 4.120 0.022 0.000 0.311 15 V C 0.600 176.734 176.094 0.066 0.000 1.208 15 V CA -0.947 61.398 62.300 0.075 0.000 1.063 15 V CB 1.120 32.993 31.823 0.084 0.000 1.098 15 V HN 0.032 nan 8.190 nan 0.000 0.452 16 T N 1.631 116.219 114.554 0.057 0.000 2.928 16 T HA 0.463 4.826 4.350 0.022 0.000 0.305 16 T C 1.200 175.933 174.700 0.055 0.000 1.035 16 T CA 1.255 63.384 62.100 0.048 0.000 1.145 16 T CB 0.279 69.171 68.868 0.040 0.000 0.963 16 T HN 2.265 nan 8.240 nan 0.000 0.545 17 G N 1.478 110.303 108.800 0.042 0.000 2.159 17 G HA2 -0.072 3.901 3.960 0.022 0.000 0.256 17 G HA3 -0.072 3.901 3.960 0.022 0.000 0.256 17 G C 0.273 175.205 174.900 0.052 0.000 0.977 17 G CA -0.086 45.039 45.100 0.041 0.000 0.652 17 G HN 1.190 nan 8.290 nan 0.000 0.531 18 A N -0.666 122.191 122.820 0.062 0.000 2.386 18 A HA 0.703 5.036 4.320 0.022 0.000 0.248 18 A C 0.395 177.992 177.584 0.022 0.000 1.082 18 A CA 0.448 52.537 52.037 0.086 0.000 0.789 18 A CB 1.100 20.155 19.000 0.092 0.000 1.025 18 A HN 1.177 nan 8.150 nan 0.000 0.490 19 V N 1.740 121.679 119.914 0.041 0.000 2.495 19 V HA 0.411 4.544 4.120 0.022 0.000 0.298 19 V C 0.112 176.228 176.094 0.037 0.000 1.031 19 V CA -0.440 61.838 62.300 -0.036 0.000 0.871 19 V CB 1.873 33.577 31.823 -0.197 0.000 0.988 19 V HN 0.887 nan 8.190 nan 0.000 0.432 20 S N 5.188 120.896 115.700 0.012 0.000 2.457 20 S HA 0.622 5.105 4.470 0.022 0.000 0.289 20 S C -0.420 174.194 174.600 0.023 0.000 1.163 20 S CA -0.833 57.381 58.200 0.023 0.000 1.078 20 S CB 0.869 64.076 63.200 0.012 0.000 0.987 20 S HN 0.544 nan 8.310 nan 0.000 0.482 21 K N 1.975 122.394 120.400 0.032 0.000 2.422 21 K HA 0.495 4.828 4.320 0.022 0.000 0.251 21 K C -0.806 175.811 176.600 0.027 0.000 0.933 21 K CA -0.600 55.706 56.287 0.031 0.000 0.798 21 K CB 2.139 34.666 32.500 0.045 0.000 1.238 21 K HN 0.458 nan 8.250 nan 0.000 0.428 22 T N 1.156 115.723 114.554 0.020 0.000 2.795 22 T HA 0.556 4.919 4.350 0.022 0.000 0.282 22 T C -0.604 174.111 174.700 0.025 0.000 0.980 22 T CA -0.562 61.548 62.100 0.017 0.000 1.012 22 T CB 1.232 70.098 68.868 -0.003 0.000 0.936 22 T HN 0.555 nan 8.240 nan 0.000 0.457 23 A N 2.205 125.055 122.820 0.050 0.000 2.304 23 A HA 0.568 4.901 4.320 0.022 0.000 0.314 23 A C 1.183 178.790 177.584 0.039 0.000 1.187 23 A CA -0.735 51.350 52.037 0.079 0.000 0.810 23 A CB 0.561 19.657 19.000 0.159 0.000 1.183 23 A HN 0.872 nan 8.150 nan 0.000 0.487 24 T N -1.010 113.543 114.554 -0.002 0.000 3.129 24 T HA 0.336 4.699 4.350 0.022 0.000 0.251 24 T C 0.643 175.328 174.700 -0.025 0.000 1.117 24 T CA 0.746 62.802 62.100 -0.074 0.000 1.034 24 T CB -0.641 68.197 68.868 -0.050 0.000 0.968 24 T HN 1.552 nan 8.240 nan 0.000 0.526 25 S N -0.761 115.014 115.700 0.125 0.000 2.661 25 S HA 0.448 4.931 4.470 0.022 0.000 0.268 25 S C 0.683 175.388 174.600 0.176 0.000 1.162 25 S CA -0.591 57.742 58.200 0.222 0.000 0.817 25 S CB 1.000 64.241 63.200 0.068 0.000 1.141 25 S HN 0.065 nan 8.310 nan 0.000 0.477 26 M N 0.444 119.992 119.600 -0.086 0.000 2.086 26 M HA -0.104 4.390 4.480 0.022 0.000 0.261 26 M C 2.134 178.220 176.300 -0.357 0.000 1.067 26 M CA 2.283 57.214 55.300 -0.615 0.000 1.116 26 M CB -0.501 31.393 32.600 -1.177 0.000 1.348 26 M HN 0.887 nan 8.290 nan 0.000 0.407 27 Q N 0.873 120.544 119.800 -0.215 0.000 2.124 27 Q HA -0.201 4.152 4.340 0.022 0.000 0.202 27 Q C 1.284 177.229 176.000 -0.091 0.000 0.977 27 Q CA 2.269 57.987 55.803 -0.142 0.000 0.850 27 Q CB -0.392 28.290 28.738 -0.093 0.000 0.901 27 Q HN 0.551 nan 8.270 nan 0.000 0.429 28 D N -0.515 119.854 120.400 -0.051 0.000 2.144 28 D HA -0.115 4.538 4.640 0.022 0.000 0.199 28 D C 1.774 178.060 176.300 -0.023 0.000 0.984 28 D CA 1.121 55.111 54.000 -0.017 0.000 0.834 28 D CB -0.133 40.678 40.800 0.018 0.000 0.955 28 D HN 0.366 nan 8.370 nan 0.000 0.465 29 I N 0.175 120.719 120.570 -0.042 0.000 2.179 29 I HA -0.236 3.947 4.170 0.022 0.000 0.242 29 I C 2.377 178.437 176.117 -0.094 0.000 1.088 29 I CA 0.626 61.889 61.300 -0.062 0.000 1.357 29 I CB -0.324 37.610 38.000 -0.109 0.000 1.051 29 I HN -0.096 nan 8.210 nan 0.000 0.409 30 V N 1.404 121.240 119.914 -0.129 0.000 2.287 30 V HA -0.331 3.802 4.120 0.022 0.000 0.248 30 V C 1.994 178.052 176.094 -0.060 0.000 1.053 30 V CA 2.548 64.782 62.300 -0.109 0.000 1.027 30 V CB -1.047 30.698 31.823 -0.131 0.000 0.646 30 V HN 0.492 nan 8.190 nan 0.000 0.447 31 N N -0.228 118.444 118.700 -0.047 0.000 2.188 31 N HA -0.082 4.671 4.740 0.022 0.000 0.184 31 N C 1.850 177.358 175.510 -0.002 0.000 1.018 31 N CA 1.218 54.256 53.050 -0.020 0.000 0.858 31 N CB -0.178 38.300 38.487 -0.015 0.000 0.989 31 N HN 0.413 nan 8.380 nan 0.000 0.426 32 I N 1.019 121.585 120.570 -0.006 0.000 2.226 32 I HA -0.231 3.953 4.170 0.022 0.000 0.245 32 I C 1.959 178.082 176.117 0.010 0.000 1.100 32 I CA 1.079 62.387 61.300 0.013 0.000 1.374 32 I CB -0.116 37.889 38.000 0.009 0.000 1.057 32 I HN 0.151 nan 8.210 nan 0.000 0.413 33 I N 0.142 120.691 120.570 -0.035 0.000 2.315 33 I HA -0.274 3.909 4.170 0.022 0.000 0.248 33 I C 2.123 178.268 176.117 0.047 0.000 1.117 33 I CA 1.152 62.420 61.300 -0.052 0.000 1.404 33 I CB -0.428 37.499 38.000 -0.121 0.000 1.071 33 I HN 0.235 nan 8.210 nan 0.000 0.419 34 D N 1.155 121.571 120.400 0.028 0.000 2.084 34 D HA -0.161 4.492 4.640 0.022 0.000 0.194 34 D C 2.254 178.581 176.300 0.044 0.000 0.990 34 D CA 1.731 55.754 54.000 0.038 0.000 0.826 34 D CB 0.003 40.813 40.800 0.018 0.000 0.971 34 D HN 0.319 nan 8.370 nan 0.000 0.453 35 A N 0.844 123.693 122.820 0.048 0.000 1.972 35 A HA -0.038 4.295 4.320 0.022 0.000 0.219 35 A C 2.180 179.810 177.584 0.077 0.000 1.169 35 A CA 1.890 53.966 52.037 0.065 0.000 0.635 35 A CB -0.442 18.604 19.000 0.077 0.000 0.810 35 A HN 0.239 nan 8.150 nan 0.000 0.446 36 A N -0.640 122.225 122.820 0.075 0.000 2.239 36 A HA 0.026 4.359 4.320 0.022 0.000 0.209 36 A C 1.964 179.435 177.584 -0.189 0.000 1.171 36 A CA 0.722 52.734 52.037 -0.042 0.000 0.768 36 A CB -0.328 18.741 19.000 0.116 0.000 0.790 36 A HN 0.548 nan 8.150 nan 0.000 0.478 37 R N -0.868 119.606 120.500 -0.043 0.000 2.300 37 R HA 0.288 4.641 4.340 0.022 0.000 0.199 37 R C -0.418 175.824 176.300 -0.097 0.000 0.920 37 R CA 0.024 56.071 56.100 -0.088 0.000 1.046 37 R CB 0.017 30.312 30.300 -0.008 0.000 0.984 37 R HN 0.385 nan 8.270 nan 0.000 0.493 38 L N 1.873 123.060 121.223 -0.060 0.000 2.322 38 L HA 0.242 4.595 4.340 0.022 0.000 0.279 38 L C -0.017 176.862 176.870 0.015 0.000 1.036 38 L CA -1.105 53.726 54.840 -0.015 0.000 0.807 38 L CB 1.192 43.263 42.059 0.020 0.000 1.226 38 L HN 0.039 nan 8.230 nan 0.000 0.433 39 D N 1.745 122.159 120.400 0.023 0.000 2.440 39 D HA 0.198 4.851 4.640 0.022 0.000 0.269 39 D C 1.056 177.401 176.300 0.075 0.000 1.249 39 D CA -0.184 53.852 54.000 0.060 0.000 1.055 39 D CB 0.668 41.489 40.800 0.036 0.000 1.104 39 D HN 0.499 nan 8.370 nan 0.000 0.561 40 A N -0.483 122.381 122.820 0.074 0.000 2.076 40 A HA -0.192 4.141 4.320 0.022 0.000 0.220 40 A C 1.459 179.068 177.584 0.041 0.000 1.160 40 A CA 1.171 53.243 52.037 0.059 0.000 0.653 40 A CB -0.718 18.310 19.000 0.047 0.000 0.801 40 A HN 0.530 nan 8.150 nan 0.000 0.455 41 N N -1.019 117.702 118.700 0.034 0.000 2.270 41 N HA 0.193 4.946 4.740 0.022 0.000 0.198 41 N C 1.054 176.578 175.510 0.022 0.000 1.117 41 N CA 0.892 53.957 53.050 0.024 0.000 0.845 41 N CB 0.507 39.005 38.487 0.019 0.000 0.980 41 N HN 0.593 nan 8.380 nan 0.000 0.486 42 G N 0.810 109.627 108.800 0.028 0.000 2.148 42 G HA2 -0.288 3.685 3.960 0.022 0.000 0.254 42 G HA3 -0.288 3.685 3.960 0.022 0.000 0.254 42 G C 0.189 175.098 174.900 0.015 0.000 0.981 42 G CA 0.138 45.252 45.100 0.023 0.000 0.670 42 G HN 0.310 nan 8.290 nan 0.000 0.528 43 K N 0.642 121.049 120.400 0.011 0.000 2.130 43 K HA 0.393 4.726 4.320 0.022 0.000 0.268 43 K C 0.547 177.143 176.600 -0.007 0.000 0.983 43 K CA -0.717 55.572 56.287 0.003 0.000 0.893 43 K CB 0.731 33.232 32.500 0.002 0.000 1.066 43 K HN 0.191 nan 8.250 nan 0.000 0.450 44 K N 2.392 122.784 120.400 -0.013 0.000 2.382 44 K HA 0.082 4.415 4.320 0.022 0.000 0.275 44 K C -0.951 175.624 176.600 -0.042 0.000 1.009 44 K CA -0.225 56.045 56.287 -0.027 0.000 0.970 44 K CB 0.670 33.157 32.500 -0.021 0.000 0.934 44 K HN 0.238 nan 8.250 nan 0.000 0.479 45 V N 5.191 125.062 119.914 -0.072 0.000 2.448 45 V HA 0.180 4.313 4.120 0.022 0.000 0.295 45 V C -0.052 175.970 176.094 -0.120 0.000 1.025 45 V CA -0.903 61.343 62.300 -0.089 0.000 0.859 45 V CB 1.405 33.161 31.823 -0.111 0.000 0.988 45 V HN 0.765 nan 8.190 nan 0.000 0.431 46 K N 3.071 123.414 120.400 -0.096 0.000 2.447 46 K HA 0.319 4.653 4.320 0.022 0.000 0.281 46 K C 1.203 177.708 176.600 -0.159 0.000 1.031 46 K CA 1.183 57.409 56.287 -0.101 0.000 1.019 46 K CB 0.179 32.640 32.500 -0.065 0.000 0.918 46 K HN 1.158 nan 8.250 nan 0.000 0.476 47 G N 2.288 110.971 108.800 -0.195 0.000 2.179 47 G HA2 -0.200 3.773 3.960 0.022 0.000 0.260 47 G HA3 -0.200 3.773 3.960 0.022 0.000 0.260 47 G C 0.417 174.924 174.900 -0.654 0.000 0.977 47 G CA 0.113 45.035 45.100 -0.298 0.000 0.641 47 G HN 1.463 nan 8.290 nan 0.000 0.533 48 G N -2.093 106.340 108.800 -0.611 0.000 2.650 48 G HA2 0.453 4.426 3.960 0.022 0.000 0.686 48 G HA3 0.453 4.426 3.960 0.022 0.000 0.686 48 G C 0.667 175.255 174.900 -0.521 0.000 1.205 48 G CA 0.735 45.322 45.100 -0.854 0.000 0.781 48 G HN 1.826 nan 8.290 nan 0.000 0.648 49 A N 0.562 123.074 122.820 -0.512 0.000 2.021 49 A HA 0.597 4.931 4.320 0.022 0.000 0.216 49 A C 0.732 178.159 177.584 -0.262 0.000 1.163 49 A CA 2.401 54.200 52.037 -0.398 0.000 0.676 49 A CB -0.209 18.546 19.000 -0.408 0.000 0.818 49 A HN 2.205 nan 8.150 nan 0.000 0.453 50 Y N -5.560 114.744 120.300 0.007 0.000 2.702 50 Y HA 0.617 5.180 4.550 0.022 0.000 0.336 50 Y C -3.555 172.435 175.900 0.149 0.000 1.203 50 Y CA -3.852 54.280 58.100 0.054 0.000 1.072 50 Y CB -0.212 38.285 38.460 0.062 0.000 1.327 50 Y HN -0.215 nan 8.280 nan 0.000 0.456 51 P HA 0.321 nan 4.420 nan 0.000 0.269 51 P C -0.971 176.557 177.300 0.380 0.000 1.215 51 P CA 0.042 63.343 63.100 0.334 0.000 0.780 51 P CB 0.746 32.574 31.700 0.213 0.000 0.898 52 L N 1.794 123.191 121.223 0.290 0.000 2.431 52 L HA 0.479 4.833 4.340 0.022 0.000 0.266 52 L C -1.183 175.738 176.870 0.085 0.000 0.978 52 L CA -1.016 53.936 54.840 0.187 0.000 0.822 52 L CB 2.415 44.527 42.059 0.088 0.000 1.310 52 L HN 0.014 nan 8.230 nan 0.000 0.409 53 V N 5.062 125.017 119.914 0.068 0.000 2.380 53 V HA 0.414 4.547 4.120 0.022 0.000 0.286 53 V C -0.099 176.013 176.094 0.029 0.000 1.015 53 V CA -0.297 62.027 62.300 0.041 0.000 0.834 53 V CB 1.674 33.523 31.823 0.044 0.000 1.009 53 V HN 0.473 nan 8.190 nan 0.000 0.428 54 I N 3.880 124.459 120.570 0.015 0.000 2.312 54 I HA 0.329 4.513 4.170 0.022 0.000 0.290 54 I C 0.356 176.502 176.117 0.048 0.000 1.008 54 I CA -0.067 61.248 61.300 0.025 0.000 1.226 54 I CB 1.559 39.565 38.000 0.009 0.000 1.371 54 I HN 0.440 nan 8.210 nan 0.000 0.468 55 T N 5.917 120.502 114.554 0.051 0.000 2.727 55 T HA 0.173 4.536 4.350 0.022 0.000 0.298 55 T C -0.548 174.213 174.700 0.100 0.000 0.942 55 T CA -0.152 61.984 62.100 0.059 0.000 0.997 55 T CB 0.063 68.945 68.868 0.023 0.000 0.917 55 T HN 0.286 nan 8.240 nan 0.000 0.487 56 Y N 3.695 123.997 120.300 0.003 0.000 2.350 56 Y HA 0.375 4.938 4.550 0.022 0.000 0.340 56 Y C 1.305 177.215 175.900 0.016 0.000 1.006 56 Y CA -0.701 57.412 58.100 0.022 0.000 1.166 56 Y CB 0.879 39.368 38.460 0.049 0.000 1.168 56 Y HN 0.680 nan 8.280 nan 0.000 0.502 57 T N 1.387 115.639 114.554 -0.503 0.000 3.044 57 T HA 0.355 4.719 4.350 0.022 0.000 0.260 57 T C 0.813 175.157 174.700 -0.592 0.000 1.019 57 T CA 0.101 61.942 62.100 -0.431 0.000 0.921 57 T CB -0.336 68.407 68.868 -0.209 0.000 1.053 57 T HN 0.775 nan 8.240 nan 0.000 0.533 58 