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 2j5t_1_H DATA FIRST_RESID 3 DATA SEQUENCE DSQTLVVKLG TSVLTGGSRR LNRAHIVELV RQCAQLHAAG HRIVIVTSGA DATA SEQUENCE IAAGREHLGY PELPATIASK QLLAAVGQSR LIQLWEQLFS IYGIHVGQML DATA SEQUENCE LTRADMEDRE RFLNARDTLR ALLDNNVVPV INENDAVATA EIKVGDNDNL DATA SEQUENCE SALAAILAGA DKLLLLTDQK GLYXXXXXXX XXXELIKDVY GIDXXXXXXX DATA SEQUENCE XXXXXXXXXX XMSTKLQAAD VACRAGIDTI IAAGSKPGVI GDVMEGISVG DATA SEQUENCE TLFHAQATPL ENRKRWIFGA PPAGEITVDE GATAAILERG SSLLPKGIKS DATA SEQUENCE VTGNFSRGEV IRICNLEGRD IAHGVSRYNS DALRRIAGHH SQEIDAILGY DATA SEQUENCE EYGPVAVHRD DMITR 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.280 176.300 -0.033 0.000 2.045 3 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 3 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 4 S N 0.531 116.175 115.700 -0.095 0.000 2.531 4 S HA 0.415 4.885 4.470 -0.000 0.000 0.279 4 S C -0.342 174.274 174.600 0.027 0.000 1.305 4 S CA 0.006 58.109 58.200 -0.163 0.000 1.058 4 S CB 0.703 63.810 63.200 -0.155 0.000 0.899 4 S HN 0.240 nan 8.310 nan 0.000 0.493 5 Q N 1.766 121.704 119.800 0.230 0.000 2.552 5 Q HA 0.509 4.849 4.340 -0.000 0.000 0.289 5 Q C -1.129 174.969 176.000 0.164 0.000 1.097 5 Q CA -0.920 55.008 55.803 0.208 0.000 0.812 5 Q CB 2.312 31.167 28.738 0.195 0.000 1.460 5 Q HN 0.621 nan 8.270 nan 0.000 0.452 6 T N 1.555 116.153 114.554 0.073 0.000 2.841 6 T HA 0.530 4.880 4.350 -0.000 0.000 0.285 6 T C -1.470 173.234 174.700 0.007 0.000 0.991 6 T CA -0.489 61.634 62.100 0.038 0.000 0.966 6 T CB 0.858 69.737 68.868 0.018 0.000 0.962 6 T HN 0.319 nan 8.240 nan 0.000 0.438 7 L N 4.518 125.739 121.223 -0.004 0.000 2.385 7 L HA 0.786 5.126 4.340 -0.000 0.000 0.273 7 L C -1.166 175.687 176.870 -0.028 0.000 0.990 7 L CA -0.632 54.192 54.840 -0.026 0.000 0.821 7 L CB 1.744 43.775 42.059 -0.045 0.000 1.279 7 L HN 0.434 nan 8.230 nan 0.000 0.412 8 V N 5.561 125.454 119.914 -0.036 0.000 2.427 8 V HA 0.515 4.635 4.120 -0.000 0.000 0.286 8 V C -0.427 175.642 176.094 -0.042 0.000 1.034 8 V CA -0.591 61.682 62.300 -0.044 0.000 0.893 8 V CB 1.676 33.471 31.823 -0.048 0.000 0.982 8 V HN 0.539 nan 8.190 nan 0.000 0.452 9 V N 5.389 125.277 119.914 -0.044 0.000 2.350 9 V HA 0.410 4.530 4.120 -0.000 0.000 0.285 9 V C 0.136 176.211 176.094 -0.032 0.000 1.014 9 V CA -0.844 61.439 62.300 -0.028 0.000 0.831 9 V CB 1.556 33.375 31.823 -0.007 0.000 1.000 9 V HN 0.755 nan 8.190 nan 0.000 0.433 10 K N 5.556 125.945 120.400 -0.019 0.000 2.211 10 K HA 0.570 4.890 4.320 -0.000 0.000 0.275 10 K C -1.411 175.205 176.600 0.027 0.000 1.024 10 K CA -0.465 55.816 56.287 -0.011 0.000 0.887 10 K CB 1.196 33.684 32.500 -0.020 0.000 1.084 10 K HN 0.596 nan 8.250 nan 0.000 0.463 11 L N 3.727 124.985 121.223 0.057 0.000 2.345 11 L HA 0.365 4.705 4.340 -0.000 0.000 0.274 11 L C 0.708 177.645 176.870 0.112 0.000 0.999 11 L CA -0.761 54.147 54.840 0.113 0.000 0.849 11 L CB 1.799 43.986 42.059 0.214 0.000 1.220 11 L HN 0.697 nan 8.230 nan 0.000 0.422 12 G N 0.809 109.660 108.800 0.084 0.000 2.606 12 G HA2 0.273 4.233 3.960 -0.000 0.000 0.252 12 G HA3 0.273 4.233 3.960 -0.000 0.000 0.252 12 G C 0.802 175.754 174.900 0.086 0.000 1.206 12 G CA -0.242 44.903 45.100 0.074 0.000 0.861 12 G HN 0.606 nan 8.290 nan 0.000 0.561 13 T N 0.706 115.304 114.554 0.074 0.000 2.778 13 T HA -0.242 4.108 4.350 -0.000 0.000 0.269 13 T C 2.814 177.550 174.700 0.060 0.000 1.050 13 T CA 2.114 64.255 62.100 0.069 0.000 1.137 13 T CB -0.246 68.657 68.868 0.059 0.000 0.860 13 T HN 0.714 nan 8.240 nan 0.000 0.468 14 S N 0.943 116.678 115.700 0.058 0.000 2.423 14 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 14 S C 2.107 176.751 174.600 0.074 0.000 1.014 14 S CA 0.747 58.981 58.200 0.056 0.000 0.965 14 S CB -0.686 62.545 63.200 0.052 0.000 0.785 14 S HN 0.342 nan 8.310 nan 0.000 0.495 15 V N 2.075 122.041 119.914 0.087 0.000 2.323 15 V HA 0.008 4.128 4.120 -0.000 0.000 0.244 15 V C 2.515 178.682 176.094 0.121 0.000 1.041 15 V CA 1.501 63.870 62.300 0.115 0.000 1.025 15 V CB -0.805 31.081 31.823 0.105 0.000 0.656 15 V HN 0.467 nan 8.190 nan 0.000 0.451 16 L N 0.795 122.072 121.223 0.091 0.000 2.275 16 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 16 L C 2.349 179.217 176.870 -0.003 0.000 1.119 16 L CA 1.864 56.735 54.840 0.051 0.000 0.790 16 L CB -0.778 41.321 42.059 0.067 0.000 0.919 16 L HN 0.607 nan 8.230 nan 0.000 0.443 17 T N -4.903 109.652 114.554 0.000 0.000 3.010 17 T HA 0.232 4.582 4.350 -0.000 0.000 0.257 17 T C 1.328 175.964 174.700 -0.106 0.000 1.020 17 T CA 0.355 62.426 62.100 -0.048 0.000 0.938 17 T CB 0.629 69.492 