G N 1.331 109.440 108.800 -1.152 0.000 2.569 58 G HA2 0.389 4.362 3.960 0.022 0.000 0.249 58 G HA3 0.389 4.362 3.960 0.022 0.000 0.249 58 G C -0.612 174.083 174.900 -0.341 0.000 1.216 58 G CA -0.575 44.140 45.100 -0.642 0.000 0.845 58 G HN 0.413 nan 8.290 nan 0.000 0.568 59 N N 0.015 118.682 118.700 -0.056 0.000 2.430 59 N HA 0.141 4.895 4.740 0.022 0.000 0.290 59 N C -0.670 174.893 175.510 0.087 0.000 1.063 59 N CA -0.358 52.711 53.050 0.032 0.000 0.883 59 N CB 1.910 40.394 38.487 -0.005 0.000 1.465 59 N HN 0.549 nan 8.380 nan 0.000 0.493 60 E N 2.190 122.463 120.200 0.123 0.000 2.815 60 E HA 0.092 4.456 4.350 0.022 0.000 0.211 60 E C -0.260 176.388 176.600 0.080 0.000 1.004 60 E CA -0.375 56.091 56.400 0.111 0.000 1.173 60 E CB 0.593 30.383 29.700 0.149 0.000 1.163 60 E HN 0.497 nan 8.360 nan 0.000 0.449 61 D N 0.940 121.383 120.400 0.071 0.000 2.133 61 D HA -0.193 4.460 4.640 0.022 0.000 0.195 61 D C 2.165 178.494 176.300 0.049 0.000 0.997 61 D CA 1.807 55.848 54.000 0.069 0.000 0.840 61 D CB -0.128 40.706 40.800 0.055 0.000 0.947 61 D HN 0.240 nan 8.370 nan 0.000 0.452 62 S N 0.068 115.790 115.700 0.036 0.000 2.382 62 S HA -0.119 4.364 4.470 0.022 0.000 0.228 62 S C 2.216 176.827 174.600 0.018 0.000 1.027 62 S CA 0.663 58.876 58.200 0.021 0.000 0.991 62 S CB -0.641 62.569 63.200 0.017 0.000 0.823 62 S HN 0.263 nan 8.310 nan 0.000 0.469 63 L N 0.526 121.769 121.223 0.033 0.000 2.109 63 L HA 0.095 4.449 4.340 0.022 0.000 0.207 63 L C 2.618 179.503 176.870 0.024 0.000 1.086 63 L CA 1.027 55.887 54.840 0.032 0.000 0.760 63 L CB -0.509 41.583 42.059 0.054 0.000 0.910 63 L HN 0.303 nan 8.230 nan 0.000 0.437 64 I N 0.040 120.631 120.570 0.034 0.000 2.252 64 I HA -0.262 3.921 4.170 0.022 0.000 0.245 64 I C 2.122 178.207 176.117 -0.054 0.000 1.102 64 I CA 1.046 62.369 61.300 0.038 0.000 1.385 64 I CB -0.376 37.696 38.000 0.120 0.000 1.064 64 I HN 0.352 nan 8.210 nan 0.000 0.414 65 N N 1.220 119.899 118.700 -0.033 0.000 2.142 65 N HA -0.089 4.664 4.740 0.022 0.000 0.186 65 N C 1.905 177.349 175.510 -0.109 0.000 1.023 65 N CA 1.539 54.541 53.050 -0.079 0.000 0.852 65 N CB -0.367 38.105 38.487 -0.026 0.000 0.998 65 N HN 0.323 nan 8.380 nan 0.000 0.424 66 A N 1.023 123.804 122.820 -0.064 0.000 1.898 66 A HA 0.074 4.407 4.320 0.022 0.000 0.216 66 A C 2.363 179.906 177.584 -0.068 0.000 1.181 66 A CA 1.795 53.800 52.037 -0.052 0.000 0.620 66 A CB -0.811 18.175 19.000 -0.023 0.000 0.819 66 A HN 0.297 nan 8.150 nan 0.000 0.442 67 A N 0.036 122.814 122.820 -0.069 0.000 1.883 67 A HA 0.119 4.453 4.320 0.022 0.000 0.217 67 A C 2.496 179.995 177.584 -0.143 0.000 1.186 67 A CA 2.189 54.209 52.037 -0.029 0.000 0.624 67 A CB -1.090 17.950 19.000 0.067 0.000 0.822 67 A HN 1.132 nan 8.150 nan 0.000 0.444 68 A N -0.494 122.016 122.820 -0.517 0.000 2.019 68 A HA 0.203 4.536 4.320 0.022 0.000 0.219 68 A C 2.260 179.686 177.584 -0.264 0.000 1.164 68 A CA 1.826 53.378 52.037 -0.808 0.000 0.644 68 A CB -0.703 17.616 19.000 -1.135 0.000 0.805 68 A HN 1.100 nan 8.150 nan 0.000 0.449 69 A N -1.263 121.459 122.820 -0.162 0.000 2.208 69 A HA 0.153 4.487 4.320 0.022 0.000 0.209 69 A C 0.905 178.470 177.584 -0.031 0.000 1.161 69 A CA 1.055 53.047 52.037 -0.075 0.000 0.782 69 A CB -0.229 18.735 19.000 -0.061 0.000 0.816 69 A HN 0.462 nan 8.150 nan 0.000 0.477 70 N N -0.436 118.256 118.700 -0.012 0.000 2.732 70 N HA 0.121 4.874 4.740 0.022 0.000 0.230 70 N C 0.526 176.075 175.510 0.066 0.000 1.487 70 N CA -0.085 52.977 53.050 0.019 0.000 0.765 70 N CB -0.278 38.210 38.487 0.001 0.000 1.384 70 N HN 0.279 nan 8.380 nan 0.000 0.530 71 I N -2.245 118.404 120.570 0.132 0.000 2.264 71 I HA -0.182 4.001 4.170 0.022 0.000 0.248 71 I C 1.185 177.380 176.117 0.130 0.000 1.111 71 I CA 1.153 62.611 61.300 0.263 0.000 1.382 71 I CB -0.524 37.756 38.000 0.467 0.000 1.060 71 I HN 0.192 nan 8.210 nan 0.000 0.418 72 c N 2.263 120.943 118.600 0.135 0.000 2.485 72 c HA 0.147 4.730 4.570 0.022 0.000 0.283 72 c C 2.579 176.711 174.090 0.071 0.000 1.478 72 c CA 0.615 57.050 56.329 0.177 0.000 1.741 72 c CB -1.968 40.664 42.510 0.203 0.000 1.675 72 c HN 0.789 nan 8.230 nan 0.000 0.573 73 G N -0.778 108.006 108.800 -0.026 0.000 2.939 73 G HA2 -0.026 3.947 3.960 0.022 0.000 0.210 73 G HA3 -0.026 3.947 3.960 0.022 0.000 0.210 73 G C 1.638 176.412 174.900 -0.210 0.000 1.160 73 G CA 0.127 45.139 45.100 -0.146 0.000 0.770 73 G HN 0.435 nan 8.290 nan 0.000 0.543 74 Q N 0.492 120.210 119.800 -0.136 0.000 2.049 74 Q HA -0.074 4.279 4.340 0.022 0.000 0.198 74 Q C 2.431 178.350 176.000 -0.135 0.000 0.971 74 Q CA 1.167 56.904 55.803 -0.111 0.000 0.833 74 Q CB -0.575 28.126 28.738 -0.062 0.000 0.896 74 Q HN 0.912 nan 8.270 nan 0.000 0.434 75 W N 1.527 122.701 121.300 -0.211 0.000 2.331 75 W HA -0.167 4.508 4.660 0.024 0.000 0.291 75 W C 1.460 177.934 176.519 -0.074 0.000 1.214 75 W CA 1.562 58.812 57.345 -0.158 0.000 1.228 75 W CB -1.152 28.203 29.460 -0.177 0.000 1.135 75 W HN 0.176 nan 8.180 nan 0.000 0.537 76 S N 0.244 115.572 115.700 -0.620 0.000 2.528 76 S HA 0.091 4.574 4.470 0.022 0.000 0.219 76 S C 0.831 175.280 174.600 -0.253 0.000 0.985 76 S CA -0.083 57.775 58.200 -0.570 0.000 0.914 76 S CB -0.182 62.368 63.200 -1.083 0.000 0.776 76 S HN 0.146 nan 8.310 nan 0.000 0.526 77 K N 1.625 121.916 120.400 -0.182 0.000 2.149 77 K HA 0.221 4.554 4.320 0.022 0.000 0.245 77 K C -0.757 175.837 176.600 -0.010 0.000 1.024 77 K CA -0.568 55.668 56.287 -0.085 0.000 0.899 77 K CB 0.130 32.596 32.500 -0.056 0.000 1.038 77 K HN 0.142 nan 8.250 nan 0.000 0.496 78 D N 2.824 123.232 120.400 0.012 0.000 2.424 78 D HA 0.082 4.735 4.640 0.022 0.000 0.244 78 D C -2.110 174.250 176.300 0.101 0.000 1.134 78 D CA -1.189 52.843 54.000 0.053 0.000 0.881 78 D CB 0.413 41.241 40.800 0.046 0.000 1.191 78 D HN 0.221 nan 8.370 nan 0.000 0.445 79 P HA 0.222 nan 4.420 nan 0.000 0.274 79 P C -0.529 176.927 177.300 0.260 0.000 1.231 79 P CA -0.383 62.872 63.100 0.257 0.000 0.790 79 P CB 1.131 33.035 31.700 0.340 0.000 0.951 80 R N 0.652 121.272 120.500 0.202 0.000 2.513 80 R HA 0.737 5.091 4.340 0.022 0.000 0.301 80 R C -0.264 175.859 176.300 -0.295 0.000 0.968 80 R CA -0.582 55.519 56.100 0.002 0.000 0.872 80 R CB 2.286 32.612 30.300 0.044 0.000 1.177 80 R HN 0.731 nan 8.270 nan 0.000 0.444 81 G N 1.188 109.492 108.800 -0.826 0.000 2.768 81 G HA2 0.326 4.299 3.960 0.022 0.000 0.297 81 G HA3 0.326 4.299 3.960 0.022 0.000 0.297 81 G C -1.398 172.878 174.900 -1.040 0.000 1.430 81 G CA -0.465 43.729 45.100 -1.510 0.000 1.030 81 G HN 0.317 nan 8.290 nan 0.000 0.553 82 V N 1.635 121.160 119.914 -0.648 0.000 2.455 82 V HA 0.294 4.427 4.120 0.022 0.000 0.273 82 V C 0.595 176.530 176.094 -0.264 0.000 1.045 82 V CA -0.227 61.841 62.300 -0.388 0.000 0.976 82 V CB 1.218 32.880 31.823 -0.267 0.000 0.993 82 V HN 0.801 nan 8.190 nan 0.000 0.475 83 E N 5.188 125.322 120.200 -0.109 0.000 2.249 83 E HA 0.447 4.810 4.350 0.022 0.000 0.280 83 E C -0.844 175.783 176.600 0.045 0.000 1.016 83 E CA -0.565 55.881 56.400 0.077 0.000 0.830 83 E CB 1.047 30.853 29.700 0.177 0.000 1.081 83 E HN 0.642 nan 8.360 nan 0.000 0.395 84 I N 5.380 126.000 120.570 0.083 0.000 2.503 84 I HA 0.220 4.404 4.170 0.022 0.000 0.277 84 I C -0.280 175.912 176.117 0.125 0.000 1.078 84 I CA -0.468 60.870 61.300 0.064 0.000 1.184 84 I CB 0.787 38.803 38.000 0.026 0.000 1.353 84 I HN 0.310 nan 8.210 nan 0.000 0.490 85 K N 5.517 125.998 120.400 0.135 0.000 2.206 85 K HA 0.307 4.640 4.320 0.022 0.000 0.264 85 K C 0.053 176.738 176.600 0.141 0.000 0.967 85 K CA -0.248 56.116 56.287 0.129 0.000 0.844 85 K CB 0.852 33.416 32.500 0.107 0.000 1.099 85 K HN 0.420 nan 8.250 nan 0.000 0.441 86 E N 1.985 122.253 120.200 0.115 0.000 2.269 86 E HA -0.263 4.101 4.350 0.022 0.000 0.223 86 E C -1.315 175.336 176.600 0.085 0.000 1.244 86 E CA 0.487 56.935 56.400 0.080 0.000 0.713 86 E CB -0.988 28.736 29.700 0.041 0.000 1.178 86 E HN 0.337 nan 8.360 nan 0.000 0.370 87 F N 0.753 120.713 119.950 0.016 0.000 2.382 87 F HA 0.250 4.790 4.527 0.022 0.000 0.361 87 F C 1.084 176.895 175.800 0.018 0.000 1.109 87 F CA 0.083 58.087 58.000 0.007 0.000 1.031 87 F CB 1.092 40.096 39.000 0.008 0.000 1.234 87 F HN -0.015 nan 8.300 nan 0.000 0.445 88 T N 0.372 114.879 114.554 -0.078 0.000 3.040 88 T HA 0.155 4.518 4.350 0.022 0.000 0.266 88 T C 1.369 176.066 174.700 -0.005 0.000 1.005 88 T CA -0.207 61.899 62.100 0.010 0.000 0.906 88 T CB 0.030 68.886 68.868 -0.020 0.000 1.082 88 T HN 0.364 nan 8.240 nan 0.000 0.531 89 K N 1.718 122.053 120.400 -0.108 0.000 2.365 89 K HA 0.258 4.591 4.320 0.022 0.000 0.199 89 K C 1.108 177.798 176.600 0.149 0.000 1.045 89 K CA 0.794 57.069 56.287 -0.019 0.000 0.962 89 K CB -0.214 32.212 32.500 -0.124 0.000 0.759 89 K HN 0.689 nan 8.250 nan 0.000 0.469 90 G N 1.667 110.627 108.800 0.266 0.000 3.326 90 G HA2 -0.071 3.902 3.960 0.022 0.000 0.681 90 G HA3 -0.071 3.902 3.960 0.022 0.000 0.681 90 G C -1.186 173.886 174.900 0.287 0.000 1.255 90 G CA -0.699 44.543 45.100 0.237 0.000 0.976 90 G HN 0.156 nan 8.290 nan 0.000 0.563 91 I N 1.273 121.956 120.570 0.188 0.000 2.752 91 I HA 0.805 4.988 4.170 0.022 0.000 0.295 91 I C -0.706 175.432 176.117 0.036 0.000 1.219 91 I CA -0.717 60.617 61.300 0.056 0.000 1.030 91 I CB 2.360 40.242 38.000 -0.197 0.000 1.259 91 I HN 0.553 nan 8.210 nan 0.000 0.423 92 T N 7.613 122.174 114.554 0.013 0.000 2.848 92 T HA 0.568 4.931 4.350 0.022 0.000 0.285 92 T C -0.574 174.118 174.700 -0.013 0.000 0.995 92 T CA -0.303 61.805 62.100 0.015 0.000 0.970 92 T CB 1.348 70.238 68.868 0.036 0.000 0.976 92 T HN 0.304 nan 8.240 nan 0.000 0.441 93 I N 4.160 124.717 120.570 -0.022 0.000 2.354 93 I HA 0.507 4.690 4.170 0.022 0.000 0.286 93 I C -0.632 175.476 176.117 -0.014 0.000 1.007 93 I CA -0.680 60.608 61.300 -0.020 0.000 1.167 93 I CB 1.241 39.217 38.000 -0.041 0.000 1.320 93 I HN 0.486 nan 8.210 nan 0.000 0.458 94 I N 5.478 126.055 120.570 0.012 0.000 2.418 94 I HA 0.560 4.743 4.170 0.022 0.000 0.287 94 I C 0.380 176.534 176.117 0.062 0.000 1.008 94 I CA -0.318 60.986 61.300 0.007 0.000 1.104 94 I CB 1.522 39.512 38.000 -0.015 0.000 1.264 94 I HN 0.577 nan 8.210 nan 0.000 0.438 95 G N 5.433 114.277 108.800 0.073 0.000 2.444 95 G HA2 0.572 4.545 3.960 0.022 0.000 0.268 95 G HA3 0.572 4.545 3.960 0.022 0.000 0.268 95 G C -0.251 174.683 174.900 0.057 0.000 1.203 95 G CA -0.273 44.915 45.100 0.146 0.000 0.835 95 G HN 0.847 nan 8.290 nan 0.000 0.543 96 A N 2.113 124.951 122.820 0.029 0.000 2.304 96 A HA 0.490 4.823 4.320 0.022 0.000 0.271 96 A C 0.627 178.201 177.584 -0.016 0.000 1.091 96 A CA -0.728 51.299 52.037 -0.016 0.000 0.812 96 A CB 0.331 19.303 19.000 -0.047 0.000 1.056 96 A HN 0.655 nan 8.150 nan 0.000 0.489 97 N N 0.117 118.801 118.700 -0.027 0.000 2.412 97 N HA 0.299 5.052 4.740 0.022 0.000 0.254 97 N C 1.194 176.689 175.510 -0.025 0.000 1.232 97 N CA 1.701 54.735 53.050 -0.025 0.000 0.880 97 N CB 0.848 39.314 38.487 -0.035 0.000 1.076 97 N HN 1.264 nan 8.380 nan 0.000 0.458 98 G N 0.358 109.151 108.800 -0.013 0.000 2.217 98 G HA2 -0.301 3.672 3.960 0.022 0.000 0.246 98 G HA3 -0.301 3.672 3.960 0.022 0.000 0.246 98 G C 0.255 175.150 174.900 -0.008 0.000 0.990 98 G CA 0.489 45.581 45.100 -0.013 0.000 0.627 98 G HN 0.856 nan 8.290 nan 0.000 0.522 99 S N -0.024 115.673 115.700 -0.005 0.000 2.603 99 S HA 0.799 5.282 4.470 0.022 0.000 0.268 99 S C 0.169 174.833 174.600 0.107 0.000 1.317 99 S CA 0.854 59.056 58.200 0.004 0.000 1.012 99 S CB 2.036 65.222 63.200 -0.023 0.000 0.926 99 S HN 2.104 nan 8.310 nan 0.000 0.539 100 S N -0.190 115.620 115.700 0.184 0.000 2.588 100 S HA 0.832 5.316 4.470 0.022 0.000 0.269 100 S C -1.049 173.644 174.600 0.155 0.000 1.157 100 S CA -0.603 57.691 58.200 0.155 0.000 0.824 100 S CB 1.046 64.319 63.200 0.121 0.000 1.126 100 S HN 1.937 nan 8.310 nan 0.000 0.464 101 A N 0.806 123.563 122.820 -0.104 0.000 2.520 101 A HA 0.725 5.058 4.320 0.022 0.000 0.298 101 A C -0.554 176.810 177.584 -0.366 0.000 1.051 101 A CA -0.736 51.046 52.037 -0.425 0.000 0.690 101 A CB 1.301 19.450 19.000 -1.418 0.000 1.281 101 A HN 0.928 nan 8.150 nan 0.000 0.402 102 N N 1.128 119.714 118.700 -0.191 0.000 2.458 102 N HA 0.366 5.119 4.740 0.022 0.000 0.274 102 N C -1.043 174.475 175.510 0.014 0.000 1.242 102 N CA 0.058 53.067 53.050 -0.068 0.000 0.904 102 N CB 0.078 38.590 38.487 0.042 0.000 1.206 102 N HN 0.569 nan 8.380 nan 0.000 0.510 103 F N -2.158 117.724 119.950 -0.113 0.000 2.626 103 F HA 0.784 5.325 4.527 0.022 0.000 0.311 103 F C 0.012 175.678 175.800 -0.223 0.000 1.088 103 F CA -1.062 56.834 58.000 -0.172 0.000 0.949 103 F CB 0.547 39.415 39.000 -0.221 0.000 1.322 103 F HN -0.212 nan 8.300 nan 0.000 0.461 104 G N 1.059 109.811 108.800 -0.080 0.000 2.705 104 G HA2 0.684 4.657 3.960 0.022 0.000 0.299 104 G HA3 0.684 4.657 3.960 0.022 0.000 0.299 104 G C -1.539 173.202 174.900 -0.264 0.000 1.315 104 G CA -1.015 43.986 45.100 -0.165 0.000 1.045 104 G HN 0.583 nan 8.290 nan 0.000 0.517 105 I N 0.217 120.688 120.570 -0.164 0.000 2.410 105 I HA 0.308 4.491 4.170 0.022 0.000 0.286 105 I C -1.369 174.813 176.117 0.109 0.000 1.009 105 I CA -1.112 60.118 61.300 -0.117 0.000 1.111 105 I CB 1.418 39.393 38.000 -0.042 0.000 1.262 105 I HN 0.402 nan 8.210 nan 0.000 0.443 106 W N 7.325 128.642 121.300 0.029 0.000 2.282 106 W HA 0.503 5.176 4.660 0.022 0.000 0.322 106 W C -0.121 176.414 176.519 0.028 0.000 1.011 106 W CA -1.219 56.143 57.345 0.028 0.000 1.392 106 W CB 0.680 30.157 29.460 0.029 0.000 1.215 106 W HN 0.263 nan 8.180 nan 0.000 0.394 107 I N 3.743 124.453 120.570 0.235 0.000 2.325 107 I HA 0.259 4.443 4.170 0.022 0.000 0.291 107 I C 0.296 176.494 176.117 0.136 0.000 1.019 107 I CA -0.234 61.159 61.300 0.155 0.000 1.302 107 I CB 0.843 38.916 38.000 0.122 0.000 1.401 107 I HN 0.165 nan 8.210 nan 0.000 0.485 108 K N 6.494 126.969 120.400 0.125 0.000 2.507 108 K HA 0.335 4.668 4.320 0.022 0.000 0.251 108 K C -0.505 176.148 176.600 0.088 0.000 0.943 108 K CA -0.731 55.614 56.287 0.097 0.000 0.794 108 K CB 1.139 33.696 32.500 0.096 0.000 1.188 108 K HN 0.439 nan 8.250 nan 0.000 0.428 109 K N 1.078 121.520 120.400 0.070 0.000 3.078 109 K HA -0.179 4.155 4.320 0.022 0.000 0.261 109 K C -0.722 175.922 176.600 0.074 0.000 0.947 109 K CA 0.761 57.085 56.287 0.062 0.000 0.702 109 K CB -1.425 31.105 32.500 0.050 0.000 1.318 109 K HN 0.561 nan 8.250 nan 0.000 0.473 110 S N -0.535 115.219 115.700 0.090 0.000 2.823 110 S HA 0.750 5.233 4.470 0.022 0.000 0.316 110 S C -0.503 174.157 174.600 0.100 0.000 1.116 110 S CA -0.318 57.949 58.200 0.112 0.000 0.911 110 S CB 2.119 65.409 63.200 0.150 0.000 1.276 110 S HN 0.428 nan 8.310 nan 0.000 0.565 111 S N -0.088 115.682 115.700 0.116 0.000 2.565 111 S HA 0.555 5.038 4.470 0.022 0.000 0.274 111 S C -1.993 172.680 174.600 0.123 0.000 1.144 111 S CA -0.853 57.409 58.200 0.103 0.000 0.849 111 S CB 1.105 64.351 63.200 0.077 0.000 1.103 111 S HN 0.646 nan 8.310 nan 0.000 0.455 112 D N -0.100 120.370 120.400 0.117 0.000 2.718 112 D HA -0.095 4.558 4.640 0.022 0.000 0.242 112 D C -0.749 175.640 176.300 0.148 0.000 1.123 112 D CA 0.833 54.911 54.000 0.129 0.000 0.690 112 D CB -1.295 39.578 40.800 0.121 0.000 1.059 112 D HN 0.609 nan 8.370 nan 0.000 0.429 113 V N 0.279 120.279 119.914 0.143 0.000 2.555 113 V HA 0.651 4.784 4.120 0.022 0.000 0.302 113 V C 0.562 176.741 176.094 0.142 0.000 1.038 113 V CA -0.769 61.606 62.300 0.126 0.000 0.887 113 V CB 2.638 34.525 31.823 0.105 0.000 0.991 113 V HN 0.007 nan 8.190 nan 0.000 0.434 114 V N 4.570 124.551 119.914 0.110 0.000 2.638 114 V HA 0.542 4.676 4.120 0.022 0.000 0.306 114 V C -0.657 175.437 176.094 0.001 0.000 1.052 114 V CA -0.572 61.785 62.300 0.096 0.000 0.885 114 V CB 2.279 34.181 31.823 0.132 0.000 0.999 114 V HN 0.610 nan 8.190 nan 0.000 0.424 115 V N 5.105 124.988 119.914 -0.053 0.000 2.407 115 V HA 0.552 4.685 4.120 0.022 0.000 0.291 115 V C -0.397 175.612 176.094 -0.141 0.000 1.018 115 V CA -0.438 61.817 62.300 -0.075 0.000 0.842 115 V CB 1.444 33.236 31.823 -0.052 0.000 0.996 115 V HN 0.949 nan 8.190 nan 0.000 0.426 116 Q N 2.689 122.414 119.800 -0.125 0.000 2.397 116 Q HA 0.479 4.832 4.340 0.022 0.000 0.275 116 Q C 0.131 176.089 176.000 -0.069 0.000 1.090 116 Q CA -0.934 54.786 55.803 -0.139 0.000 0.809 116 Q CB 1.912 30.531 28.738 -0.197 0.000 1.362 116 Q HN 0.705 nan 8.270 nan 0.000 0.431 117 N N 0.702 119.379 118.700 -0.039 0.000 2.725 117 N HA -0.160 4.594 4.740 0.022 0.000 0.249 117 N C -1.263 174.255 175.510 0.012 0.000 1.103 117 N CA 0.788 53.833 53.050 -0.008 0.000 0.707 117 N CB -0.139 38.329 38.487 -0.032 0.000 1.043 117 N HN 0.446 nan 8.380 nan 0.000 0.553 118 M N 0.425 120.021 119.600 -0.005 0.000 2.157 118 M HA 0.247 4.740 4.480 0.022 0.000 0.354 118 M C 0.635 176.934 176.300 -0.001 0.000 1.170 118 M CA -0.247 55.043 55.300 -0.018 0.000 1.060 118 M CB 1.408 33.953 32.600 -0.092 0.000 1.615 118 M HN 0.131 nan 8.290 nan 0.000 0.460 119 R N 4.361 124.880 120.500 0.031 0.000 2.233 119 R HA 0.606 4.959 4.340 0.022 0.000 0.334 119 R C -1.357 174.981 176.300 0.063 0.000 1.037 119 R CA -0.152 56.015 56.100 0.112 0.000 0.920 119 R CB 0.248 30.635 30.300 0.144 0.000 1.137 119 R HN 0.699 nan 8.270 nan 0.000 0.492 120 I N 3.485 124.043 120.570 -0.021 0.000 2.406 120 I HA 0.545 4.728 4.170 0.022 0.000 0.290 120 I C 0.289 176.040 176.117 -0.609 0.000 0.999 120 I CA -0.757 60.382 61.300 -0.268 0.000 1.124 120 I CB 2.198 40.021 38.000 -0.295 0.000 1.289 120 I HN 0.713 nan 8.210 nan 0.000 0.441 121 G N 3.122 111.410 108.800 -0.854 0.000 2.704 121 G HA2 0.500 4.474 3.960 0.022 0.000 0.293 121 G HA3 0.500 4.474 3.960 0.022 0.000 0.293 121 G C -1.107 173.383 174.900 -0.682 0.000 1.421 121 G CA -0.636 43.532 45.100 -1.554 0.000 0.870 121 G HN 0.553 nan 8.290 nan 0.000 0.492 122 Y N -1.043 118.798 120.300 -0.766 0.000 2.981 122 Y HA -0.215 4.348 4.550 0.022 0.000 0.204 122 Y C 1.025 176.908 175.900 -0.028 0.000 1.265 122 Y CA 0.042 57.889 58.100 -0.422 0.000 0.941 122 Y CB -1.616 36.720 38.460 -0.208 0.000 1.254 122 Y HN 0.373 nan 8.280 nan 0.000 0.469 123 L N 3.310 124.582 121.223 0.081 0.000 2.426 123 L HA 0.235 4.588 4.340 0.022 0.000 0.271 123 L C -1.465 175.584 176.870 0.298 0.000 1.169 123 L CA -1.824 53.116 54.840 0.166 0.000 0.836 123 L CB 0.511 42.632 42.059 0.104 0.000 1.112 123 L HN 0.037 nan 8.230 nan 0.000 0.465 124 P HA 0.146 nan 4.420 nan 0.000 0.276 124 P C 0.321 177.710 177.300 0.149 0.000 1.261 124 P CA -0.048 63.140 63.100 0.147 0.000 0.800 124 P CB 1.071 32.828 31.700 0.094 0.000 1.066 125 G N -0.127 108.735 108.800 0.104 0.000 2.212 125 G HA2 -0.201 3.772 3.960 0.022 0.000 0.255 125 G HA3 -0.201 3.772 3.960 0.022 0.000 0.255 125 G C 1.006 175.989 174.900 0.139 0.000 1.062 125 G CA 0.087 45.260 45.100 0.122 0.000 0.815 125 G HN 0.771 nan 8.290 nan 0.000 0.497 126 G N 0.007 108.892 108.800 0.141 0.000 2.448 126 G HA2 0.202 4.176 3.960 0.022 0.000 0.219 126 G HA3 0.202 4.176 3.960 0.022 0.000 0.219 126 G C 1.796 176.757 174.900 0.102 0.000 1.127 126 G CA 1.967 47.138 45.100 0.119 0.000 0.766 126 G HN 1.648 nan 8.290 nan 0.000 0.552 127 A N -0.216 122.704 122.820 0.167 0.000 2.206 127 A HA 0.239 4.572 4.320 0.022 0.000 0.211 127 A C 1.571 179.207 177.584 0.086 0.000 1.158 127 A CA 0.739 52.862 52.037 0.144 0.000 0.761 127 A CB 0.046 19.237 19.000 0.319 0.000 0.801 127 A HN 0.340 nan 8.150 nan 0.000 0.473 128 K N -0.124 120.320 120.400 0.074 0.000 3.123 128 K HA 0.191 4.524 4.320 0.022 0.000 0.209 128 K C -0.849 175.741 176.600 -0.016 0.000 1.132 128 K CA -0.211 56.094 56.287 0.031 0.000 0.992 128 K CB 0.479 33.008 32.500 0.049 0.000 0.773 128 K HN 0.105 nan 8.250 nan 0.000 0.458 129 D N 1.160 121.541 120.400 -0.033 0.000 2.800 129 D HA -0.124 4.529 4.640 0.022 0.000 0.232 129 D C 0.273 176.530 176.300 -0.071 0.000 1.137 129 D CA 0.990 54.928 54.000 -0.104 0.000 0.718 129 D CB -0.863 39.793 40.800 -0.239 0.000 1.084 129 D HN 0.632 nan 8.370 nan 0.000 0.432 130 G N 1.239 110.098 108.800 0.098 0.000 3.102 130 G HA2 0.151 4.124 3.960 0.022 0.000 0.264 130 G HA3 0.151 4.124 3.960 0.022 0.000 0.264 130 G C 0.194 175.259 174.900 0.275 0.000 0.788 130 G CA -0.377 44.884 45.100 0.269 0.000 2.029 130 G HN 0.186 nan 8.290 nan 0.000 0.608 131 D N 1.226 121.798 120.400 0.288 0.000 2.339 131 D HA 0.120 4.774 4.640 0.022 0.000 0.245 131 D C 1.538 178.028 176.300 0.317 0.000 1.115 131 D CA -0.210 53.939 54.000 0.248 0.000 0.917 131 D CB 1.380 42.274 40.800 0.156 0.000 1.192 131 D HN 0.151 nan 8.370 nan 0.000 0.428 132 M N 0.457 120.138 119.600 0.135 0.000 2.193 132 M HA 0.061 4.554 4.480 0.022 0.000 0.265 132 M C 0.303 176.645 176.300 0.071 0.000 1.071 132 M CA 1.035 56.354 55.300 0.032 0.000 1.140 132 M CB 0.381 32.932 32.600 -0.080 0.000 1.369 132 M HN 0.209 nan 8.290 nan 0.000 0.423 133 I N 0.031 120.671 120.570 0.118 0.000 2.607 133 I HA 0.389 4.573 4.170 0.022 0.000 0.290 133 I C -0.744 175.477 176.117 0.174 0.000 1.129 133 I CA -0.369 61.012 61.300 0.135 0.000 1.042 133 I CB 2.088 40.128 38.000 0.066 0.000 1.242 133 I HN 0.162 nan 8.210 nan 0.000 0.421 134 R N 4.588 125.223 120.500 0.224 0.000 2.575 134 R HA 0.775 5.128 4.340 0.022 0.000 0.293 134 R C -1.852 174.530 176.300 0.136 0.000 0.983 134 R CA -0.495 55.697 56.100 0.152 0.000 0.887 134 R CB 2.440 32.795 30.300 0.091 0.000 1.184 134 R HN 0.406 nan 8.270 nan 0.000 0.445 135 V N 3.851 123.825 119.914 0.099 0.000 2.357 135 V HA 0.254 4.387 4.120 0.022 0.000 0.281 135 V C -0.936 175.202 176.094 0.073 0.000 1.015 135 V CA -0.741 61.615 62.300 0.093 0.000 0.827 135 V CB 1.330 33.207 31.823 0.090 0.000 1.018 135 V HN 0.674 nan 8.190 nan 0.000 0.432 136 D N 3.612 124.052 120.400 0.067 0.000 2.492 136 D HA 0.346 4.999 4.640 0.022 0.000 0.248 136 D C 0.174 176.504 176.300 0.051 0.000 1.101 136 D CA -0.168 53.861 54.000 0.047 0.000 0.840 136 D CB 1.472 42.289 40.800 0.028 0.000 1.209 136 D HN 0.549 nan 8.370 nan 0.000 0.524 137 D N 1.998 122.424 120.400 0.044 0.000 2.751 137 D HA -0.167 4.486 4.640 0.022 0.000 0.233 137 D C -0.851 175.480 176.300 0.051 0.000 1.149 137 D CA 0.881 54.906 54.000 0.042 0.000 0.682 137 D CB -1.081 39.741 40.800 0.036 0.000 1.068 137 D HN 0.167 nan 8.370 nan 0.000 0.429 138 S N 0.815 116.551 115.700 0.059 0.000 2.718 138 S HA 0.427 4.910 4.470 0.022 0.000 0.294 138 S C -2.243 172.398 174.600 0.069 0.000 1.157 138 S CA -0.970 57.271 58.200 0.069 0.000 1.121 138 S CB 3.021 66.271 63.200 0.083 0.000 1.015 138 S HN 0.030 nan 8.310 nan 0.000 0.479 139 P HA 0.356 nan 4.420 nan 0.000 0.281 139 P C -0.575 176.769 177.300 0.073 0.000 1.264 139 P CA -0.499 62.638 63.100 0.062 0.000 0.824 139 P CB 0.353 32.084 31.700 0.051 0.000 1.092 140 N N -1.249 117.495 118.700 0.072 0.000 2.708 140 N HA -0.095 4.658 4.740 0.022 0.000 0.255 140 N C -1.017 174.554 175.510 0.102 0.000 1.046 140 N CA 0.591 53.685 53.050 0.075 0.000 0.715 140 N CB -1.589 36.939 38.487 0.069 0.000 0.895 140 N HN 0.171 nan 8.380 nan 0.000 0.545 141 V N 0.581 120.564 119.914 0.115 0.000 2.555 141 V HA 0.526 4.659 4.120 0.022 0.000 0.302 141 V C -0.091 176.140 176.094 0.228 0.000 1.038 141 V CA -0.770 61.622 62.300 0.154 0.000 0.887 141 V CB 2.099 33.995 31.823 0.122 0.000 0.991 141 V HN 0.366 nan 8.190 nan 0.000 0.434 142 W N 5.186 126.500 121.300 0.023 0.000 2.424 142 W HA 0.674 5.347 4.660 0.021 0.000 0.318 142 W C -1.059 175.465 176.519 0.008 0.000 1.016 142 W CA -1.297 56.055 57.345 0.011 0.000 1.268 142 W CB 1.632 31.107 29.460 0.026 0.000 1.297 142 W HN 0.304 nan 8.180 