68.868 -0.009 0.000 1.049 17 T HN 0.329 nan 8.240 nan 0.000 0.522 18 G N 1.343 110.113 108.800 -0.049 0.000 2.323 18 G HA2 0.150 4.110 3.960 -0.000 0.000 0.292 18 G HA3 0.150 4.110 3.960 -0.000 0.000 0.292 18 G C 1.098 175.997 174.900 -0.002 0.000 1.040 18 G CA 0.305 45.395 45.100 -0.016 0.000 0.942 18 G HN 1.754 nan 8.290 nan 0.000 0.506 19 G N -1.884 106.927 108.800 0.018 0.000 2.168 19 G HA2 0.071 4.031 3.960 -0.000 0.000 0.257 19 G HA3 0.071 4.031 3.960 -0.000 0.000 0.257 19 G C 0.830 175.729 174.900 -0.001 0.000 0.997 19 G CA 1.643 46.752 45.100 0.016 0.000 0.708 19 G HN 2.494 nan 8.290 nan 0.000 0.520 20 S N -1.139 114.552 115.700 -0.015 0.000 2.766 20 S HA 0.727 5.197 4.470 -0.000 0.000 0.307 20 S C 1.286 175.889 174.600 0.004 0.000 1.121 20 S CA 0.064 58.253 58.200 -0.018 0.000 0.980 20 S CB 1.277 64.454 63.200 -0.038 0.000 1.159 20 S HN 0.807 nan 8.310 nan 0.000 0.546 21 R N -0.063 120.443 120.500 0.010 0.000 2.334 21 R HA 0.314 4.654 4.340 -0.000 0.000 0.220 21 R C -0.389 176.000 176.300 0.147 0.000 0.917 21 R CA -0.307 55.834 56.100 0.070 0.000 1.073 21 R CB -0.299 30.007 30.300 0.009 0.000 1.056 21 R HN 0.464 nan 8.270 nan 0.000 0.506 22 R N 0.864 121.410 120.500 0.077 0.000 2.621 22 R HA 0.406 4.746 4.340 -0.000 0.000 0.292 22 R C -0.685 175.618 176.300 0.004 0.000 0.969 22 R CA -0.810 55.331 56.100 0.069 0.000 0.887 22 R CB 2.212 32.545 30.300 0.055 0.000 1.180 22 R HN -0.027 nan 8.270 nan 0.000 0.450 23 L N 2.377 123.596 121.223 -0.006 0.000 2.462 23 L HA 0.083 4.423 4.340 -0.000 0.000 0.272 23 L C 0.286 177.106 176.870 -0.083 0.000 1.166 23 L CA -0.014 54.797 54.840 -0.047 0.000 0.880 23 L CB 0.189 42.214 42.059 -0.058 0.000 1.142 23 L HN 0.533 nan 8.230 nan 0.000 0.473 24 N N 3.634 122.262 118.700 -0.120 0.000 2.558 24 N HA 0.150 4.890 4.740 -0.000 0.000 0.233 24 N C 0.889 176.327 175.510 -0.119 0.000 1.038 24 N CA -0.197 52.754 53.050 -0.165 0.000 0.934 24 N CB 0.689 38.961 38.487 -0.359 0.000 1.175 24 N HN 0.450 nan 8.380 nan 0.000 0.512 25 R N 1.798 122.235 120.500 -0.104 0.000 2.148 25 R HA -0.043 4.297 4.340 -0.000 0.000 0.227 25 R C 1.614 177.877 176.300 -0.063 0.000 1.103 25 R CA 1.181 57.215 56.100 -0.110 0.000 0.983 25 R CB -0.006 30.235 30.300 -0.100 0.000 0.874 25 R HN 0.513 nan 8.270 nan 0.000 0.451 26 A N 0.993 123.804 122.820 -0.015 0.000 1.858 26 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 26 A C 1.649 179.304 177.584 0.119 0.000 1.190 26 A CA 1.486 53.554 52.037 0.051 0.000 0.617 26 A CB -0.616 18.435 19.000 0.085 0.000 0.827 26 A HN 0.246 nan 8.150 nan 0.000 0.443 27 H N -0.099 118.935 119.070 -0.060 0.000 2.319 27 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 27 H C 1.964 177.244 175.328 -0.078 0.000 1.092 27 H CA 1.693 57.709 56.048 -0.053 0.000 1.302 27 H CB -0.430 29.308 29.762 -0.040 0.000 1.373 27 H HN 0.491 nan 8.280 nan 0.000 0.497 28 I N -0.867 119.705 120.570 0.002 0.000 2.202 28 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 28 I C 2.505 178.520 176.117 -0.170 0.000 1.091 28 I CA 0.903 62.112 61.300 -0.152 0.000 1.368 28 I CB -0.319 37.454 38.000 -0.379 0.000 1.058 28 I HN 0.088 nan 8.210 nan 0.000 0.410 29 V N 0.810 120.638 119.914 -0.142 0.000 2.469 29 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 29 V C 2.433 178.475 176.094 -0.087 0.000 1.064 29 V CA 2.160 64.392 62.300 -0.112 0.000 1.066 29 V CB -0.299 31.499 31.823 -0.042 0.000 0.667 29 V HN 0.414 nan 8.190 nan 0.000 0.461 30 E N -0.231 119.933 120.200 -0.060 0.000 2.153 30 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 30 E C 1.902 178.456 176.600 -0.077 0.000 0.988 30 E CA 1.458 57.822 56.400 -0.060 0.000 0.811 30 E CB -0.219 29.443 29.700 -0.064 0.000 0.746 30 E HN 0.678 nan 8.360 nan 0.000 0.466 31 L N -1.267 119.916 121.223 -0.065 0.000 2.127 31 L HA -0.040 4.299 4.340 -0.000 0.000 0.203 31 L C 2.287 179.112 176.870 -0.075 0.000 1.080 31 L CA 0.333 55.155 54.840 -0.030 0.000 0.768 31 L CB -0.343 41.749 42.059 0.055 0.000 0.924 31 L HN 0.003 nan 8.230 nan 0.000 0.444 32 V N 0.364 120.180 119.914 -0.164 0.000 2.332 32 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 32 V C 2.743 178.503 176.094 -0.557 0.000 1.055 32 V CA 2.086 64.121 62.300 -0.442 0.000 1.038 32 V CB -0.656 30.794 31.823 -0.621 0.000 0.651 32 V HN 0.452 nan 8.190 nan 0.000 0.450 33 R N -0.179 120.017 120.500 -0.507 0.000 2.103 33 R HA -0.255 4.085 4.340 -0.000 0.000 0.242 33 R C 2.347 178.435 176.300 -0.353 0.000 1.142 33 R CA 2.160 57.891 56.100 -0.614 0.000 0.960 33 R CB -0.243 29.917 30.300 -0.234 0.000 0.858 33 R HN 0.623 nan 8.270 nan 0.000 0.439 34 Q N -0.899 118.790 119.800 -0.184 0.000 2.224 34 Q HA -0.133 4.207 4.340 -0.000 0.000 0.203 34 Q C 2.257 178.231 176.000 -0.043 0.000 0.970 34 Q CA 1.344 57.095 55.803 -0.087 0.000 0.865 34 Q CB 0.122 28.829 28.738 -0.050 0.000 0.922 34 Q HN 0.468 nan 8.270 nan 0.000 0.445 35 C N 0.010 119.295 119.300 -0.025 0.000 2.475 35 C HA 0.067 4.527 4.460 -0.000 0.000 0.279 35 C C 2.804 177.881 174.990 0.146 0.000 1.322 35 C CA 0.488 59.571 59.018 0.108 0.000 1.734 35 C CB -0.935 26.976 27.740 0.284 0.000 2.005 35 C HN 0.596 nan 8.230 nan 0.000 0.495 36 A N 0.046 122.882 122.820 0.026 0.000 1.972 36 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 36 A C 2.101 179.738 177.584 0.088 0.000 1.169 36 A CA 1.835 53.897 52.037 0.042 0.000 0.635 36 A CB -0.631 18.218 19.000 -0.251 0.000 0.810 36 A HN 0.717 nan 8.150 nan 0.000 0.446 37 Q N -0.565 119.249 119.800 0.023 0.000 2.079 37 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 37 Q C 1.935 177.996 176.000 0.102 0.000 0.974 37 Q CA 1.484 57.320 55.803 0.055 0.000 0.840 37 Q CB -0.186 28.561 28.738 0.015 0.000 0.898 37 Q HN 0.707 nan 8.270 nan 0.000 0.430 38 L N -0.766 120.526 121.223 0.114 0.000 2.095 38 L HA -0.147 4.193 4.340 -0.000 0.000 0.204 38 L C 2.640 179.648 176.870 0.230 0.000 1.080 38 L CA 0.952 55.895 54.840 0.170 0.000 0.759 38 L CB -0.722 41.379 42.059 0.070 0.000 0.914 38 L HN 0.411 nan 8.230 nan 0.000 0.439 39 H N 0.823 119.960 119.070 0.111 0.000 2.352 39 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 39 H C 2.091 177.460 175.328 0.068 0.000 1.097 39 H CA 1.771 57.871 56.048 0.087 0.000 1.311 39 H CB 0.378 30.186 29.762 0.078 0.000 1.377 39 H HN 0.331 nan 8.280 nan 0.000 0.504 40 A N 0.870 123.798 122.820 0.181 0.000 1.969 40 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 40 A C 2.525 180.126 177.584 0.030 0.000 1.169 40 A CA 1.351 53.451 52.037 0.106 0.000 0.635 40 A CB -0.755 18.323 19.000 0.130 0.000 0.810 40 A HN 0.526 nan 8.150 nan 0.000 0.445 41 A N -1.955 120.896 122.820 0.051 0.000 2.235 41 A HA 0.395 4.715 4.320 -0.000 0.000 0.208 41 A C 1.751 179.259 177.584 -0.127 0.000 1.172 41 A CA 1.315 53.359 52.037 0.013 0.000 0.786 41 A CB -0.813 18.258 19.000 0.118 0.000 0.804 41 A HN 1.828 nan 8.150 nan 0.000 0.479 42 G N -1.992 106.713 108.800 -0.158 0.000 2.179 42 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 42 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 42 G C 0.137 174.871 174.900 -0.277 0.000 0.990 42 G CA 0.110 45.066 45.100 -0.241 0.000 0.646 42 G HN 0.631 nan 8.290 nan 0.000 0.517 43 H N 0.424 119.446 119.070 -0.080 0.000 2.603 43 H HA 0.501 5.057 4.556 -0.000 0.000 0.370 43 H C 0.602 175.893 175.328 -0.063 0.000 1.225 43 H CA 0.170 56.188 56.048 -0.051 0.000 1.410 43 H CB 0.609 30.362 29.762 -0.014 0.000 1.495 43 H HN 0.272 nan 8.280 nan 0.000 0.602 44 R N 1.732 122.298 120.500 0.110 0.000 2.337 44 R HA 0.347 4.687 4.340 -0.000 0.000 0.319 44 R C -0.517 175.820 176.300 0.063 0.000 0.954 44 R CA -0.648 55.484 56.100 0.053 0.000 0.840 44 R CB 1.142 31.452 30.300 0.016 0.000 1.164 44 R HN 0.315 nan 8.270 nan 0.000 0.472 45 I N 3.449 124.063 120.570 0.074 0.000 2.392 45 I HA 0.370 4.540 4.170 -0.000 0.000 0.295 45 I C 0.014 176.110 176.117 -0.035 0.000 0.985 45 I CA -1.036 60.283 61.300 0.031 0.000 1.221 45 I CB 1.794 39.832 38.000 0.064 0.000 1.366 45 I HN 0.283 nan 8.210 nan 0.000 0.467 46 V N 6.366 126.247 119.914 -0.056 0.000 2.443 46 V HA 0.426 4.546 4.120 -0.000 0.000 0.293 46 V C -0.001 176.018 176.094 -0.125 0.000 1.021 46 V CA -0.610 61.632 62.300 -0.097 0.000 0.848 46 V CB 2.289 34.066 31.823 -0.077 0.000 0.998 46 V HN 0.371 nan 8.190 nan 0.000 0.424 47 I N 5.256 125.706 120.570 -0.201 0.000 2.331 47 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 47 I C -0.084 175.879 176.117 -0.256 0.000 0.998 47 I CA -0.413 60.721 61.300 -0.278 0.000 1.267 47 I CB 1.736 39.419 38.000 -0.528 0.000 1.386 47 I HN 0.251 nan 8.210 nan 0.000 0.476 48 V N 5.488 125.291 119.914 -0.185 0.000 2.326 48 V HA 0.293 4.413 4.120 -0.000 0.000 0.281 48 V C 0.292 176.328 176.094 -0.097 0.000 1.015 48 V CA -0.433 61.789 62.300 -0.130 0.000 0.823 48 V CB 1.603 33.380 31.823 -0.076 0.000 1.009 48 V HN 0.848 nan 8.190 nan 0.000 0.436 49 T N 3.863 118.362 114.554 -0.092 0.000 2.823 49 T HA 0.586 4.936 4.350 -0.000 0.000 0.279 49 T C 0.300 175.049 174.700 0.083 0.000 0.998 49 T CA -0.194 61.928 62.100 0.037 0.000 0.994 49 T CB 1.355 70.286 68.868 0.105 0.000 0.960 49 T HN 0.647 nan 8.240 nan 0.000 0.448 50 S N 2.363 118.133 115.700 0.116 0.000 2.521 50 S HA 0.705 5.175 4.470 -0.000 0.000 