nan 0.000 0.428 143 V N 6.631 126.610 119.914 0.109 0.000 2.277 143 V HA 0.189 4.322 4.120 0.022 0.000 0.269 143 V C -0.590 175.377 176.094 -0.210 0.000 1.036 143 V CA -0.335 61.927 62.300 -0.063 0.000 0.821 143 V CB 0.770 32.596 31.823 0.005 0.000 1.052 143 V HN 0.464 nan 8.190 nan 0.000 0.462 144 D N 1.788 121.930 120.400 -0.430 0.000 2.619 144 D HA 0.531 5.185 4.640 0.022 0.000 0.241 144 D C 0.063 176.232 176.300 -0.218 0.000 1.087 144 D CA -0.515 53.199 54.000 -0.476 0.000 0.851 144 D CB 0.999 41.087 40.800 -1.187 0.000 1.474 144 D HN 0.655 nan 8.370 nan 0.000 0.478 145 H N 0.935 119.917 119.070 -0.147 0.000 2.692 145 H HA -0.173 4.397 4.556 0.023 0.000 0.316 145 H C -0.682 174.608 175.328 -0.062 0.000 1.176 145 H CA 0.793 56.793 56.048 -0.080 0.000 1.142 145 H CB -1.163 28.509 29.762 -0.149 0.000 1.475 145 H HN 0.296 nan 8.280 nan 0.000 0.423 146 N N 0.803 119.509 118.700 0.010 0.000 2.432 146 N HA 0.310 5.063 4.740 0.022 0.000 0.292 146 N C -0.223 175.315 175.510 0.046 0.000 1.193 146 N CA -0.739 52.319 53.050 0.013 0.000 0.878 146 N CB 1.869 40.336 38.487 -0.034 0.000 1.252 146 N HN 0.428 nan 8.380 nan 0.000 0.520 147 E N 1.419 121.656 120.200 0.062 0.000 2.182 147 E HA 0.348 4.711 4.350 0.022 0.000 0.258 147 E C -1.343 175.316 176.600 0.099 0.000 0.879 147 E CA -0.417 56.035 56.400 0.085 0.000 0.754 147 E CB 0.552 30.319 29.700 0.110 0.000 1.162 147 E HN 0.382 nan 8.360 nan 0.000 0.419 148 L N 6.405 127.613 121.223 -0.025 0.000 2.298 148 L HA 0.607 4.960 4.340 0.022 0.000 0.284 148 L C -0.730 175.991 176.870 -0.249 0.000 1.013 148 L CA -0.929 53.840 54.840 -0.119 0.000 0.824 148 L CB 0.297 42.278 42.059 -0.130 0.000 1.221 148 L HN 0.477 nan 8.230 nan 0.000 0.418 149 F N 1.673 121.257 119.950 -0.611 0.000 2.686 149 F HA 0.982 5.522 4.527 0.021 0.000 0.311 149 F C -0.450 174.780 175.800 -0.949 0.000 1.128 149 F CA -0.693 56.776 58.000 -0.885 0.000 0.946 149 F CB 1.368 39.565 39.000 -1.339 0.000 1.336 149 F HN 0.521 nan 8.300 nan 0.000 0.457 150 A N 0.647 122.819 122.820 -1.080 0.000 5.650 150 A HA 0.935 5.269 4.320 0.022 0.000 0.194 150 A C -1.791 175.130 177.584 -1.106 0.000 0.895 150 A CA -0.336 50.611 52.037 -1.816 0.000 0.804 150 A CB 0.059 18.029 19.000 -1.716 0.000 2.103 150 A HN 2.045 nan 8.150 nan 0.000 1.022 151 A N 0.378 122.792 122.820 -0.677 0.000 2.343 151 A HA 0.617 4.951 4.320 0.022 0.000 0.316 151 A C -0.660 176.956 177.584 0.052 0.000 1.104 151 A CA -0.427 51.579 52.037 -0.052 0.000 0.768 151 A CB 0.496 19.664 19.000 0.280 0.000 1.213 151 A HN 0.873 nan 8.150 nan 0.000 0.456 152 N N 1.984 120.729 118.700 0.076 0.000 2.739 152 N HA 0.258 5.011 4.740 0.022 0.000 0.266 152 N C -0.665 174.968 175.510 0.204 0.000 1.168 152 N CA 0.475 53.586 53.050 0.102 0.000 1.055 152 N CB -0.684 37.844 38.487 0.068 0.000 1.393 152 N HN 0.803 nan 8.380 nan 0.000 0.514 153 H N -0.255 118.888 119.070 0.122 0.000 3.079 153 H HA 0.431 5.000 4.556 0.022 0.000 0.356 153 H C -1.763 173.632 175.328 0.113 0.000 1.221 153 H CA -0.753 55.365 56.048 0.118 0.000 1.185 153 H CB 1.152 31.004 29.762 0.150 0.000 1.882 153 H HN 0.197 nan 8.280 nan 0.000 0.543 154 E N 2.959 122.814 120.200 -0.575 0.000 2.145 154 E HA 0.364 4.727 4.350 0.022 0.000 0.262 154 E C -1.027 175.285 176.600 -0.480 0.000 0.883 154 E CA -0.486 55.692 56.400 -0.371 0.000 0.748 154 E CB 0.590 30.140 29.700 -0.251 0.000 1.140 154 E HN 0.645 nan 8.360 nan 0.000 0.417 155 c N 3.596 122.087 118.600 -0.181 0.000 2.604 155 c HA 0.322 4.905 4.570 0.022 0.000 0.396 155 c C 0.098 174.120 174.090 -0.114 0.000 1.282 155 c CA -0.668 55.649 56.329 -0.021 0.000 2.292 155 c CB 0.128 42.705 42.510 0.112 0.000 2.633 155 c HN 0.691 nan 8.230 nan 0.000 0.620 156 D N 0.421 120.796 120.400 -0.042 0.000 2.339 156 D HA 0.420 5.073 4.640 0.022 0.000 0.245 156 D C 0.988 177.227 176.300 -0.102 0.000 1.115 156 D CA 1.292 55.247 54.000 -0.075 0.000 0.917 156 D CB 0.640 41.428 40.800 -0.019 0.000 1.192 156 D HN 1.011 nan 8.370 nan 0.000 0.428 157 G N 0.885 109.592 108.800 -0.155 0.000 2.143 157 G HA2 -0.242 3.731 3.960 0.022 0.000 0.248 157 G HA3 -0.242 3.731 3.960 0.022 0.000 0.248 157 G C 0.487 175.098 174.900 -0.482 0.000 0.991 157 G CA 0.694 45.686 45.100 -0.180 0.000 0.689 157 G HN 0.778 nan 8.290 nan 0.000 0.522 158 T N -1.359 112.774 114.554 -0.703 0.000 2.922 158 T HA 0.642 5.006 4.350 0.022 0.000 0.285 158 T C -2.241 172.078 174.700 -0.635 0.000 1.005 158 T CA -1.718 59.674 62.100 -1.179 0.000 1.061 158 T CB 2.213 70.415 68.868 -1.109 0.000 1.007 158 T HN 0.011 nan 8.240 nan 0.000 0.502 159 P HA 0.173 nan 4.420 nan 0.000 0.264 159 P C 0.316 177.492 177.300 -0.208 0.000 1.193 159 P CA 0.766 63.714 63.100 -0.253 0.000 0.763 159 P CB 0.117 31.733 31.700 -0.140 0.000 0.810 160 D N 3.231 123.539 120.400 -0.154 0.000 3.077 160 D HA -0.299 4.355 4.640 0.022 0.000 0.217 160 D C 0.329 176.539 176.300 -0.150 0.000 1.162 160 D CA 1.354 55.277 54.000 -0.129 0.000 0.943 160 D CB -2.061 38.676 40.800 -0.105 0.000 1.122 160 D HN 0.743 nan 8.370 nan 0.000 0.413 161 N N -0.439 118.145 118.700 -0.194 0.000 2.708 161 N HA -0.280 4.474 4.740 0.022 0.000 0.249 161 N C -0.642 174.755 175.510 -0.188 0.000 1.097 161 N CA 1.361 54.290 53.050 -0.201 0.000 0.710 161 N CB -0.691 37.703 38.487 -0.154 0.000 1.032 161 N HN 0.626 nan 8.380 nan 0.000 0.551 162 D N -2.887 117.397 120.400 -0.194 0.000 2.619 162 D HA 0.014 4.668 4.640 0.022 0.000 0.300 162 D C 0.637 176.859 176.300 -0.131 0.000 1.502 162 D CA 0.483 54.395 54.000 -0.148 0.000 0.865 162 D CB -0.685 40.046 40.800 -0.116 0.000 1.343 162 D HN 0.216 nan 8.370 nan 0.000 0.447 163 T N -2.979 111.459 114.554 -0.193 0.000 3.223 163 T HA 0.168 4.531 4.350 0.022 0.000 0.259 163 T C 1.252 175.866 174.700 -0.143 0.000 1.015 163 T CA 0.059 62.077 62.100 -0.138 0.000 0.908 163 T CB 0.124 68.921 68.868 -0.118 0.000 1.054 163 T HN -0.106 nan 8.240 nan 0.000 0.567 164 T N 1.855 116.293 114.554 -0.194 0.000 2.699 164 T HA 0.094 4.458 4.350 0.022 0.000 0.268 164 T C -0.200 174.224 174.700 -0.460 0.000 1.036 164 T CA 1.264 63.215 62.100 -0.247 0.000 1.147 164 T CB -0.289 68.490 68.868 -0.147 0.000 0.862 164 T HN 0.504 nan 8.240 nan 0.000 0.446 165 F N -0.591 119.395 119.950 0.061 0.000 2.631 165 F HA 0.470 5.010 4.527 0.021 0.000 0.308 165 F C 0.116 175.926 175.800 0.017 0.000 1.097 165 F CA -1.329 56.699 58.000 0.047 0.000 0.952 165 F CB 1.638 40.641 39.000 0.005 0.000 1.307 165 F HN -0.280 nan 8.300 nan 0.000 0.450 166 E N 0.118 120.457 120.200 0.231 0.000 3.552 166 E HA 0.361 4.724 4.350 0.022 0.000 0.264 166 E C -0.183 176.475 176.600 0.097 0.000 1.170 166 E CA -0.092 56.382 56.400 0.123 0.000 1.313 166 E CB 1.073 30.830 29.700 0.095 0.000 1.522 166 E HN 0.588 nan 8.360 nan 0.000 0.653 167 S N -0.913 114.827 115.700 0.066 0.000 2.624 167 S HA 0.374 4.857 4.470 0.022 0.000 0.263 167 S C 0.746 175.363 174.600 0.028 0.000 1.287 167 S CA 0.076 58.306 58.200 0.049 0.000 0.990 167 S CB 1.361 64.595 63.200 0.058 0.000 0.950 167 S HN 0.509 nan 8.310 nan 0.000 0.561 168 A N 0.715 123.549 122.820 0.022 0.000 1.871 168 A HA 0.456 4.790 4.320 0.022 0.000 0.211 168 A C 0.562 178.172 177.584 0.044 0.000 1.207 168 A CA 0.649 52.685 52.037 -0.002 0.000 0.620 168 A CB -0.245 18.755 19.000 -0.000 0.000 0.860 168 A HN 1.116 nan 8.150 nan 0.000 0.450 169 V N 1.857 121.826 119.914 0.091 0.000 2.629 169 V HA 0.240 4.374 4.120 0.022 0.000 0.263 169 V C -1.963 174.213 176.094 0.136 0.000 0.959 169 V CA -1.002 61.368 62.300 0.116 0.000 0.869 169 V CB 1.015 32.925 31.823 0.144 0.000 1.060 169 V HN 0.285 nan 8.190 nan 0.000 0.474 170 D N 3.701 124.165 120.400 0.107 0.000 2.308 170 D HA 0.580 5.234 4.640 0.022 0.000 0.251 170 D C -0.239 176.120 176.300 0.098 0.000 1.127 170 D CA 0.288 54.345 54.000 0.095 0.000 0.876 170 D CB 1.933 42.766 40.800 0.054 0.000 1.176 170 D HN 0.395 nan 8.370 nan 0.000 0.446 171 I N 2.815 123.452 120.570 0.112 0.000 2.436 171 I HA 0.354 4.537 4.170 0.022 0.000 0.289 171 I C 0.042 176.210 176.117 0.084 0.000 1.010 171 I CA -0.704 60.658 61.300 0.103 0.000 1.098 171 I CB 1.352 39.430 38.000 0.130 0.000 1.266 171 I HN 0.245 nan 8.210 nan 0.000 0.434 172 K N 3.725 124.162 120.400 0.062 0.000 2.499 172 K HA 0.896 5.229 4.320 0.022 0.000 0.277 172 K C 0.052 176.676 176.600 0.040 0.000 1.025 172 K CA -0.748 55.567 56.287 0.047 0.000 0.900 172 K CB 1.416 33.934 32.500 0.029 0.000 1.494 172 K HN 0.693 nan 8.250 nan 0.000 0.442 173 G N 0.368 109.187 108.800 0.032 0.000 2.569 173 G HA2 -0.176 3.798 3.960 0.022 0.000 0.259 173 G HA3 -0.176 3.798 3.960 0.022 0.000 0.259 173 G C 0.241 175.159 174.900 0.030 0.000 1.263 173 G CA -0.015 45.101 45.100 0.027 0.000 0.928 173 G HN 1.285 nan 8.290 nan 0.000 0.572 174 A N -0.306 122.531 122.820 0.028 0.000 2.916 174 A HA 0.575 4.908 4.320 0.022 0.000 0.254 174 A C 1.107 178.711 177.584 0.033 0.000 1.544 174 A CA 1.172 53.225 52.037 0.027 0.000 1.224 174 A CB -0.537 18.477 19.000 0.022 0.000 1.012 174 A HN 1.484 nan 8.150 nan 0.000 0.636 175 S N 1.696 117.420 115.700 0.040 0.000 4.120 175 S HA 0.039 4.522 4.470 0.022 0.000 0.196 175 S C 1.003 175.626 174.600 0.039 0.000 1.447 175 S CA -0.576 57.652 58.200 0.048 0.000 0.939 175 S CB -0.344 62.891 63.200 0.058 0.000 1.496 175 S HN 0.663 nan 8.310 nan 0.000 0.460 176 N N 2.284 121.002 118.700 0.030 0.000 2.184 176 N HA -0.107 4.646 4.740 0.022 0.000 0.190 176 N C 0.876 176.388 175.510 0.004 0.000 1.011 176 N CA 1.256 54.313 53.050 0.012 0.000 0.867 176 N CB -0.139 38.355 38.487 0.012 0.000 0.993 176 N HN 0.681 nan 8.380 nan 0.000 0.433 177 T N -2.312 112.265 114.554 0.037 0.000 3.011 177 T HA 0.662 5.025 4.350 0.022 0.000 0.303 177 T C -0.725 174.021 174.700 0.077 0.000 0.997 177 T CA -0.838 61.303 62.100 0.067 0.000 1.007 177 T CB 1.795 70.725 68.868 0.102 0.000 1.017 177 T HN -0.198 nan 8.240 nan 0.000 0.443 178 V N 2.259 122.223 119.914 0.083 0.000 2.888 178 V HA 0.718 4.852 4.120 0.022 0.000 0.309 178 V C -0.320 175.791 176.094 0.030 0.000 1.114 178 V CA -0.837 61.498 62.300 0.059 0.000 0.940 178 V CB 2.547 34.392 31.823 0.037 0.000 1.021 178 V HN 1.074 nan 8.190 nan 0.000 0.426 179 T N 2.952 117.532 114.554 0.043 0.000 2.809 179 T HA 0.575 4.938 4.350 0.022 0.000 0.284 179 T C -0.642 174.127 174.700 0.116 0.000 0.992 179 T CA -0.377 61.740 62.100 0.028 0.000 0.957 179 T CB 1.535 70.374 68.868 -0.049 0.000 0.942 179 T HN 0.395 nan 8.240 nan 0.000 0.439 180 V N 4.408 124.265 119.914 -0.095 0.000 2.334 180 V HA 0.674 4.807 4.120 0.022 0.000 0.281 180 V C -0.028 175.983 176.094 -0.139 0.000 1.016 180 V CA -0.610 61.640 62.300 -0.083 0.000 0.832 180 V CB 0.948 32.686 31.823 -0.143 0.000 0.999 180 V HN 1.056 nan 8.190 nan 0.000 0.439 181 S N 2.882 118.494 115.700 -0.146 0.000 2.588 181 S HA 0.702 5.185 4.470 0.022 0.000 0.275 181 S C -0.491 173.972 174.600 -0.228 0.000 1.130 181 S CA -0.756 57.227 58.200 -0.361 0.000 0.855 181 S CB 1.117 63.943 63.200 -0.624 0.000 1.116 181 S HN 0.671 nan 8.310 nan 0.000 0.472 182 Y N -0.438 119.637 120.300 -0.375 0.000 3.721 182 Y HA -0.227 4.336 4.550 0.023 0.000 0.218 182 Y C 0.131 175.821 175.900 -0.350 0.000 1.188 182 Y CA 0.657 58.493 58.100 -0.440 0.000 1.607 182 Y CB -2.009 35.855 38.460 -0.992 0.000 1.496 182 Y HN 0.694 nan 8.280 nan 0.000 0.626 183 N N 0.284 118.889 118.700 -0.158 0.000 2.498 183 N HA 0.181 4.934 4.740 0.022 0.000 0.287 183 N C -0.816 174.672 175.510 -0.037 0.000 1.097 183 N CA -0.550 52.444 53.050 -0.094 0.000 0.973 183 N CB 1.006 39.418 38.487 -0.125 0.000 1.153 183 N HN 0.131 nan 8.380 nan 0.000 0.472 184 Y N 3.041 123.279 120.300 -0.104 0.000 2.504 184 Y HA 0.430 4.993 4.550 0.021 0.000 0.339 184 Y C -0.668 175.184 175.900 -0.080 0.000 0.974 184 Y CA -1.188 56.853 58.100 -0.097 0.000 1.232 184 