0.278 50 S C 1.439 176.111 174.600 0.121 0.000 1.140 50 S CA -0.073 58.184 58.200 0.094 0.000 1.028 50 S CB 0.159 63.404 63.200 0.075 0.000 1.203 50 S HN 1.627 nan 8.310 nan 0.000 0.491 51 G N -0.062 108.792 108.800 0.090 0.000 2.148 51 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.254 51 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.254 51 G C 0.813 175.758 174.900 0.074 0.000 0.981 51 G CA 0.699 45.849 45.100 0.083 0.000 0.670 51 G HN 0.919 nan 8.290 nan 0.000 0.528 52 A N 0.088 122.951 122.820 0.072 0.000 1.858 52 A HA 0.190 4.510 4.320 -0.000 0.000 0.216 52 A C 2.358 179.967 177.584 0.041 0.000 1.190 52 A CA 1.892 53.964 52.037 0.058 0.000 0.617 52 A CB -0.365 18.666 19.000 0.052 0.000 0.827 52 A HN 0.814 nan 8.150 nan 0.000 0.443 53 I N -0.250 120.345 120.570 0.040 0.000 2.286 53 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 53 I C 2.950 179.089 176.117 0.036 0.000 1.115 53 I CA 0.947 62.268 61.300 0.035 0.000 1.392 53 I CB -0.330 37.692 38.000 0.037 0.000 1.065 53 I HN 0.378 nan 8.210 nan 0.000 0.418 54 A N 0.899 123.747 122.820 0.046 0.000 1.845 54 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 54 A C 2.593 180.197 177.584 0.033 0.000 1.195 54 A CA 1.897 53.967 52.037 0.056 0.000 0.616 54 A CB -1.083 17.955 19.000 0.064 0.000 0.832 54 A HN 0.404 nan 8.150 nan 0.000 0.443 55 A N -0.567 122.268 122.820 0.026 0.000 1.958 55 A HA -0.038 4.282 4.320 -0.000 0.000 0.221 55 A C 2.381 179.964 177.584 -0.002 0.000 1.178 55 A CA 2.351 54.392 52.037 0.007 0.000 0.642 55 A CB -1.477 17.526 19.000 0.005 0.000 0.816 55 A HN 0.814 nan 8.150 nan 0.000 0.453 56 G N 0.224 109.025 108.800 0.002 0.000 2.434 56 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.214 56 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.214 56 G C 1.645 176.523 174.900 -0.036 0.000 1.202 56 G CA 0.939 46.041 45.100 0.003 0.000 0.788 56 G HN 0.731 nan 8.290 nan 0.000 0.539 57 R N 0.533 120.990 120.500 -0.072 0.000 2.235 57 R HA 0.229 4.569 4.340 -0.000 0.000 0.213 57 R C 2.085 178.040 176.300 -0.576 0.000 1.059 57 R CA 1.102 57.089 56.100 -0.188 0.000 0.997 57 R CB -0.299 29.971 30.300 -0.050 0.000 0.884 57 R HN 0.501 nan 8.270 nan 0.000 0.462 58 E N 1.250 121.198 120.200 -0.420 0.000 2.007 58 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 58 E C 1.705 178.094 176.600 -0.351 0.000 0.999 58 E CA 1.407 57.502 56.400 -0.508 0.000 0.811 58 E CB -0.118 29.523 29.700 -0.098 0.000 0.762 58 E HN 0.458 nan 8.360 nan 0.000 0.450 59 H N 0.213 119.147 119.070 -0.227 0.000 2.387 59 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 59 H C 1.793 177.027 175.328 -0.156 0.000 1.099 59 H CA 1.585 57.544 56.048 -0.148 0.000 1.315 59 H CB -0.059 29.649 29.762 -0.090 0.000 1.380 59 H HN 0.159 nan 8.280 nan 0.000 0.513 60 L N -0.780 120.344 121.223 -0.166 0.000 2.599 60 L HA 0.126 4.466 4.340 -0.000 0.000 0.230 60 L C 1.178 177.926 176.870 -0.203 0.000 1.141 60 L CA 0.524 55.263 54.840 -0.169 0.000 0.877 60 L CB -0.145 41.862 42.059 -0.087 0.000 1.009 60 L HN 0.623 nan 8.230 nan 0.000 0.447 61 G N -0.531 108.080 108.800 -0.314 0.000 2.225 61 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.264 61 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.264 61 G C 0.075 174.932 174.900 -0.073 0.000 1.060 61 G CA -0.116 44.862 45.100 -0.202 0.000 0.833 61 G HN 0.447 nan 8.290 nan 0.000 0.498 62 Y N -2.775 117.521 120.300 -0.007 0.000 3.027 62 Y HA -0.195 4.355 4.550 0.000 0.000 0.195 62 Y C -0.707 175.192 175.900 -0.002 0.000 1.381 62 Y CA 0.202 58.301 58.100 -0.001 0.000 1.015 62 Y CB -1.886 36.572 38.460 -0.003 0.000 1.329 62 Y HN 0.546 nan 8.280 nan 0.000 0.462 63 P HA 0.147 nan 4.420 nan 0.000 0.277 63 P C -0.162 177.166 177.300 0.047 0.000 1.240 63 P CA -0.358 62.765 63.100 0.038 0.000 0.798 63 P CB 1.256 32.959 31.700 0.004 0.000 0.979 64 E N 2.364 122.586 120.200 0.036 0.000 2.003 64 E HA 0.262 4.612 4.350 -0.000 0.000 0.279 64 E C -1.035 175.579 176.600 0.024 0.000 1.132 64 E CA -0.037 56.381 56.400 0.031 0.000 0.888 64 E CB -0.796 28.919 29.700 0.025 0.000 1.056 64 E HN 0.316 nan 8.360 nan 0.000 0.399 65 L N 5.321 126.559 121.223 0.025 0.000 2.330 65 L HA 0.599 4.939 4.340 -0.000 0.000 0.271 65 L C -1.735 175.146 176.870 0.019 0.000 1.013 65 L CA -2.548 52.304 54.840 0.020 0.000 0.816 65 L CB 1.406 43.477 42.059 0.021 0.000 1.287 65 L HN 0.544 nan 8.230 nan 0.000 0.435 66 P HA 0.032 nan 4.420 nan 0.000 0.267 66 P C -0.617 176.693 177.300 0.017 0.000 1.200 66 P CA -0.359 62.750 63.100 0.015 0.000 0.772 66 P CB 0.651 32.359 31.700 0.013 0.000 0.855 67 A N 1.882 124.712 122.820 0.017 0.000 3.118 67 A HA 0.398 4.718 4.320 -0.000 0.000 0.256 67 A C 0.834 178.428 177.584 0.017 0.000 1.667 67 A CA -0.102 51.946 52.037 0.018 0.000 1.338 67 A CB -1.240 17.770 19.000 0.017 0.000 1.127 67 A HN 0.643 nan 8.150 nan 0.000 0.634 68 T N -3.303 111.261 114.554 0.017 0.000 2.905 68 T HA 0.581 4.931 4.350 -0.000 0.000 0.283 68 T C 0.871 175.581 174.700 0.017 0.000 1.031 68 T CA -0.547 61.562 62.100 0.016 0.000 1.002 68 T CB 0.602 69.479 68.868 0.015 0.000 1.200 68 T HN -0.006 nan 8.240 nan 0.000 0.560 69 I N 0.823 121.403 120.570 0.017 0.000 2.353 69 I HA 0.113 4.283 4.170 -0.000 0.000 0.248 69 I C 2.884 179.012 176.117 0.017 0.000 1.119 69 I CA 1.341 62.651 61.300 0.017 0.000 1.417 69 I CB -0.908 37.102 38.000 0.017 0.000 1.078 69 I HN 0.852 nan 8.210 nan 0.000 0.421 70 A N -0.104 122.725 122.820 0.016 0.000 1.969 70 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 70 A C 2.482 180.075 177.584 0.016 0.000 1.169 70 A CA 1.923 53.969 52.037 0.015 0.000 0.635 70 A CB -0.765 18.244 19.000 0.014 0.000 0.810 70 A HN 0.385 nan 8.150 nan 0.000 0.445 71 S N -0.111 115.599 115.700 0.017 0.000 2.368 71 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 71 S C 1.935 176.547 174.600 0.020 0.000 1.030 71 S CA 1.552 59.763 58.200 0.018 0.000 0.999 71 S CB -0.199 63.013 63.200 0.019 0.000 0.844 71 S HN 0.631 nan 8.310 nan 0.000 0.459 72 K N 0.993 121.406 120.400 0.021 0.000 2.097 72 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 72 K C 2.387 179.000 176.600 0.021 0.000 1.050 72 K CA 1.029 57.329 56.287 0.023 0.000 0.938 72 K CB -0.158 32.356 32.500 0.023 0.000 0.718 72 K HN 0.426 nan 8.250 nan 0.000 0.442 73 Q N 0.600 120.412 119.800 0.019 0.000 2.123 73 Q HA -0.129 4.211 4.340 -0.000 0.000 0.199 73 Q C 2.238 178.248 176.000 0.017 0.000 0.966 73 Q CA 1.039 56.853 55.803 0.018 0.000 0.845 73 Q CB -0.168 28.580 28.738 0.017 0.000 0.907 73 Q HN 0.266 nan 8.270 nan 0.000 0.439 74 L N -0.948 120.285 121.223 0.016 0.000 2.093 74 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 74 L C 1.841 178.720 176.870 0.016 0.000 1.085 74 L CA 1.595 56.444 54.840 0.015 0.000 0.755 74 L CB -0.518 41.549 42.059 0.014 0.000 0.904 74 L HN 0.083 nan 8.230 nan 0.000 0.435 75 L N 0.274 121.506 121.223 0.016 0.000 2.083 75 L HA -0.108 4.231 4.340 -0.000 0.000 0.209 75 L C 2.867 179.747 176.870 0.017 0.000 1.083 75 L CA 1.142 55.992 54.840 0.016 0.000 0.752 75 L CB -0.975 41.094 42.059 0.017 0.000 0.899 75 L HN 0.467 nan 8.230 nan 0.000 0.433 76 A N -0.107 122.724 122.820 0.019 0.000 1.969 76 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 76 A C 2.521 180.115 177.584 0.017 0.000 1.169 76 A CA 1.443 53.492 52.037 0.021 0.000 0.635 76 A CB -0.502 18.511 19.000 0.023 0.000 0.810 76 A HN 0.383 nan 8.150 nan 0.000 0.445 77 A N -0.466 122.363 122.820 0.015 0.000 1.873 77 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 77 A C 2.208 179.796 177.584 0.007 0.000 1.186 77 A CA 1.740 53.784 52.037 0.012 0.000 0.616 77 A CB -0.903 18.105 19.000 0.013 0.000 0.823 77 A HN 0.356 nan 8.150 nan 0.000 0.442 78 V N -0.164 119.756 119.914 0.010 0.000 2.358 78 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 78 V C 2.761 178.842 176.094 -0.021 0.000 1.047 78 V CA 1.998 64.302 62.300 0.006 0.000 1.035 78 V CB -1.300 30.545 31.823 0.036 0.000 0.658 78 V HN 0.611 nan 8.190 nan 0.000 0.452 79 G N -1.120 107.677 108.800 -0.006 0.000 2.430 79 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 79 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 79 G C 1.501 176.401 174.900 0.001 0.000 1.146 79 G CA 0.815 45.909 45.100 -0.009 0.000 0.793 79 G HN 0.477 nan 8.290 nan 0.000 0.537 80 Q N 1.284 121.092 119.800 0.013 0.000 2.084 80 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 80 Q C 2.658 178.671 176.000 0.023 0.000 0.978 80 Q CA 2.114 57.935 55.803 0.030 0.000 0.844 80 Q CB -0.704 28.050 28.738 0.026 0.000 0.898 80 Q HN 0.386 nan 8.270 nan 0.000 0.426 81 S N -0.431 115.266 115.700 -0.005 0.000 2.353 81 S HA -0.194 4.276 4.470 -0.000 0.000 0.222 81 S C 1.998 176.571 174.600 -0.045 0.000 1.035 81 S CA 1.138 59.326 58.200 -0.021 0.000 1.025 81 S CB -0.256 62.920 63.200 -0.040 0.000 0.902 81 S HN 0.407 nan 8.310 nan 0.000 0.440 82 R N 0.496 120.935 120.500 -0.101 0.000 2.103 82 R HA -0.051 4.289 4.340 -0.000 0.000 0.242 82 R C 2.381 178.650 176.300 -0.050 0.000 1.142 82 R CA 1.463 57.479 56.100 -0.140 0.000 0.960 82 R CB -1.110 29.073 30.300 -0.194 0.000 0.858 82 R HN 0.493 nan 8.270 nan 0.000 0.439 83 L N -0.062 121.168 121.223 0.012 0.000 2.023 83 