Y CB -0.112 38.337 38.460 -0.019 0.000 1.108 184 Y HN 0.367 nan 8.280 nan 0.000 0.509 185 I N 8.038 128.512 120.570 -0.161 0.000 2.328 185 I HA 0.290 4.473 4.170 0.022 0.000 0.287 185 I C -0.925 175.067 176.117 -0.208 0.000 1.012 185 I CA -0.576 60.587 61.300 -0.229 0.000 1.195 185 I CB 0.713 38.622 38.000 -0.151 0.000 1.350 185 I HN 0.651 nan 8.210 nan 0.000 0.464 186 H N 2.533 121.368 119.070 -0.391 0.000 2.930 186 H HA 0.666 5.235 4.556 0.021 0.000 0.371 186 H C 0.310 175.511 175.328 -0.211 0.000 1.169 186 H CA -0.876 54.976 56.048 -0.328 0.000 1.157 186 H CB 1.687 31.116 29.762 -0.555 0.000 1.789 186 H HN 0.708 nan 8.280 nan 0.000 0.547 187 G N 0.736 109.512 108.800 -0.040 0.000 2.295 187 G HA2 -0.175 3.798 3.960 0.022 0.000 0.287 187 G HA3 -0.175 3.798 3.960 0.022 0.000 0.287 187 G C -0.641 174.148 174.900 -0.185 0.000 1.055 187 G CA 0.331 45.380 45.100 -0.085 0.000 0.922 187 G HN 0.651 nan 8.290 nan 0.000 0.503 188 V N -0.344 119.504 119.914 -0.111 0.000 2.531 188 V HA 0.478 4.611 4.120 0.022 0.000 0.301 188 V C 1.213 177.301 176.094 -0.010 0.000 1.034 188 V CA -0.059 62.178 62.300 -0.105 0.000 0.865 188 V CB 1.726 33.482 31.823 -0.111 0.000 0.995 188 V HN 0.407 nan 8.190 nan 0.000 0.424 189 K N 3.647 124.058 120.400 0.020 0.000 2.005 189 K HA 0.131 4.464 4.320 0.022 0.000 0.206 189 K C 0.570 177.189 176.600 0.032 0.000 1.044 189 K CA 1.202 57.512 56.287 0.039 0.000 0.942 189 K CB 0.187 32.722 32.500 0.059 0.000 0.727 189 K HN 0.567 nan 8.250 nan 0.000 0.439 190 K N 1.492 121.914 120.400 0.036 0.000 2.360 190 K HA 0.146 4.479 4.320 0.022 0.000 0.235 190 K C 0.588 177.215 176.600 0.044 0.000 1.077 190 K CA -0.377 55.930 56.287 0.034 0.000 1.035 190 K CB 1.748 34.264 32.500 0.027 0.000 1.623 190 K HN -0.061 nan 8.250 nan 0.000 0.462 191 V N 1.171 121.117 119.914 0.053 0.000 2.231 191 V HA -0.192 3.941 4.120 0.022 0.000 0.248 191 V C 1.090 177.243 176.094 0.099 0.000 1.054 191 V CA 1.789 64.137 62.300 0.081 0.000 1.015 191 V CB -0.292 31.606 31.823 0.125 0.000 0.638 191 V HN 0.928 nan 8.190 nan 0.000 0.444 192 G N -1.315 107.544 108.800 0.098 0.000 2.717 192 G HA2 0.509 4.482 3.960 0.022 0.000 0.300 192 G HA3 0.509 4.482 3.960 0.022 0.000 0.300 192 G C -1.305 173.665 174.900 0.116 0.000 1.424 192 G CA -0.772 44.402 45.100 0.123 0.000 1.033 192 G HN 0.152 nan 8.290 nan 0.000 0.577 193 L N 0.865 122.154 121.223 0.110 0.000 2.468 193 L HA 0.634 4.988 4.340 0.022 0.000 0.254 193 L C -0.003 176.954 176.870 0.146 0.000 1.171 193 L CA -0.587 54.316 54.840 0.105 0.000 0.809 193 L CB 1.294 43.399 42.059 0.075 0.000 1.155 193 L HN 0.546 nan 8.230 nan 0.000 0.473 194 D N 0.867 121.350 120.400 0.138 0.000 2.846 194 D HA 0.415 5.068 4.640 0.022 0.000 0.279 194 D C -0.544 175.824 176.300 0.114 0.000 1.222 194 D CA 0.129 54.226 54.000 0.161 0.000 0.769 194 D CB 0.546 41.477 40.800 0.218 0.000 1.299 194 D HN 0.736 nan 8.370 nan 0.000 0.537 195 G N 0.574 109.427 108.800 0.088 0.000 3.326 195 G HA2 0.031 4.004 3.960 0.022 0.000 0.681 195 G HA3 0.031 4.004 3.960 0.022 0.000 0.681 195 G C 0.676 175.608 174.900 0.054 0.000 1.255 195 G CA -0.067 45.072 45.100 0.064 0.000 0.976 195 G HN 0.492 nan 8.290 nan 0.000 0.563 196 S N -0.534 115.189 115.700 0.037 0.000 2.501 196 S HA 0.548 5.031 4.470 0.022 0.000 0.220 196 S C 1.221 175.833 174.600 0.020 0.000 0.997 196 S CA 1.256 59.471 58.200 0.025 0.000 0.919 196 S CB 0.193 63.399 63.200 0.010 0.000 0.778 196 S HN 2.317 nan 8.310 nan 0.000 0.523 197 S N 0.490 116.203 115.700 0.022 0.000 2.638 197 S HA 0.531 5.014 4.470 0.022 0.000 0.274 197 S C 0.807 175.420 174.600 0.023 0.000 1.157 197 S CA -0.043 58.168 58.200 0.018 0.000 0.826 197 S CB 1.129 64.334 63.200 0.008 0.000 1.139 197 S HN 0.330 nan 8.310 nan 0.000 0.474 198 S N 1.088 116.800 115.700 0.020 0.000 2.420 198 S HA -0.163 4.320 4.470 0.022 0.000 0.237 198 S C 1.783 176.390 174.600 0.012 0.000 1.023 198 S CA 1.665 59.876 58.200 0.018 0.000 0.991 198 S CB -1.188 62.019 63.200 0.011 0.000 0.792 198 S HN 1.388 nan 8.310 nan 0.000 0.488 199 S N 0.579 116.285 115.700 0.009 0.000 2.501 199 S HA 0.084 4.567 4.470 0.022 0.000 0.220 199 S C 0.637 175.244 174.600 0.010 0.000 0.997 199 S CA 0.398 58.602 58.200 0.006 0.000 0.919 199 S CB -0.487 62.715 63.200 0.002 0.000 0.778 199 S HN 0.440 nan 8.310 nan 0.000 0.523 200 D N 3.400 123.809 120.400 0.016 0.000 2.619 200 D HA 0.213 4.867 4.640 0.022 0.000 0.224 200 D C 0.161 176.478 176.300 0.028 0.000 1.133 200 D CA 0.009 54.021 54.000 0.021 0.000 1.017 200 D CB -0.141 40.672 40.800 0.023 0.000 1.077 200 D HN 0.506 nan 8.370 nan 0.000 0.503 201 T N -1.285 113.283 114.554 0.023 0.000 2.943 201 T HA 0.821 5.184 4.350 0.022 0.000 0.284 201 T C 0.709 175.423 174.700 0.023 0.000 1.015 201 T CA -0.074 62.042 62.100 0.028 0.000 1.042 201 T CB 1.995 70.875 68.868 0.020 0.000 1.055 201 T HN 0.381 nan 8.240 nan 0.000 0.500 202 G N 0.861 109.677 108.800 0.028 0.000 2.306 202 G HA2 0.315 4.289 3.960 0.022 0.000 0.262 202 G HA3 0.315 4.289 3.960 0.022 0.000 0.262 202 G C -0.951 173.959 174.900 0.018 0.000 1.263 202 G CA -0.460 44.649 45.100 0.014 0.000 1.088 202 G HN 1.088 nan 8.290 nan 0.000 0.489 203 R N -1.688 118.808 120.500 -0.008 0.000 1.375 203 R HA -0.118 4.236 4.340 0.022 0.000 0.445 203 R C -1.275 174.977 176.300 -0.079 0.000 1.333 203 R CA 0.520 56.607 56.100 -0.022 0.000 1.298 203 R CB -0.872 29.442 30.300 0.024 0.000 3.461 203 R HN 0.775 nan 8.270 nan 0.000 0.516 204 N N 1.701 120.292 118.700 -0.181 0.000 2.569 204 N HA 0.402 5.155 4.740 0.022 0.000 0.254 204 N C -0.827 174.552 175.510 -0.219 0.000 1.004 204 N CA -0.444 52.306 53.050 -0.499 0.000 0.904 204 N CB 0.996 38.824 38.487 -1.098 0.000 1.165 204 N HN 0.283 nan 8.380 nan 0.000 0.513 205 I N 0.982 121.610 120.570 0.098 0.000 2.493 205 I HA 0.440 4.624 4.170 0.022 0.000 0.298 205 I C 0.328 176.698 176.117 0.421 0.000 0.998 205 I CA -0.480 60.953 61.300 0.221 0.000 1.137 205 I CB 1.677 39.761 38.000 0.140 0.000 1.310 205 I HN 0.153 nan 8.210 nan 0.000 0.445 206 T N 5.638 120.312 114.554 0.200 0.000 2.812 206 T HA 0.537 4.900 4.350 0.022 0.000 0.282 206 T C -0.944 173.693 174.700 -0.105 0.000 0.990 206 T CA -0.337 61.879 62.100 0.193 0.000 0.960 206 T CB 0.680 69.617 68.868 0.115 0.000 0.948 206 T HN 0.195 nan 8.240 nan 0.000 0.438 207 Y N 3.527 123.904 120.300 0.129 0.000 2.345 207 Y HA 0.495 5.059 4.550 0.024 0.000 0.331 207 Y C 0.499 176.329 175.900 -0.116 0.000 0.959 207 Y CA -1.007 57.122 58.100 0.048 0.000 1.204 207 Y CB 0.721 39.273 38.460 0.153 0.000 1.135 207 Y HN 0.813 nan 8.280 nan 0.000 0.477 208 H N -1.689 117.232 119.070 -0.248 0.000 2.851 208 H HA 0.504 5.073 4.556 0.022 0.000 0.372 208 H C -0.644 174.404 175.328 -0.465 0.000 1.158 208 H CA -1.686 53.986 56.048 -0.626 0.000 1.159 208 H CB 0.882 29.860 29.762 -1.308 0.000 1.757 208 H HN 0.651 nan 8.280 nan 0.000 0.546 209 H N -0.598 118.164 119.070 -0.513 0.000 2.776 209 H HA -0.200 4.370 4.556 0.023 0.000 0.300 209 H C -0.627 174.343 175.328 -0.596 0.000 1.161 209 H CA 0.988 56.631 56.048 -0.676 0.000 1.147 209 H CB -1.571 27.368 29.762 -1.373 0.000 1.366 209 H HN 0.710 nan 8.280 nan 0.000 0.397 210 N N 0.629 119.116 118.700 -0.355 0.000 2.498 210 N HA 0.158 4.911 4.740 0.022 0.000 0.287 210 N C -0.524 174.791 175.510 -0.325 0.000 1.097 210 N CA -0.370 52.449 53.050 -0.385 0.000 0.973 210 N CB 1.111 39.272 38.487 -0.544 0.000 1.153 210 N HN 0.174 nan 8.380 nan 0.000 0.472 211 Y N 3.145 123.213 120.300 -0.387 0.000 2.402 211 Y HA 0.318 4.880 4.550 0.021 0.000 0.332 211 Y C -1.409 174.414 175.900 -0.128 0.000 0.960 211 Y CA -1.473 56.505 58.100 -0.203 0.000 1.228 211 Y CB -0.325 38.059 38.460 -0.127 0.000 1.120 211 Y HN 0.354 nan 8.280 nan 0.000 0.491 212 Y N 4.614 125.009 120.300 0.158 0.000 2.328 212 Y HA 0.397 4.961 4.550 0.024 0.000 0.337 212 Y C 0.121 176.058 175.900 0.063 0.000 1.008 212 Y CA -0.591 57.538 58.100 0.049 0.000 1.129 212 Y CB 1.350 39.849 38.460 0.065 0.000 1.185 212 Y HN 0.619 nan 8.280 nan 0.000 0.476 213 N N 1.993 120.756 118.700 0.107 0.000 2.336 213 N HA 0.264 5.018 4.740 0.022 0.000 0.290 213 N C -1.663 173.904 175.510 0.095 0.000 1.058 213 N CA -0.527 52.581 53.050 0.098 0.000 0.865 213 N CB 1.143 39.616 38.487 -0.024 0.000 1.581 213 N HN 0.607 nan 8.380 nan 0.000 0.480 214 D N 1.591 122.057 120.400 0.109 0.000 2.828 214 D HA -0.155 4.498 4.640 0.022 0.000 0.241 214 D C -1.273 175.071 176.300 0.074 0.000 1.142 214 D CA 1.256 55.307 54.000 0.085 0.000 0.755 214 D CB -0.878 39.967 40.800 0.075 0.000 1.014 214 D HN 0.332 nan 8.370 nan 0.000 0.420 215 V N -0.741 119.224 119.914 0.086 0.000 2.823 215 V HA 0.662 4.795 4.120 0.022 0.000 0.312 215 V C 1.035 177.160 176.094 0.052 0.000 1.072 215 V CA -0.455 61.888 62.300 0.072 0.000 0.937 215 V CB 1.959 33.852 31.823 0.117 0.000 1.013 215 V HN 0.149 nan 8.190 nan 0.000 0.430 216 N N 2.043 120.766 118.700 0.038 0.000 2.245 216 N HA 0.478 5.232 4.740 0.022 0.000 0.185 216 N C 0.349 175.870 175.510 0.018 0.000 1.036 216 N CA 1.307 54.373 53.050 0.026 0.000 0.857 216 N CB 0.362 38.862 38.487 0.022 0.000 1.015 216 N HN 1.245 nan 8.380 nan 0.000 0.436 217 A N -1.216 121.617 122.820 0.022 0.000 2.515 217 A HA 0.598 4.932 4.320 0.022 0.000 0.299 217 A C -1.304 176.290 177.584 0.017 0.000 1.179 217 A CA -0.632 51.419 52.037 0.023 0.000 0.656 217 A CB 0.584 19.622 19.000 0.062 0.000 1.306 217 A HN 0.209 nan 8.150 nan 0.000 0.459 218 K N -0.196 120.216 120.400 0.020 0.000 3.898 218 K HA -0.112 4.221 4.320 0.022 0.000 0.282 218 K C -0.733 175.846 176.600 -0.036 0.000 1.014 218 K CA 0.899 57.195 56.287 0.014 0.000 0.848 218 K CB -1.896 30.631 32.500 0.044 0.000 1.469 218 K HN 0.525 nan 8.250 nan 0.000 0.446 219 L N 0.032 121.185 121.223 -0.117 0.000 3.141 219 L HA 0.260 4.614 4.340 0.022 0.000 0.263 219 L C -1.693 174.970 176.870 -0.344 0.000 1.312 219 L CA -1.345 53.348 54.840 -0.245 0.000 1.012 219 L CB -0.197 41.661 42.059 -0.335 0.000 1.408 219 L HN 0.213 nan 8.230 nan 0.000 0.559 220 P HA 0.184 nan 4.420 nan 0.000 0.304 220 P C -0.787 176.497 177.300 -0.027 0.000 1.310 220 P CA -0.704 62.307 63.100 -0.149 0.000 0.796 220 P CB 2.288 33.921 31.700 -0.112 0.000 1.297 221 L N 0.800 122.049 121.223 0.043 0.000 2.270 221 L HA 0.281 4.634 4.340 0.022 0.000 0.286 221 L C 0.343 177.272 176.870 0.098 0.000 1.059 221 L CA -0.446 54.441 54.840 0.079 0.000 0.839 221 L CB -0.067 42.047 42.059 0.091 0.000 1.221 221 L HN 0.373 nan 8.230 nan 0.000 0.431 222 Q N 5.375 125.239 119.800 0.107 0.000 2.256 222 Q HA 0.371 4.724 4.340 0.022 0.000 0.254 222 Q C -1.012 175.060 176.000 0.120 0.000 0.916 222 Q CA -0.570 55.312 55.803 0.131 0.000 0.932 222 Q CB 0.980 29.811 28.738 0.155 0.000 1.207 222 Q HN 0.621 nan 8.270 nan 0.000 0.426 223 R N 3.025 123.590 120.500 0.108 0.000 2.412 223 R HA 0.467 4.820 4.340 0.022 0.000 0.304 223 R C -0.132 176.212 176.300 0.073 0.000 1.066 223 R CA 0.176 56.326 56.100 0.083 0.000 0.923 223 R CB 1.531 31.872 30.300 0.068 0.000 1.156 223 R HN 1.036 nan 8.270 nan 0.000 0.513 224 G N 1.825 110.666 108.800 0.069 0.000 2.697 224 G HA2 -0.012 3.962 3.960 0.022 0.000 0.240 224 G HA3 -0.012 3.962 3.960 0.022 0.000 0.240 224 G C 0.425 175.365 174.900 0.066 0.000 1.346 224 G CA -0.335 44.797 45.100 0.053 0.000 0.887 224 G HN 1.056 nan 8.290 nan 0.000 0.569 225 G N -1.838 106.984 108.800 0.037 0.000 2.598 225 G HA2 0.134 4.107 3.960 0.022 0.000 0.269 225 G HA3 0.134 4.107 3.960 0.022 0.000 0.269 225 G C 0.024 174.963 174.900 0.064 0.000 1.289 225 G CA 0.468 45.583 45.100 0.025 0.000 0.926 225 G HN 1.692 nan 8.290 nan 0.000 0.567 226 L N -1.036 120.225 121.223 0.064 0.000 2.362 226 L HA 0.712 5.065 4.340 0.022 0.000 0.271 226 L C -0.157 176.928 176.870 0.359 0.000 1.002 226 L CA -1.140 53.832 54.840 0.221 0.000 0.818 226 L CB 2.263 44.357 42.059 0.058 0.000 1.298 226 L HN 0.490 nan 8.230 nan 0.000 0.420 227 V N 1.317 121.563 119.914 0.554 0.000 2.525 227 V HA 0.295 4.428 4.120 0.022 0.000 0.299 227 V C -0.858 175.559 176.094 0.538 0.000 1.034 227 V CA -0.484 62.141 62.300 0.541 0.000 0.863 227 V CB 1.869 33.949 31.823 0.427 0.000 0.999 227 V HN 0.718 nan 8.190 nan 0.000 0.423 228 H N 4.365 123.726 119.070 0.485 0.000 2.638 228 H HA 0.731 5.300 4.556 0.022 0.000 0.303 228 H C -0.332 175.207 175.328 0.351 0.000 1.034 228 H CA -0.563 55.643 56.048 0.264 0.000 1.225 228 H CB 1.301 31.240 29.762 0.295 0.000 1.394 228 H HN 0.784 nan 8.280 nan 0.000 0.477 229 A N 6.020 129.041 122.820 0.335 0.000 2.256 229 A HA 0.407 4.740 4.320 0.022 0.000 0.317 229 A C -1.565 176.138 177.584 0.198 0.000 1.318 229 A CA -0.600 51.592 52.037 0.257 0.000 0.894 229 A CB -0.128 19.051 19.000 0.298 0.000 1.165 229 A HN 0.750 nan 8.150 nan 0.000 0.525 230 Y N -0.121 120.125 120.300 -0.090 0.000 2.534 230 Y HA 0.562 5.125 4.550 0.022 0.000 0.345 230 Y C 0.030 175.822 175.900 -0.180 0.000 1.031 230 Y CA -1.217 56.819 58.100 -0.108 0.000 1.022 230 Y CB 0.906 39.251 38.460 -0.193 0.000 1.292 230 Y HN 0.790 nan 8.280 nan 0.000 0.459 231 N N 1.444 120.104 118.700 -0.067 0.000 2.741 231 N HA -0.252 4.501 4.740 0.022 0.000 0.250 231 N C -1.147 174.136 175.510 -0.379 0.000 1.115 231 N CA 0.586 53.451 53.050 -0.308 0.000 0.724 231 N CB -0.594 37.448 38.487 -0.743 0.000 1.090 231 N HN 0.706 nan 8.380 nan 0.000 0.558 232 N N 0.935 119.469 118.700 -0.276 0.000 2.508 232 N HA 0.372 5.125 4.740 0.022 0.000 0.285 232 N C -0.390 174.887 175.510 -0.388 0.000 1.144 232 N CA -0.203 52.614 53.050 -0.388 0.000 0.978 232 N CB 1.496 39.643 38.487 -0.567 0.000 1.180 232 N HN 0.131 nan 8.380 nan 0.000 0.484 233 L N 2.833 123.856 121.223 -0.334 0.000 2.301 233 L HA 0.344 4.697 4.340 0.022 0.000 0.278 233 L C -1.270 175.589 176.870 -0.019 0.000 1.022 233 L CA -0.689 54.067 54.840 -0.140 0.000 0.854 233 L CB 0.136 42.069 42.059 -0.211 0.000 1.226 233 L HN 0.494 nan 8.230 nan 0.000 0.429 234 Y N 2.407 122.753 120.300 0.077 0.000 2.434 234 Y HA 0.364 4.928 4.550 0.024 0.000 0.341 234 Y C 0.785 176.794 175.900 0.183 0.000 0.965 234 Y CA -0.678 57.488 58.100 0.110 0.000 1.205 234 Y CB 1.387 39.785 38.460 -0.102 0.000 1.121 234 Y HN 0.456 nan 8.280 nan 0.000 0.507 235 T N -0.077 114.698 114.554 0.368 0.000 2.876 235 T HA 0.367 4.731 4.350 0.022 0.000 0.289 235 T C -0.226 174.611 174.700 0.227 0.000 1.014 235 T CA -1.133 61.148 62.100 0.300 0.000 0.986 235 T CB 1.268 70.325 68.868 0.316 0.000 1.021 235 T HN 0.646 nan 8.240 nan 0.000 0.458 236 N N 0.554 119.354 118.700 0.168 0.000 2.727 236 N HA -0.128 4.625 4.740 0.022 0.000 0.251 236 N C -1.039 174.528 175.510 0.095 0.000 1.040 236 N CA 0.226 53.346 53.050 0.115 0.000 0.712 236 N CB -1.081 37.473 38.487 0.111 0.000 0.912 236 N HN 0.629 nan 8.380 nan 0.000 0.545 237 I N 1.058 121.673 120.570 0.075 0.000 2.337 237 I HA 0.057 4.240 4.170 0.022 0.000 0.291 237 I C 1.989 178.104 176.117 -0.003 0.000 1.046 237 I CA -0.035 61.288 61.300 0.038 0.000 1.324 237 I CB 1.081 39.087 38.000 0.010 0.000 1.409 237 I HN 0.217 nan 8.210 nan 0.000 0.494 238 T N 0.825 115.383 114.554 0.008 0.000 3.081 238 T HA 0.232 4.595 4.350 0.022 0.000 0.250 238 T C 1.219 175.910 174.700 -0.015 0.000 1.100 238 T CA 0.605 62.704 62.100 -0.002 0.000 1.038 238 T CB 0.166 69.045 68.868 0.019 0.000 0.962 238 T HN 0.612 nan 8.240 nan 0.000 0.516 239 G N 1.147 109.937 108.800 -0.017 0.000 2.561 239 G HA2 0.509 4.482 3.960 0.022 0.000 0.197 239 G HA3 0.509 4.482 3.960 0.022 0.000 0.197 239 G C 0.149 175.034 174.900 -0.026 0.000 1.250 239 G CA 0.334 45.431 45.100 -0.005 0.000 0.703 239 G HN 0.872 nan 8.290 nan 0.000 0.625 240 S N -1.668 114.013 115.700 -0.031 0.000 2.587 240 S HA 0.700 5.184 4.470 0.022 0.000 0.269 240 S C 0.124 174.668 174.600 -0.095 0.000 1.154 240 S CA 0.125 58.280 58.200 -0.075 0.000 0.824 240 S CB 1.352 64.531 63.200 -0.036 0.000 1.118 240 S HN 0.882 nan 8.310 nan 0.000 0.462 241 G N 0.180 108.888 108.800 -0.154 0.000 3.198 241 G HA2 0.513 4.486 3.960 0.022 0.000 0.203 241 G HA3 0.513 4.486 3.960 0.022 0.000 0.203 241 G C -0.737 174.054 174.900 -0.182 0.000 1.950 241 G CA -0.772 44.211 45.100 -0.195 0.000 0.798 241 G HN 0.639 nan 8.290 nan 0.000 0.720 242 L N 1.910 123.000 121.223 -0.221 0.000 2.433 242 L HA 0.304 4.658 4.340 0.022 0.000 0.275 242 L C -0.155 176.659 176.870 -0.094 0.000 1.128 242 L CA -0.228 54.521 54.840 -0.152 0.000 0.875 242 L CB 0.684 42.657 42.059 -0.143 0.000 1.171 242 L HN 0.257 nan 8.230 nan 0.000 0.463 243 N N 3.019 121.710 118.700 -0.015 0.000 2.621 243 N HA 0.230 4.983 4.740 0.022 0.000 0.237 243 N C -1.161 174.423 175.510 0.124 0.000 0.997 243 N CA -0.393 52.687 53.050 0.049 0.000 0.918 243 N CB 1.191 39.710 38.487 0.052 0.000 1.122 243 N HN 0.227 nan 8.380 nan 0.000 0.510 244 V N 4.777 124.819 119.914 0.213 0.000 2.356 244 V HA 0.389 4.522 4.120 0.022 0.000 0.258 244 V C 0.767 176.994 176.094 0.222 0.000 1.065 244 V CA -0.318 62.132 62.300 0.249 0.000 0.935 244 V CB -0.294 31.754 31.823 0.374 0.000 1.061 244 V HN 0.450 nan 8.190 nan 0.000 0.484 245 R N 2.613 123.211 120.500 0.163 0.000 2.923 245 R HA 0.563 4.916 4.340 0.022 0.000 0.252 245 R C -0.290 176.060 176.300 0.083 0.000 1.130 245 R CA -0.974 55.203 56.100 0.129 0.000 1.043 245 R CB 0.641 31.014 30.300 0.121 0.000 1.205 245 R HN 0.447 nan 8.270 nan 0.000 0.495 246 Q N 2.134 121.958 119.800 0.040 0.000 2.423 246 Q HA -0.300 4.053 4.340 0.022 0.000 0.332 246 Q C -0.796 175.212 176.000 0.013 0.000 1.355 246 Q CA 0.801 56.609 55.803 0.010 0.000 0.947 246 Q CB -1.773 26.976 28.738 0.019 0.000 1.189 246 Q HN 0.892 nan 8.270 nan 0.000 0.418 247 N N -3.022 115.684 118.700 0.009 0.000 2.708 247 N HA -0.195 4.558 4.740 0.022 0.000 0.251 247 N C 0.607 176.138 175.510 0.035 0.000 1.123 247 N CA 1.290 54.346 53.050 0.010 0.000 0.739 247 N CB -1.207 37.271 38.487 -0.014 0.000 1.113 247 N HN 0.621 nan 8.380 nan 0.000 0.561 248 G N -0.038 108.804 108.800 0.070 0.000 2.606 248 G HA2 0.345 4.318 3.960 0.022 0.000 0.252 248 G HA3 0.345 4.318 3.960 0.022 0.000 0.252 248 G C -0.062 174.916 174.900 0.129 0.000 1.206 248 G CA -0.166 44.996 45.100 0.102 0.000 0.861 248 G HN 0.232 nan 8.290 nan 0.000 0.561 249 Q N -0.781 119.130 119.800 0.185 0.000 2.337 249 Q HA 0.593 4.946 4.340 0.022 0.000 0.270 249 Q C -0.570 175.701 176.000 0.451 0.000 1.043 249 Q CA -0.714 55.251 55.803 0.270 0.000 0.794 249 Q CB 2.431 31.303 28.738 0.222 0.000 1.281 249 Q HN 0.712 nan 8.270 nan 0.000 0.446 250 A N 2.103 125.159 122.820 0.392 0.000 2.401 250 A HA 0.756 5.089 4.320 0.022 0.000 0.310 250 A C -1.705 175.871 177.584 -0.012 0.000 1.075 250 A CA -0.581 51.613 52.037 0.261 0.000 0.746 250 A CB 1.314 20.464 19.000 0.251 0.000 1.277 250 A HN 0.541 nan 8.150 nan 0.000 0.425 251 L N 2.768 123.745 121.223 -0.409 0.000 2.345 251 L HA 0.622 4.976 4.340 0.022 0.000 0.274 251 L C -1.274 175.576 176.870 -0.033 0.000 0.999 251 L CA -0.166 54.383 54.840 -0.486 0.000 0.849 251 L CB 0.598 41.915 42.059 -1.237 0.000 1.220 251 L HN 0.542 nan 8.230 nan 0.000 0.422 252 I N 5.214 125.819 120.570 0.058 0.000 2.347 252 I HA 0.380 4.564 4.170 0.022 0.000 0.283 252 I C -0.192 176.050 176.117 0.209 0.000 1.058 252 I CA -0.260 61.139 61.300 0.165 0.000 1.202 252 I CB 0.935 39.002 38.000 0.112 0.000 1.386 252 I HN 0.626 nan 8.210 nan 0.000 0.475 253 E N 7.367 127.727 120.200 0.267 0.000 2.234 253 E HA 0.314 4.678 4.350 0.022 0.000 0.266 253 E C -0.465 176.299 176.600 0.274 0.000 0.877 253 E CA -0.563 55.998 56.400 0.267 0.000 0.758 253 E CB 1.128 30.989 29.700 0.269 0.000 1.170 253 E HN 0.624 nan 8.360 nan 0.000 0.415 254 N N 3.222 122.065 118.700 0.238 0.000 2.738 254 N HA -0.155 4.598 4.740 0.022 0.000 0.249 254 N C -0.925 174.684 175.510 0.165 0.000 1.047 254 N CA 0.387 53.555 53.050 0.197 0.000 0.707 254 N CB -0.799 37.795 38.487 0.179 0.000 0.937 254 N HN 0.592 nan 8.380 nan 0.000 0.545 255 N N -0.078 118.732 118.700 0.183 0.000 2.459 255 N HA 0.352 5.106 4.740 0.022 0.000 0.288 255 N C -0.751 174.796 175.510 0.061 0.000 1.186 255 N CA -0.146 52.948 53.050 0.073 0.000 0.917 255 N CB 1.301 39.800 38.487 0.020 0.000 1.219 255 N HN 0.235 nan 8.380 nan 0.000 0.525 256 W N 2.331 123.499 121.300 -0.220 0.000 2.362 256 W HA 0.425 5.099 4.660 0.023 0.000 0.316 256 W C -1.851 174.541 176.519 -0.213 0.000 1.024 256 W CA -0.588 56.645 57.345 -0.188 0.000 1.270 256 W CB 0.251 29.613 29.460 -0.164 0.000 1.273 256 W HN 0.372 nan 8.180 nan 0.000 0.424 257 F N 3.918 123.741 119.950 -0.211 0.000 2.421 257 F HA 0.431 4.972 4.527 0.024 0.000 0.337 257 F C 0.208 175.893 175.800 -0.192 0.000 1.105 257 F CA -0.536 57.415 58.000 -0.082 0.000 1.049 257 F CB 1.817 40.706 39.000 -0.185 0.000 1.139 257 F HN 0.279 nan 8.300 nan 0.000 0.479 258 E N 1.939 122.274 120.200 0.225 0.000 2.381 258 E HA 0.251 4.614 4.350 0.022 0.000 0.286 258 E C -1.369 175.340 176.600 0.183 0.000 0.960 258 E CA -0.874 55.661 56.400 0.224 0.000 0.793 258 E CB 1.110 31.058 29.700 0.414 0.000 1.225 258 E HN 0.581 nan 8.360 nan 0.000 0.420 259 K N 0.521 120.995 120.400 0.123 0.000 3.451 259 K HA -0.188 4.145 4.320 0.022 0.000 0.273 259 K C -1.215 175.402 176.600 0.029 0.000 0.944 259 K CA 0.868 57.196 56.287 0.068 0.000 0.734 259 K CB -1.518 31.040 32.500 0.097 0.000 1.437 259 K HN 0.404 nan 8.250 nan 0.000 0.454 260 A N 1.322 124.113 122.820 -0.049 0.000 2.414 260 A HA 0.766 5.099 4.320 0.022 0.000 0.306 260 A C -0.301 177.111 177.584 -0.287 0.000 1.054 260 A CA -0.828 51.142 52.037 -0.111 0.000 0.724 260 A CB 1.127 20.094 19.000 -0.054 0.000 1.267 260 A HN 0.310 nan 8.150 nan 0.000 0.418 261 I N 2.057 122.464 120.570 -0.270 0.000 2.354 261 I HA 0.252 4.436 4.170 0.022 0.000 0.292 261 I C -0.210 175.655 176.117 -0.419 0.000 0.989 261 I CA -0.677 60.409 61.300 -0.356 0.000 1.188 261 I CB 1.180 39.062 38.000 -0.196 0.000 1.342 261 I HN 0.725 nan 8.210 nan 0.000 0.457 262 N N 5.011 123.315 118.700 -0.659 0.000 2.705 262 N HA -0.154 4.599 4.740 0.022 0.000 0.255 262 N C -2.038 173.200 175.510 -0.453 0.000 1.008 262 N CA 0.158 52.904 53.050 -0.506 0.000 0.742 262 N CB -0.879 37.521 38.487 -0.144 0.000 0.906 262 N HN 0.456 nan 8.380 nan 0.000 0.541 263 P HA -0.112 nan 4.420 nan 0.000 0.216 263 P C 0.403 177.460 177.300 -0.404 0.000 1.153 263 P CA 1.125 63.938 63.100 -0.479 0.000 0.858 263 P CB 0.448 31.741 31.700 -0.678 0.000 0.789 264 V N -1.553 118.153 119.914 -0.347 0.000 2.482 264 V HA 0.524 4.657 4.120 0.022 0.000 0.295 264 V C -0.070 175.726 176.094 -0.496 0.000 1.026 264 V CA -0.284 61.677 62.300 -0.566 0.000 0.856 264 V CB 1.671 32.889 31.823 -1.007 0.000 1.001 264 V HN -0.041 nan 8.190 nan 0.000 0.424 265 T N 2.316 116.649 114.554 -0.368 0.000 2.731 265 T HA 0.631 4.994 4.350 0.022 0.000 0.300 265 T C -1.442 173.381 174.700 0.205 0.000 1.283 265 T CA -0.279 61.792 62.100 -0.048 0.000 1.005 265 T CB 2.136 71.023 68.868 0.032 0.000 1.420 265 T HN 0.635 nan 8.240 nan 0.000 0.503 266 S N 0.840 116.709 115.700 0.281 0.000 2.461 266 S HA 0.584 5.067 4.470 0.022 0.000 0.216 266 S C -0.868 173.863 174.600 0.220 0.000 1.201 266 S CA -0.745 57.636 58.200 0.301 0.000 1.171 266 S CB -0.154 63.286 63.200 0.399 0.000 1.169 266 S HN 0.835 nan 8.310 nan 0.000 0.456 267 R N 2.054 122.571 120.500 0.028 0.000 2.817 267 R HA 0.657 5.010 4.340 0.022 0.000 0.268 267 R C -0.806 175.386 176.300 -0.179 0.000 1.027 267 R CA -0.862 55.153 56.100 -0.142 0.000 0.928 267 R CB 0.315 30.291 30.300 -0.540 0.000 1.228 267 R HN 0.336 nan 8.270 nan 0.000 0.469 268 Y N -2.157 118.227 120.300 0.141 0.000 4.928 268 Y HA -0.233 4.329 4.550 0.019 0.000 0.272 268 