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 83 L C 2.372 179.359 176.870 0.195 0.000 1.073 83 L CA 0.818 55.713 54.840 0.091 0.000 0.745 83 L CB -0.240 41.914 42.059 0.158 0.000 0.900 83 L HN 0.097 nan 8.230 nan 0.000 0.435 84 I N -0.132 120.545 120.570 0.179 0.000 2.493 84 I HA -0.310 3.860 4.170 -0.000 0.000 0.254 84 I C 2.435 178.648 176.117 0.160 0.000 1.160 84 I CA 1.349 62.773 61.300 0.206 0.000 1.445 84 I CB -0.273 37.797 38.000 0.117 0.000 1.086 84 I HN 0.333 nan 8.210 nan 0.000 0.433 85 Q N 0.096 119.945 119.800 0.082 0.000 2.096 85 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 85 Q C 2.342 178.373 176.000 0.053 0.000 0.982 85 Q CA 2.032 57.865 55.803 0.049 0.000 0.850 85 Q CB -0.259 28.477 28.738 -0.004 0.000 0.901 85 Q HN 0.625 nan 8.270 nan 0.000 0.422 86 L N -0.609 120.624 121.223 0.017 0.000 1.976 86 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 86 L C 2.015 178.870 176.870 -0.025 0.000 1.071 86 L CA 1.587 56.385 54.840 -0.070 0.000 0.746 86 L CB -0.353 41.586 42.059 -0.200 0.000 0.890 86 L HN 0.460 nan 8.230 nan 0.000 0.432 87 W N 0.083 121.424 121.300 0.069 0.000 2.338 87 W HA -0.238 4.422 4.660 -0.000 0.000 0.304 87 W C 2.706 179.349 176.519 0.206 0.000 1.212 87 W CA 1.004 58.436 57.345 0.145 0.000 1.264 87 W CB -0.180 29.381 29.460 0.168 0.000 1.142 87 W HN 0.236 nan 8.180 nan 0.000 0.512 88 E N 0.744 121.156 120.200 0.353 0.000 2.058 88 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 88 E C 1.857 178.579 176.600 0.203 0.000 0.997 88 E CA 1.812 58.362 56.400 0.251 0.000 0.801 88 E CB -0.343 29.455 29.700 0.163 0.000 0.746 88 E HN 0.440 nan 8.360 nan 0.000 0.450 89 Q N -0.067 119.813 119.800 0.133 0.000 2.119 89 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 89 Q C 2.507 178.552 176.000 0.074 0.000 0.972 89 Q CA 1.060 56.910 55.803 0.078 0.000 0.847 89 Q CB -0.008 28.748 28.738 0.031 0.000 0.903 89 Q HN 0.291 nan 8.270 nan 0.000 0.433 90 L N -0.862 120.400 121.223 0.065 0.000 2.093 90 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 90 L C 1.947 178.877 176.870 0.100 0.000 1.085 90 L CA 1.009 55.861 54.840 0.020 0.000 0.755 90 L CB -0.256 41.734 42.059 -0.114 0.000 0.904 90 L HN 0.232 nan 8.230 nan 0.000 0.435 91 F N 0.116 120.165 119.950 0.164 0.000 2.367 91 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 91 F C 2.869 178.726 175.800 0.095 0.000 1.094 91 F CA 1.187 59.281 58.000 0.156 0.000 1.409 91 F CB -0.021 39.041 39.000 0.102 0.000 1.064 91 F HN 0.132 nan 8.300 nan 0.000 0.528 92 S N 0.221 116.049 115.700 0.213 0.000 2.406 92 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 92 S C 1.932 176.545 174.600 0.021 0.000 1.020 92 S CA 0.822 59.062 58.200 0.067 0.000 0.965 92 S CB -0.977 62.250 63.200 0.045 0.000 0.798 92 S HN 0.394 nan 8.310 nan 0.000 0.488 93 I N 0.235 120.806 120.570 0.002 0.000 2.185 93 I HA -0.250 3.920 4.170 -0.000 0.000 0.246 93 I C 1.673 177.633 176.117 -0.262 0.000 1.088 93 I CA 1.727 62.933 61.300 -0.157 0.000 1.347 93 I CB -0.415 37.441 38.000 -0.240 0.000 1.041 93 I HN 0.317 nan 8.210 nan 0.000 0.415 94 Y N 0.422 120.727 120.300 0.009 0.000 2.470 94 Y HA 0.260 4.810 4.550 -0.000 0.000 0.284 94 Y C 1.648 177.558 175.900 0.018 0.000 1.188 94 Y CA 0.347 58.462 58.100 0.025 0.000 1.269 94 Y CB 0.153 38.641 38.460 0.047 0.000 1.094 94 Y HN 0.268 nan 8.280 nan 0.000 0.518 95 G N 1.059 109.898 108.800 0.065 0.000 2.160 95 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.251 95 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.251 95 G C -0.147 174.681 174.900 -0.120 0.000 1.008 95 G CA 0.084 45.166 45.100 -0.030 0.000 0.724 95 G HN 0.356 nan 8.290 nan 0.000 0.514 96 I N 1.290 121.796 120.570 -0.107 0.000 2.433 96 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 96 I C 0.348 176.305 176.117 -0.266 0.000 1.001 96 I CA -1.122 60.042 61.300 -0.226 0.000 1.119 96 I CB 1.241 39.105 38.000 -0.227 0.000 1.289 96 I HN 0.043 nan 8.210 nan 0.000 0.438 97 H N 4.918 123.938 119.070 -0.082 0.000 2.505 97 H HA 0.479 5.035 4.556 -0.000 0.000 0.351 97 H C -0.333 174.902 175.328 -0.154 0.000 1.151 97 H CA -0.426 55.585 56.048 -0.062 0.000 1.339 97 H CB 2.084 31.827 29.762 -0.032 0.000 1.483 97 H HN 0.376 nan 8.280 nan 0.000 0.558 98 V N -0.290 119.638 119.914 0.024 0.000 2.815 98 V HA 0.890 5.010 4.120 -0.000 0.000 0.314 98 V C 0.326 176.405 176.094 -0.025 0.000 1.064 98 V CA -0.852 61.404 62.300 -0.073 0.000 0.952 98 V CB 1.767 33.566 31.823 -0.040 0.000 1.020 98 V HN 0.841 nan 8.190 nan 0.000 0.439 99 G N 1.792 110.554 108.800 -0.064 0.000 2.542 99 G HA2 0.563 4.523 3.960 -0.000 0.000 0.311 99 G HA3 