Y C 0.193 176.139 175.900 0.078 0.000 0.889 268 Y CA 1.085 59.237 58.100 0.086 0.000 1.783 268 Y CB -2.055 36.438 38.460 0.054 0.000 1.218 268 Y HN 0.790 nan 8.280 nan 0.000 0.500 269 D N -1.099 119.428 120.400 0.211 0.000 2.463 269 D HA 0.379 5.032 4.640 0.022 0.000 0.237 269 D C 2.186 178.529 176.300 0.072 0.000 1.013 269 D CA 1.810 55.877 54.000 0.112 0.000 0.910 269 D CB 0.024 40.857 40.800 0.054 0.000 1.080 269 D HN 0.430 nan 8.370 nan 0.000 0.498 270 G N 1.434 110.306 108.800 0.121 0.000 2.176 270 G HA2 -0.264 3.710 3.960 0.022 0.000 0.253 270 G HA3 -0.264 3.710 3.960 0.022 0.000 0.253 270 G C 0.356 175.189 174.900 -0.112 0.000 0.979 270 G CA 0.899 46.065 45.100 0.111 0.000 0.641 270 G HN 0.551 nan 8.290 nan 0.000 0.530 271 K N -2.298 117.852 120.400 -0.416 0.000 2.680 271 K HA 0.521 4.854 4.320 0.022 0.000 0.295 271 K C -0.115 176.005 176.600 -0.799 0.000 1.052 271 K CA -0.435 55.390 56.287 -0.771 0.000 0.863 271 K CB -0.073 32.221 32.500 -0.344 0.000 1.549 271 K HN 0.277 nan 8.250 nan 0.000 0.391 272 N N -0.034 118.270 118.700 -0.660 0.000 2.725 272 N HA -0.163 4.590 4.740 0.022 0.000 0.251 272 N C -1.162 174.179 175.510 -0.281 0.000 1.031 272 N CA 0.990 53.824 53.050 -0.360 0.000 0.720 272 N CB -1.626 36.748 38.487 -0.189 0.000 0.930 272 N HN 0.443 nan 8.380 nan 0.000 0.543 273 F N 0.604 120.534 119.950 -0.034 0.000 2.572 273 F HA 0.310 4.851 4.527 0.025 0.000 0.370 273 F C 1.995 177.751 175.800 -0.073 0.000 1.103 273 F CA 0.093 58.065 58.000 -0.047 0.000 1.286 273 F CB 0.140 39.083 39.000 -0.095 0.000 1.105 273 F HN 0.118 nan 8.300 nan 0.000 0.583 274 G N 0.970 109.855 108.800 0.141 0.000 2.563 274 G HA2 0.562 4.535 3.960 0.022 0.000 0.283 274 G HA3 0.562 4.535 3.960 0.022 0.000 0.283 274 G C -0.435 174.405 174.900 -0.100 0.000 1.309 274 G CA -0.285 44.852 45.100 0.060 0.000 1.022 274 G HN 0.778 nan 8.290 nan 0.000 0.501 275 T N -3.033 111.463 114.554 -0.097 0.000 2.907 275 T HA 0.709 5.072 4.350 0.022 0.000 0.290 275 T C -1.318 173.343 174.700 -0.064 0.000 1.066 275 T CA -0.829 61.077 62.100 -0.323 0.000 1.012 275 T CB 1.936 70.677 68.868 -0.212 0.000 1.184 275 T HN 1.106 nan 8.240 nan 0.000 0.522 276 W N -0.699 120.593 121.300 -0.013 0.000 3.256 276 W HA 0.716 5.388 4.660 0.021 0.000 0.324 276 W C -2.271 174.205 176.519 -0.072 0.000 1.196 276 W CA -1.416 55.902 57.345 -0.046 0.000 1.206 276 W CB 0.758 30.147 29.460 -0.119 0.000 1.385 276 W HN 0.504 nan 8.180 nan 0.000 0.522 277 V N 4.167 124.192 119.914 0.186 0.000 2.357 277 V HA 0.460 4.593 4.120 0.022 0.000 0.284 277 V C -0.141 175.988 176.094 0.058 0.000 1.018 277 V CA -0.878 61.479 62.300 0.095 0.000 0.841 277 V CB 0.999 32.866 31.823 0.074 0.000 0.991 277 V HN 0.576 nan 8.190 nan 0.000 0.437 278 L N 6.341 127.575 121.223 0.018 0.000 2.317 278 L HA 0.761 5.114 4.340 0.022 0.000 0.281 278 L C -0.224 176.686 176.870 0.065 0.000 1.024 278 L CA -0.483 54.334 54.840 -0.038 0.000 0.810 278 L CB 1.517 43.378 42.059 -0.330 0.000 1.240 278 L HN 0.734 nan 8.230 nan 0.000 0.427 279 K N 1.125 121.606 120.400 0.136 0.000 2.570 279 K HA 0.534 4.867 4.320 0.022 0.000 0.256 279 K C 0.161 176.873 176.600 0.186 0.000 0.939 279 K CA -0.305 56.073 56.287 0.152 0.000 0.833 279 K CB 1.662 34.227 32.500 0.108 0.000 1.318 279 K HN 0.612 nan 8.250 nan 0.000 0.433 280 G N 1.931 110.839 108.800 0.180 0.000 2.166 280 G HA2 -0.283 3.691 3.960 0.022 0.000 0.260 280 G HA3 -0.283 3.691 3.960 0.022 0.000 0.260 280 G C -0.400 174.615 174.900 0.191 0.000 0.986 280 G CA 0.343 45.542 45.100 0.166 0.000 0.683 280 G HN 0.725 nan 8.290 nan 0.000 0.527 281 N N 0.700 119.557 118.700 0.262 0.000 2.424 281 N HA 0.104 4.858 4.740 0.022 0.000 0.257 281 N C 1.673 177.233 175.510 0.082 0.000 1.250 281 N CA 0.153 53.366 53.050 0.271 0.000 0.946 281 N CB 0.256 39.074 38.487 0.551 0.000 1.175 281 N HN 0.425 nan 8.380 nan 0.000 0.477 282 N N 0.905 119.522 118.700 -0.137 0.000 2.205 282 N HA -0.141 4.612 4.740 0.022 0.000 0.186 282 N C 0.396 175.666 175.510 -0.400 0.000 1.015 282 N CA 1.068 53.818 53.050 -0.501 0.000 0.862 282 N CB -0.119 37.421 38.487 -1.578 0.000 0.986 282 N HN 0.491 nan 8.380 nan 0.000 0.429 283 I N 1.500 121.850 120.570 -0.366 0.000 2.371 283 I HA 0.059 4.242 4.170 0.022 0.000 0.290 283 I C 1.171 177.106 176.117 -0.304 0.000 1.028 283 I CA -0.185 60.839 61.300 -0.461 0.000 1.345 283 I CB 1.564 38.921 38.000 -1.072 0.000 1.407 283 I HN 0.183 nan 8.210 nan 0.000 0.501 284 T N 1.891 116.323 114.554 -0.204 0.000 2.964 284 T HA 0.217 4.580 4.350 0.022 0.000 0.249 284 T C 0.351 175.087 174.700 0.060 0.000 1.000 284 T CA -0.165 61.962 62.100 0.045 0.000 0.992 284 T CB 0.342 69.241 68.868 0.052 0.000 1.087 284 T HN 0.630 nan 8.240 nan 0.000 0.489 285 K N 0.212 120.503 120.400 -0.183 0.000 2.555 285 K HA 0.521 4.854 4.320 0.022 0.000 0.279 285 K C -2.965 173.298 176.600 -0.563 0.000 0.986 285 K CA -2.028 54.147 56.287 -0.187 0.000 0.880 285 K CB 1.370 33.797 32.500 -0.120 0.000 1.474 285 K HN -0.390 nan 8.250 nan 0.000 0.433 286 P HA -0.209 nan 4.420 nan 0.000 0.218 286 P C 1.014 177.766 177.300 -0.914 0.000 1.146 286 P CA 1.910 64.254 63.100 -1.260 0.000 0.813 286 P CB 0.015 31.434 31.700 -0.468 0.000 0.778 287 A N -0.316 122.226 122.820 -0.463 0.000 2.070 287 A HA -0.182 4.151 4.320 0.022 0.000 0.220 287 A C 1.760 179.183 177.584 -0.267 0.000 1.159 287 A CA 1.651 53.525 52.037 -0.271 0.000 0.656 287 A CB -1.056 17.840 19.000 -0.174 0.000 0.800 287 A HN 0.103 nan 8.150 nan 0.000 0.453 288 D N -0.863 119.324 120.400 -0.355 0.000 2.347 288 D HA -0.023 4.631 4.640 0.022 0.000 0.215 288 D C 1.243 177.494 176.300 -0.082 0.000 0.976 288 D CA 0.388 54.247 54.000 -0.236 0.000 0.884 288 D CB -0.278 40.433 40.800 -0.148 0.000 0.915 288 D HN 0.394 nan 8.370 nan 0.000 0.526 289 F N 1.977 121.864 119.950 -0.105 0.000 2.069 289 F HA -0.208 4.332 4.527 0.021 0.000 0.298 289 F C 2.753 178.504 175.800 -0.082 0.000 1.113 289 F CA 0.986 58.944 58.000 -0.071 0.000 1.214 289 F CB -1.501 37.519 39.000 0.035 0.000 0.978 289 F HN -0.005 nan 8.300 nan 0.000 0.474 290 S N -0.854 114.910 115.700 0.106 0.000 2.368 290 S HA -0.195 4.288 4.470 0.022 0.000 0.225 290 S C 1.962 176.518 174.600 -0.073 0.000 1.030 290 S CA 1.796 60.006 58.200 0.017 0.000 0.999 290 S CB -1.305 61.894 63.200 -0.002 0.000 0.844 290 S HN 0.389 nan 8.310 nan 0.000 0.459 291 T N 0.724 115.160 114.554 -0.198 0.000 2.759 291 T HA -0.061 4.303 4.350 0.022 0.000 0.269 291 T C 0.726 175.143 174.700 -0.471 0.000 1.042 291 T CA 1.542 63.398 62.100 -0.407 0.000 1.140 291 T CB -0.459 67.997 68.868 -0.687 0.000 0.864 291 T HN 0.621 nan 8.240 nan 0.000 0.455 292 Y N 0.898 121.178 120.300 -0.034 0.000 2.607 292 Y HA 0.417 4.979 4.550 0.020 0.000 0.266 292 Y C 1.013 176.900 175.900 -0.022 0.000 1.178 292 Y CA -1.254 56.823 58.100 -0.039 0.000 1.226 292 Y CB -0.501 37.870 38.460 -0.149 0.000 1.144 292 Y HN -0.008 nan 8.280 nan 0.000 0.528 293 S N 1.218 116.959 115.700 0.068 0.000 3.628 293 S HA -0.139 4.344 4.470 0.022 0.000 0.373 293 S C -0.301 174.271 174.600 -0.046 0.000 0.968 293 S CA 0.225 58.438 58.200 0.022 0.000 1.215 293 S CB -1.588 61.636 63.200 0.040 0.000 0.912 293 S HN 0.232 nan 8.310 nan 0.000 0.495 294 I N 2.604 123.117 120.570 -0.095 0.000 2.321 294 I HA 0.401 4.584 4.170 0.022 0.000 0.291 294 I C 1.044 176.873 176.117 -0.480 0.000 0.998 294 I CA -0.116 60.970 61.300 -0.358 0.000 1.227 294 I CB 0.901 38.633 38.000 -0.447 0.000 1.368 294 I HN 0.441 nan 8.210 nan 0.000 0.466 295 T N 1.762 115.953 114.554 -0.604 0.000 2.930 295 T HA 0.738 5.101 4.350 0.022 0.000 0.290 295 T C -1.098 173.128 174.700 -0.791 0.000 1.052 295 T CA -0.786 61.023 62.100 -0.485 0.000 1.017 295 T CB 1.921 70.662 68.868 -0.211 0.000 1.137 295 T HN 0.421 nan 8.240 nan 0.000 0.511 296 W N 0.388 121.597 121.300 -0.151 0.000 2.936 296 W HA 0.623 5.285 4.660 0.004 0.000 0.338 296 W C -0.070 176.396 176.519 -0.088 0.000 1.121 296 W CA -0.659 56.605 57.345 -0.135 0.000 1.209 296 W CB 2.240 31.625 29.460 -0.124 0.000 1.420 296 W HN 1.091 nan 8.180 nan 0.000 0.516 297 T N -1.175 113.459 114.554 0.133 0.000 2.887 297 T HA 0.899 5.262 4.350 0.022 0.000 0.292 297 T C -0.314 174.332 174.700 -0.090 0.000 1.087 297 T CA -0.774 61.338 62.100 0.020 0.000 1.009 297 T CB 1.663 70.510 68.868 -0.036 0.000 1.203 297 T HN 0.648 nan 8.240 nan 0.000 0.518 298 A N 0.354 123.066 122.820 -0.179 0.000 2.378 298 A HA 0.853 5.186 4.320 0.022 0.000 0.293 298 A C -0.454 176.772 177.584 -0.596 0.000 1.250 298 A CA -0.406 51.319 52.037 -0.520 0.000 0.915 298 A CB 0.393 19.316 19.000 -0.128 0.000 1.402 298 A HN 1.026 nan 8.150 nan 0.000 0.502 299 D N -3.813 116.177 120.400 -0.683 0.000 2.583 299 D HA 0.430 5.083 4.640 0.022 0.000 0.248 299 D C 0.872 177.151 176.300 -0.033 0.000 1.209 299 D CA 0.382 54.217 54.000 -0.275 0.000 0.848 299 D CB 1.415 42.052 40.800 -0.272 0.000 1.431 299 D HN 0.440 nan 8.370 nan 0.000 0.436 300 T N -1.291 113.292 114.554 0.048 0.000 3.035 300 T HA 0.130 4.493 4.350 0.022 0.000 0.268 300 T C 0.739 175.513 174.700 0.123 0.000 1.109 300 T CA 0.686 62.834 62.100 0.081 0.000 1.119 300 T CB -0.031 68.874 68.868 0.063 0.000 0.900 300 T HN 0.130 nan 8.240 nan 0.000 0.503 301 K N 1.591 122.090 120.400 0.164 0.000 2.166 301 K HA 0.474 4.808 4.320 0.022 0.000 0.245 301 K C -2.956 173.826 176.600 0.303 0.000 0.967 301 K CA -2.666 53.738 56.287 0.195 0.000 0.863 301 K CB 1.198 33.811 32.500 0.189 0.000 1.107 301 K HN -0.062 nan 8.250 nan 0.000 0.436 302 P HA -0.074 nan 4.420 nan 0.000 0.265 302 P C -1.385 176.178 177.300 0.439 0.000 1.187 302 P CA 0.527 63.812 63.100 0.309 0.000 0.766 302 P CB 0.155 32.049 31.700 0.324 0.000 0.820 303 Y N -0.175 120.144 120.300 0.032 0.000 2.705 303 Y HA 0.770 5.332 4.550 0.021 0.000 0.332 303 Y C -1.753 173.886 175.900 -0.436 0.000 1.221 303 Y CA -1.527 56.514 58.100 -0.098 0.000 1.059 303 Y CB 0.636 39.069 38.460 -0.045 0.000 1.298 303 Y HN 0.058 nan 8.280 nan 0.000 0.459 304 V N 2.533 122.213 119.914 -0.390 0.000 2.569 304 V HA 0.433 4.566 4.120 0.022 0.000 0.301 304 V C -1.134 175.019 176.094 0.099 0.000 1.044 304 V CA -0.814 61.262 62.300 -0.373 0.000 0.874 304 V CB 1.578 33.085 31.823 -0.527 0.000 1.002 304 V HN 0.803 nan 8.190 nan 0.000 0.424 305 N N 2.253 120.971 118.700 0.030 0.000 2.430 305 N HA 0.618 5.371 4.740 0.022 0.000 0.298 305 N C 0.339 175.731 175.510 -0.197 0.000 1.130 305 N CA -0.401 52.623 53.050 -0.043 0.000 0.894 305 N CB 2.152 40.526 38.487 -0.188 0.000 1.209 305 N HN 0.798 nan 8.380 nan 0.000 0.503 306 A N 0.768 123.317 122.820 -0.451 0.000 2.840 306 A HA 0.025 4.359 4.320 0.022 0.000 0.269 306 A C 0.714 178.013 177.584 -0.473 0.000 1.439 306 A CA -0.316 51.534 52.037 -0.311 0.000 1.083 306 A CB -0.697 17.910 19.000 -0.656 0.000 1.019 306 A HN 0.636 nan 8.150 nan 0.000 0.607 307 D N -0.911 118.965 120.400 -0.874 0.000 2.348 307 D HA -0.060 4.593 4.640 0.022 0.000 0.216 307 D C 1.094 177.411 176.300 0.029 0.000 0.970 307 D CA 1.164 54.711 54.000 -0.755 0.000 0.889 307 D CB -0.175 39.977 40.800 -1.081 0.000 0.912 307 D HN 0.258 nan 8.370 nan 0.000 0.524 308 S N -0.988 114.734 115.700 0.037 0.000 2.517 308 S HA 0.005 4.489 4.470 0.022 0.000 0.214 308 S C 0.295 175.034 174.600 0.230 0.000 0.991 308 S CA -0.505 57.751 58.200 0.092 0.000 0.906 308 S CB -0.428 62.786 63.200 0.024 0.000 0.789 308 S HN 0.420 nan 8.310 nan 0.000 0.513 309 W N 3.677 125.030 121.300 0.088 0.000 6.562 309 W HA -0.269 4.402 4.660 0.019 0.000 0.418 309 W C -0.850 175.726 176.519 0.095 0.000 1.645 309 W CA 1.159 58.576 57.345 0.121 0.000 1.086 309 W CB -1.830 27.714 29.460 0.141 0.000 2.865 309 W HN 0.301 nan 8.180 nan 0.000 1.517 310 T N -1.086 113.497 114.554 0.049 0.000 2.906 310 T HA 0.569 4.932 4.350 0.022 0.000 0.295 310 T C 0.176 174.901 174.700 0.043 0.000 1.075 310 T CA -0.706 61.414 62.100 0.033 0.000 1.005 310 T CB 1.682 70.572 68.868 0.036 0.000 1.136 310 T HN 0.031 nan 8.240 nan 0.000 0.498 311 S N 1.532 117.243 115.700 0.017 0.000 2.549 311 S HA 0.298 4.781 4.470 0.022 0.000 0.283 311 S C 1.450 175.980 174.600 -0.117 0.000 1.320 311 S CA -0.197 58.006 58.200 0.004 0.000 1.058 311 S CB 0.559 63.763 63.200 0.006 0.000 0.882 311 S HN 0.970 nan 8.310 nan 0.000 0.498 312 T N -0.584 113.778 114.554 -0.320 0.000 3.054 312 T HA 0.525 4.888 4.350 0.022 0.000 0.255 312 T C 0.699 175.224 174.700 -0.291 0.000 1.035 312 T CA 0.109 61.963 62.100 -0.410 0.000 0.941 312 T CB 0.197 68.585 68.868 -0.799 0.000 1.026 312 T HN 0.761 nan 8.240 nan 0.000 0.533 313 G N 0.967 109.655 108.800 -0.187 0.000 2.500 313 G HA2 0.524 4.498 3.960 0.022 0.000 0.299 313 G HA3 0.524 4.498 3.960 0.022 0.000 0.299 313 G C -0.890 173.996 174.900 -0.023 0.000 1.242 313 G CA -0.092 44.947 45.100 -0.101 0.000 0.859 313 G HN 0.531 nan 8.290 nan 0.000 0.481 314 T N -2.592 111.972 114.554 0.017 0.000 2.841 314 T HA 0.818 5.181 4.350 0.022 0.000 0.276 314 T C -1.295 173.509 174.700 0.173 0.000 1.003 314 T CA -0.779 61.363 62.100 0.070 0.000 0.995 314 T CB 2.334 71.220 68.868 0.030 0.000 1.260 314 T HN 1.196 nan 8.240 nan 0.000 0.581 315 F N 0.815 120.765 119.950 0.001 0.000 2.615 315 F HA 0.597 5.138 4.527 0.022 0.000 0.312 315 F C -2.722 173.079 175.800 0.001 0.000 1.119 315 F CA -1.859 56.148 58.000 0.013 0.000 0.979 315 F CB 1.290 40.303 39.000 0.021 0.000 1.266 315 F HN 0.531 nan 8.300 nan 0.000 0.444 316 P HA 0.215 nan 4.420 nan 0.000 0.270 316 P C -0.828 176.400 177.300 -0.120 0.000 1.223 316 P CA -0.217 62.700 63.100 -0.304 0.000 0.785 316 P CB 0.454 31.918 31.700 -0.394 0.000 0.923 317 T N 1.130 115.657 114.554 -0.044 0.000 2.871 317 T HA 0.062 4.425 4.350 0.022 0.000 0.296 317 T C 0.330 175.023 174.700 -0.012 0.000 0.998 317 T CA -0.197 61.903 62.100 -0.001 0.000 1.162 317 T CB -0.113 68.748 68.868 -0.012 0.000 0.947 317 T HN 0.083 nan 8.240 nan 0.000 0.536 318 V N 4.441 124.340 119.914 -0.024 0.000 2.458 318 V HA 0.097 4.230 4.120 0.022 0.000 0.287 318 V C 1.538 177.488 176.094 -0.240 0.000 1.009 318 V CA 0.286 62.467 62.300 -0.198 0.000 1.091 318 V CB -0.095 31.488 31.823 -0.399 0.000 0.960 318 V HN 1.146 nan 8.190 nan 0.000 0.476 319 A N 5.843 128.546 122.820 -0.195 0.000 1.851 319 A HA -0.083 4.251 4.320 0.022 0.000 0.216 319 A C 0.969 178.529 177.584 -0.041 0.000 1.195 319 A CA 1.543 53.557 52.037 -0.038 0.000 0.622 319 A CB -0.531 18.567 19.000 0.163 0.000 0.831 319 A HN 0.907 nan 8.150 nan 0.000 0.444 320 Y N -0.804 119.495 120.300 -0.002 0.000 2.260 320 Y HA 0.511 5.074 4.550 0.022 0.000 0.339 320 Y C 0.112 176.071 175.900 0.098 0.000 1.317 320 Y CA -1.335 56.774 58.100 0.016 0.000 1.514 320 Y CB -0.120 38.312 38.460 -0.046 0.000 1.382 320 Y HN 0.217 nan 8.280 nan 0.000 0.581 321 N N 0.556 119.437 118.700 0.301 0.000 2.499 321 N HA 0.403 5.156 4.740 0.022 0.000 0.281 321 N C -1.749 173.984 175.510 0.372 0.000 1.098 321 N CA -0.522 52.660 53.050 0.220 0.000 0.979 321 N CB 0.767 39.325 38.487 0.119 0.000 1.121 321 N HN 0.671 nan 8.380 nan 0.000 0.466 322 Y N -1.760 118.556 120.300 0.028 0.000 2.604 322 Y HA 0.508 5.072 4.550 0.022 0.000 0.331 322 Y C -1.705 174.165 175.900 -0.051 0.000 1.158 322 Y CA -1.186 56.917 58.100 0.005 0.000 1.056 322 Y CB 0.937 39.350 38.460 -0.078 0.000 1.330 322 Y HN 0.243 nan 8.280 nan 0.000 0.457 323 S N 4.303 119.973 115.700 -0.051 0.000 2.524 323 S HA 0.430 4.913 4.470 0.022 0.000 0.227 323 S C -2.928 171.707 174.600 0.058 0.000 1.304 323 S CA -0.978 57.149 58.200 -0.121 0.000 1.185 323 S CB 0.893 64.069 63.200 -0.040 0.000 1.104 323 S HN 0.593 nan 8.310 nan 0.000 0.475 324 P HA 0.306 nan 4.420 nan 0.000 0.275 324 P C 0.277 177.648 177.300 0.118 0.000 1.228 324 P CA -0.396 62.814 63.100 0.183 0.000 0.786 324 P CB 0.857 32.665 31.700 0.180 0.000 0.927 325 V N 0.310 120.308 119.914 0.140 0.000 3.556 325 V HA 0.527 4.660 4.120 0.022 0.000 0.292 325 V C 0.632 176.776 176.094 0.083 0.000 1.030 325 V CA -0.591 61.764 62.300 0.091 0.000 1.009 325 V CB 0.283 32.155 31.823 0.081 0.000 1.242 325 V HN 0.744 nan 8.190 nan 0.000 0.431 326 S N 0.215 115.960 115.700 0.074 0.000 2.614 326 S HA 0.534 5.018 4.470 0.022 0.000 0.265 326 S C 1.230 175.899 174.600 0.116 0.000 1.303 326 S CA -0.043 58.214 58.200 0.095 0.000 1.000 326 S CB 0.979 64.233 63.200 0.091 0.000 0.935 326 S HN 1.748 nan 8.310 nan 0.000 0.551 327 A N 0.558 123.480 122.820 0.170 0.000 2.019 327 A HA -0.096 4.237 4.320 0.022 0.000 0.219 327 A C 2.220 180.023 177.584 0.365 0.000 1.164 327 A CA 1.785 53.982 52.037 0.266 0.000 0.644 327 A CB -1.051 18.113 19.000 0.272 0.000 0.805 327 A HN 0.861 nan 8.150 nan 0.000 0.449 328 Q N -0.600 119.368 119.800 0.281 0.000 2.079 328 Q HA -0.141 4.212 4.340 0.022 0.000 0.200 328 Q C 2.086 178.047 176.000 -0.065 0.000 0.974 328 Q CA 1.913 57.799 55.803 0.138 0.000 0.840 328 Q CB -1.024 27.813 28.738 0.166 0.000 0.898 328 Q HN 0.618 nan 8.270 nan 0.000 0.430 329 c N -1.000 117.596 118.600 -0.006 0.000 2.422 329 c HA -0.045 4.538 4.570 0.022 0.000 0.279 329 c C 2.428 176.469 174.090 -0.082 0.000 1.305 329 c CA 0.875 57.182 56.329 -0.036 0.000 1.757 329 c CB -0.979 41.533 42.510 0.004 0.000 1.962 329 c HN 0.431 nan 8.230 nan 0.000 0.499 330 V N 1.465 121.332 119.914 -0.077 0.000 2.261 330 V HA -0.180 3.954 4.120 0.022 0.000 0.246 330 V C 2.608 178.540 176.094 -0.270 0.000 1.047 330 V CA 2.415 64.639 62.300 -0.126 0.000 1.015 330 V CB -0.838 30.941 31.823 -0.073 0.000 0.642 330 V HN 0.551 nan 8.190 nan 0.000 0.446 331 K N 0.714 120.853 120.400 -0.435 0.000 2.074 331 K HA -0.224 4.109 4.320 0.022 0.000 0.209 331 K C 1.668 177.956 176.600 -0.520 0.000 1.048 331 K CA 2.225 58.043 56.287 -0.782 0.000 0.926 331 K CB -0.594 30.904 32.500 -1.669 0.000 0.713 331 K HN 0.493 nan 8.250 nan 0.000 0.444 332 D N -0.238 119.945 120.400 -0.362 0.000 2.123 332 D HA -0.070 4.583 4.640 0.022 0.000 0.200 332 D C 1.538 177.752 176.300 -0.143 0.000 0.976 332 D CA 1.039 54.904 54.000 -0.225 0.000 0.831 332 D CB 0.130 40.844 40.800 -0.144 0.000 0.974 332 D HN 0.196 nan 8.370 nan 0.000 0.469 333 K N -0.045 120.299 120.400 -0.092 0.000 2.350 333 K HA 0.112 4.445 4.320 0.022 0.000 0.196 333 K C 2.005 178.674 176.600 0.115 0.000 1.084 333 K CA -0.238 56.077 56.287 0.047 0.000 0.967 333 K CB -0.417 32.151 32.500 0.112 0.000 0.950 333 K HN 0.020 nan 8.250 nan 0.000 0.512 334 L N 2.898 124.107 121.223 -0.023 0.000 2.034 334 L HA -0.165 4.188 4.340 0.022 0.000 0.217 334 L C -1.141 175.711 176.870 -0.030 0.000 1.077 334 L CA 2.119 56.954 54.840 -0.008 0.000 0.769 334 L CB -1.388 40.569 42.059 -0.169 0.000 0.890 334 L HN 0.050 nan 8.230 nan 0.000 0.435 335 P HA -0.110 nan 4.420 nan 0.000 0.222 335 P C 1.270 178.503 177.300 -0.112 0.000 1.142 335 P CA 1.673 64.617 63.100 -0.260 0.000 0.788 335 P CB -0.321 31.170 31.700 -0.348 0.000 0.767 336 G N -3.216 105.555 108.800 -0.049 0.000 2.939 336 G HA2 -0.103 3.870 3.960 0.022 0.000 0.210 336 G HA3 -0.103 3.870 3.960 0.022 0.000 0.210 336 G C 0.665 175.396 174.900 -0.281 0.000 1.160 336 G CA 0.221 45.215 45.100 -0.176 0.000 0.770 336 G HN 0.251 nan 8.290 nan 0.000 0.543 337 Y N 0.239 120.572 120.300 0.055 0.000 2.535 337 Y HA 0.530 5.093 4.550 0.022 0.000 0.264 337 Y C 1.737 177.791 175.900 0.257 0.000 1.087 337 Y CA -0.607 57.590 58.100 0.162 0.000 1.285 337 Y CB 0.258 38.868 38.460 0.251 0.000 1.200 337 Y HN 0.171 nan 8.280 nan 0.000 0.514 338 A N 0.819 123.826 122.820 0.312 0.000 2.371 338 A HA 0.586 4.920 4.320 0.022 0.000 0.257 338 A C 1.028 178.707 177.584 0.158 0.000 1.089 338 A CA 0.589 52.747 52.037 0.200 0.000 0.794 338 A CB -0.571 18.508 19.000 0.131 0.000 1.029 338 A HN 0.666 nan 8.150 nan 0.000 0.488 339 G N -0.843 108.055 108.800 0.164 0.000 2.587 339 G HA2 0.237 4.210 3.960 0.022 0.000 0.212 339 G HA3 0.237 4.210 3.960 0.022 0.000 0.212 339 G C 0.107 175.116 174.900 0.182 0.000 1.327 339 G CA 0.142 45.357 45.100 0.192 0.000 0.898 339 G HN 2.339 nan 8.290 nan 0.000 0.551 340 V N -1.888 118.101 119.914 0.125 0.000 2.997 340 V HA 0.835 4.968 4.120 0.022 0.000 0.311 340 V C 1.767 177.878 176.094 0.028 0.000 1.066 340 V CA 0.835 63.177 62.300 0.071 0.000 1.039 340 V CB 0.837 32.694 31.823 0.056 0.000 1.081 340 V HN 3.079 nan 8.190 nan 0.000 0.467 341 G N 1.872 110.665 108.800 -0.012 0.000 2.153 341 G HA2 -0.222 3.751 3.960 0.022 0.000 0.252 341 G HA3 -0.222 3.751 3.960 0.022 0.000 0.252 341 G C 0.469 175.329 174.900 -0.066 0.000 0.994 341 G CA 0.506 45.583 45.100 -0.039 0.000 0.698 341 G HN 0.821 nan 8.290 nan 0.000 0.521 342 K N 0.459 120.813 120.400 -0.077 0.000 2.372 342 K HA 0.154 4.487 4.320 0.022 0.000 0.200 342 K C 1.139 177.624 176.600 -0.192 0.000 1.022 342 K CA -0.061 56.156 56.287 -0.116 0.000 1.125 342 K CB 0.005 32.486 32.500 -0.033 0.000 0.855 342 K HN 0.441 nan 8.250 nan 0.000 0.524 343 N N 1.402 119.984 118.700 -0.197 0.000 2.721 343 N HA -0.201 4.552 4.740 0.022 0.000 0.249 343 N C -0.153 175.159 175.510 -0.331 0.000 1.072 343 N CA 0.971 53.895 53.050 -0.211 0.000 0.710 343 N CB -1.477 36.924 38.487 -0.143 0.000 0.993 343 N HN 0.370 nan 8.380 nan 0.000 0.547 344 L N -3.926 116.924 121.223 -0.622 0.000 3.843 344 L HA -0.285 4.069 4.340 0.022 0.000 0.411 344 L C 0.732 177.156 176.870 -0.743 0.000 1.205 344 L CA 0.887 55.047 54.840 -1.134 0.000 0.945 344 L CB -2.357 39.354 42.059 -0.581 0.000 1.929 344 L HN 0.432 nan 8.230 nan 0.000 0.934 345 A N 0.545 123.108 122.820 -0.429 0.000 2.511 345 A HA 0.503 4.836 4.320 0.022 0.000 0.242 345 A C 0.983 178.580 177.584 0.021 0.000 1.069 345 A CA 0.838 52.831 52.037 -0.073 0.000 0.763 345 A CB 0.174 19.181 19.000 0.011 0.000 1.001 345 A HN 0.422 nan 8.150 nan 0.000 0.498 346 T N 0.504 115.053 114.554 -0.008 0.000 2.895 346 T HA 0.545 4.908 4.350 0.022 0.000 0.283 346 T C -0.386 174.220 174.700 -0.157 0.000 1.014 346 T CA -0.740 61.254 62.100 -0.176 0.000 1.037 346 T CB 1.185 69.995 68.868 -0.096 0.000 1.006 346 T HN 0.682 nan 8.240 nan 0.000 0.468 347 L N 3.566 124.620 121.223 -0.282 0.000 2.265 347 L HA 0.583 4.936 4.340 0.022 0.000 0.288 347 L C 0.307 177.095 176.870 -0.137 0.000 1.058 347 L CA 0.281 54.784 54.840 -0.560 0.000 0.809 347 L CB 0.517 42.281 42.059 -0.492 0.000 1.179 347 L HN 1.114 nan 8.230 nan 0.000 0.429 348 T N 0.159 114.651 114.554 -0.104 0.000 2.930 348 T HA 0.383 4.747 4.350 0.022 0.000 0.290 348 T C 1.036 175.741 174.700 0.009 0.000 1.052 348 T CA -0.231 61.873 62.100 0.006 0.000 1.017 348 T CB 1.375 70.256 68.868 0.022 0.000 1.137 348 T HN 0.435 nan 8.240 nan 0.000 0.511 349 S N 0.876 116.595 115.700 0.031 0.000 2.402 349 S HA -0.155 4.328 4.470 0.022 0.000 0.233 349 S C 2.297 176.911 174.600 0.023 0.000 1.030 349 S CA 1.961 60.177 58.200 0.028 0.000 1.003 349 S CB -0.930 62.286 63.200 0.027 0.000 0.813 349 S HN 1.014 nan 8.310 nan 0.000 0.477 350 T N 0.041 114.610 114.554 0.024 0.000 2.962 350 T HA 0.138 4.501 4.350 0.022 0.000 0.270 350 T C 1.507 176.228 174.700 0.034 0.000 1.088 350 T CA 0.926 63.042 62.100 0.027 0.000 1.127 350 T CB -0.275 68.609 68.868 0.028 0.000 0.883 350 T HN 0.353 nan 8.240 nan 0.000 0.493 351 A N -0.165 122.677 122.820 0.035 0.000 2.275 351 A HA 0.446 4.780 4.320 0.022 0.000 0.212 351 A C 1.339 178.954 177.584 0.052 0.000 1.201 351 A CA -0.488 51.586 52.037 0.062 0.000 0.843 351 A CB -0.750 18.307 19.000 0.095 0.000 0.873 351 A HN 0.626 nan 8.150 nan 0.000 0.492 352 c N 0.000 118.617 118.600 0.029 0.000 2.653 352 c HA 0.000 4.583 4.570 0.022 0.000 0.325 352 c CA 0.000 56.342 56.329 0.022 0.000 1.963 352 c CB 0.000 42.521 42.510 0.019 0.000 2.134 352 c HN 0.000 nan 8.230 nan 0.000 0.568