0.563 4.523 3.960 -0.000 0.000 0.311 99 G C -1.288 173.578 174.900 -0.057 0.000 1.298 99 G CA -0.691 44.380 45.100 -0.048 0.000 0.973 99 G HN 0.956 nan 8.290 nan 0.000 0.487 100 Q N 2.010 121.788 119.800 -0.037 0.000 2.368 100 Q HA 0.508 4.848 4.340 -0.000 0.000 0.256 100 Q C -0.744 175.233 176.000 -0.038 0.000 0.980 100 Q CA -0.397 55.385 55.803 -0.035 0.000 0.887 100 Q CB 0.865 29.597 28.738 -0.009 0.000 1.221 100 Q HN 0.500 nan 8.270 nan 0.000 0.458 101 M N 5.341 124.911 119.600 -0.051 0.000 2.114 101 M HA 0.413 4.893 4.480 -0.000 0.000 0.332 101 M C -1.093 175.185 176.300 -0.036 0.000 1.014 101 M CA -0.493 54.780 55.300 -0.044 0.000 0.956 101 M CB 1.407 33.973 32.600 -0.056 0.000 1.551 101 M HN 0.428 nan 8.290 nan 0.000 0.427 102 L N 5.933 127.143 121.223 -0.022 0.000 2.296 102 L HA 0.733 5.073 4.340 -0.000 0.000 0.286 102 L C -0.938 175.927 176.870 -0.007 0.000 1.023 102 L CA -0.997 53.836 54.840 -0.012 0.000 0.812 102 L CB 1.097 43.154 42.059 -0.003 0.000 1.223 102 L HN 0.586 nan 8.230 nan 0.000 0.421 103 L N 0.996 122.218 121.223 -0.002 0.000 2.409 103 L HA 0.950 5.290 4.340 -0.000 0.000 0.255 103 L C -0.082 176.801 176.870 0.021 0.000 1.027 103 L CA -0.460 54.385 54.840 0.008 0.000 0.834 103 L CB 1.731 43.792 42.059 0.004 0.000 1.426 103 L HN 0.550 nan 8.230 nan 0.000 0.411 104 T N -3.520 111.054 114.554 0.033 0.000 2.724 104 T HA 0.557 4.907 4.350 -0.000 0.000 0.274 104 T C 0.720 175.458 174.700 0.064 0.000 0.984 104 T CA -0.750 61.375 62.100 0.043 0.000 1.024 104 T CB 1.468 70.358 68.868 0.038 0.000 1.320 104 T HN 0.642 nan 8.240 nan 0.000 0.555 105 R N -0.197 120.345 120.500 0.070 0.000 2.148 105 R HA 0.082 4.422 4.340 -0.000 0.000 0.227 105 R C 2.635 178.996 176.300 0.102 0.000 1.103 105 R CA 1.072 57.228 56.100 0.095 0.000 0.983 105 R CB -0.818 29.531 30.300 0.082 0.000 0.874 105 R HN 0.751 nan 8.270 nan 0.000 0.451 106 A N 1.684 124.549 122.820 0.076 0.000 1.940 106 A HA -0.195 4.124 4.320 -0.000 0.000 0.219 106 A C 1.476 179.109 177.584 0.081 0.000 1.176 106 A CA 1.663 53.743 52.037 0.071 0.000 0.631 106 A CB -0.325 18.705 19.000 0.050 0.000 0.814 106 A HN 0.187 nan 8.150 nan 0.000 0.446 107 D N -0.936 119.510 120.400 0.077 0.000 2.378 107 D HA -0.013 4.627 4.640 -0.000 0.000 0.222 107 D C 0.779 177.157 176.300 0.129 0.000 0.980 107 D CA 0.904 54.948 54.000 0.073 0.000 0.907 107 D CB -0.023 40.804 40.800 0.044 0.000 0.899 107 D HN 0.518 nan 8.370 nan 0.000 0.527 108 M N -0.009 119.709 119.600 0.195 0.000 2.809 108 M HA 0.099 4.579 4.480 -0.000 0.000 0.388 108 M C 1.115 177.623 176.300 0.346 0.000 1.248 108 M CA -0.145 55.364 55.300 0.348 0.000 0.885 108 M CB 0.928 33.799 32.600 0.452 0.000 1.386 108 M HN -0.119 nan 8.290 nan 0.000 0.509 109 E N -0.751 119.590 120.200 0.234 0.000 2.340 109 E HA 0.084 4.434 4.350 -0.000 0.000 0.194 109 E C -0.142 176.588 176.600 0.217 0.000 0.996 109 E CA 0.340 56.883 56.400 0.239 0.000 0.869 109 E CB 0.475 30.256 29.700 0.135 0.000 0.835 109 E HN 0.281 nan 8.360 nan 0.000 0.493 110 D N 0.604 121.033 120.400 0.049 0.000 2.326 110 D HA 0.154 4.794 4.640 -0.000 0.000 0.251 110 D C 0.496 176.512 176.300 -0.472 0.000 1.023 110 D CA -0.497 53.388 54.000 -0.193 0.000 0.966 110 D CB 1.842 42.568 40.800 -0.122 0.000 1.156 110 D HN -0.078 nan 8.370 nan 0.000 0.494 111 R N 0.635 120.618 120.500 -0.862 0.000 2.115 111 R HA -0.095 4.245 4.340 -0.000 0.000 0.226 111 R C 1.441 177.566 176.300 -0.292 0.000 1.100 111 R CA 1.498 57.095 56.100 -0.839 0.000 0.980 111 R CB 0.091 29.856 30.300 -0.891 0.000 0.875 111 R HN 0.331 nan 8.270 nan 0.000 0.445 112 E N -0.228 119.839 120.200 -0.222 0.000 2.077 112 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 112 E C 1.987 178.553 176.600 -0.057 0.000 0.989 112 E CA 1.481 57.814 56.400 -0.112 0.000 0.800 112 E CB 0.007 29.650 29.700 -0.096 0.000 0.746 112 E HN 0.259 nan 8.360 nan 0.000 0.452 113 R N -0.864 119.615 120.500 -0.036 0.000 2.119 113 R HA -0.005 4.335 4.340 -0.000 0.000 0.222 113 R C 2.153 178.481 176.300 0.045 0.000 1.088 113 R CA 0.831 56.934 56.100 0.006 0.000 0.984 113 R CB -0.272 30.043 30.300 0.025 0.000 0.884 113 R HN 0.182 nan 8.270 nan 0.000 0.447 114 F N 1.534 121.449 119.950 -0.058 0.000 2.102 114 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 114 F C 1.756 177.548 175.800 -0.013 0.000 1.105 114 F CA 1.446 59.447 58.000 0.002 0.000 1.239 114 F CB -0.112 38.919 39.000 0.052 0.000 0.991 114 F HN -0.126 nan 8.300 nan 0.000 0.474 115 L N 0.287 121.538 121.223 0.046 0.000 2.201 115 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 115 L C 2.439 179.247 176.870 -0.105 0.000 1.105 115 L CA 1.219 56.032 54.840 -0.045 0.000 0.775 115 L CB -0.981 41.091 42.059 0.022 0.000 0.913 115 L HN 0.347 nan 8.230 nan 0.000 0.440 116 N N 0.830 119.480 118.700 -0.084 0.000 2.058 116 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 116 N C 1.932 177.377 175.510 -0.108 0.000 1.037 116 N CA 1.584 54.587 53.050 -0.078 0.000 0.848 116 N CB 0.107 38.562 38.487 -0.053 0.000 1.021 116 N HN 0.309 nan 8.380 nan 0.000 0.422 117 A N 1.844 124.579 122.820 -0.143 0.000 1.908 117 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 117 A C 2.323 179.787 177.584 -0.200 0.000 1.181 117 A CA 1.340 53.279 52.037 -0.163 0.000 0.627 117 A CB -0.728 18.162 19.000 -0.184 0.000 0.818 117 A HN 0.426 nan 8.150 nan 0.000 0.445 118 R N -0.324 120.006 120.500 -0.284 0.000 2.070 118 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 118 R C 1.571 177.790 176.300 -0.135 0.000 1.138 118 R CA 1.841 57.796 56.100 -0.241 0.000 0.936 118 R CB -0.488 29.643 30.300 -0.283 0.000 0.839 118 R HN 0.486 nan 8.270 nan 0.000 0.429 119 D N -0.249 120.086 120.400 -0.109 0.000 2.158 119 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 119 D C 1.740 178.001 176.300 -0.065 0.000 0.995 119 D CA 1.796 55.753 54.000 -0.071 0.000 0.846 119 D CB -0.312 40.454 40.800 -0.058 0.000 0.941 119 D HN 0.340 nan 8.370 nan 0.000 0.456 120 T N 1.413 115.923 114.554 -0.074 0.000 2.701 120 T HA -0.123 4.227 4.350 -0.000 0.000 0.263 120 T C 1.885 176.545 174.700 -0.066 0.000 1.040 120 T CA 0.406 62.467 62.100 -0.064 0.000 1.147 120 T CB -0.355 68.473 68.868 -0.066 0.000 0.865 120 T HN 0.022 nan 8.240 nan 0.000 0.426 121 L N 1.548 122.723 121.223 -0.081 0.000 2.079 121 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 121 L C 2.308 179.140 176.870 -0.063 0.000 1.081 121 L CA 1.712 56.505 54.840 -0.078 0.000 0.752 121 L CB -0.659 41.343 42.059 -0.095 0.000 0.896 121 L HN 0.028 nan 8.230 nan 0.000 0.433 122 R N -0.077 120.387 120.500 -0.061 0.000 2.066 122 R HA 0.036 4.375 4.340 -0.000 0.000 0.232 122 R C 2.224 178.501 176.300 -0.038 0.000 1.131 122 R CA 1.389 57.462 56.100 -0.045 0.000 0.955 122 R CB -1.419 28.857 30.300 -0.041 0.000 0.851 122 R HN 0.486 nan 8.270 nan 0.000 0.432 123 A N 1.441 124.237 122.820 -0.040 0.000 1.902 123 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 123 A C 2.440 180.005 177.584 -0.031 0.000 1.181 123 A CA 1.126 53.143 52.037 -0.034 0.000 0.623 123 A CB -0.628 18.351 19.000 -0.035 0.000 0.818 123 A HN 0.172 nan 8.150 nan 0.000 0.443 124 L N -0.689 120.511 121.223 -0.037 0.000 1.970 124 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 124 L C 2.658 179.515 176.870 -0.021 0.000 1.071 124 L CA 1.661 56.481 54.840 -0.034 0.000 0.751 124 L CB -0.622 41.408 42.059 -0.048 0.000 0.889 124 L HN 0.402 nan 8.230 nan 0.000 0.432 125 L N -0.582 120.625 121.223 -0.026 0.000 2.043 125 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 125 L C 2.267 179.130 176.870 -0.012 0.000 1.075 125 L CA 1.258 56.090 54.840 -0.014 0.000 0.752 125 L CB -0.816 41.230 42.059 -0.022 0.000 0.891 125 L HN 0.337 nan 8.230 nan 0.000 0.432 126 D N 0.097 120.486 120.400 -0.018 0.000 2.228 126 D HA -0.155 4.485 4.640 -0.000 0.000 0.203 126 D C 1.161 177.453 176.300 -0.012 0.000 0.988 126 D CA 1.139 55.127 54.000 -0.019 0.000 0.864 126 D CB -0.269 40.518 40.800 -0.021 0.000 0.928 126 D HN 0.468 nan 8.370 nan 0.000 0.469 127 N N 0.489 119.188 118.700 -0.002 0.000 2.380 127 N HA 0.044 4.784 4.740 -0.000 0.000 0.255 127 N C -0.518 175.021 175.510 0.049 0.000 1.158 127 N CA -0.098 52.959 53.050 0.012 0.000 0.878 127 N CB 0.296 38.785 38.487 0.002 0.000 1.138 127 N HN 0.151 nan 8.380 nan 0.000 0.509 128 N N -0.581 118.153 118.700 0.056 0.000 2.714 128 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 128 N C -0.865 174.793 175.510 0.248 0.000 1.117 128 N CA 0.286 53.433 53.050 0.161 0.000 0.719 128 N CB -1.085 37.491 38.487 0.148 0.000 1.081 128 N HN 0.036 nan 8.380 nan 0.000 0.557 129 V N 0.636 120.608 119.914 0.096 0.000 2.509 129 V HA 0.326 4.446 4.120 -0.000 0.000 0.284 129 V C 0.785 176.842 176.094 -0.061 0.000 1.047 129 V CA -0.774 61.536 62.300 0.018 0.000 0.952 129 V CB 1.891 33.714 31.823 -0.000 0.000 0.988 129 V HN -0.029 nan 8.190 nan 0.000 0.469 130 V N 7.545 127.334 119.914 -0.208 0.000 2.372 130 V HA 0.229 4.349 4.120 -0.000 0.000 0.261 130 V C -2.177 173.765 176.094 -0.253 0.000 1.055 130 V CA -1.611 60.509 62.300 -0.300 0.000 0.930 130 V CB 0.975 32.392 31.823 -0.677 0.000 1.031 130 V HN 0.784 nan 8.190 nan 0.000 0.479 131 P HA 0.133 nan 4.420 nan 0.000 0.271 131 P C -0.558 176.617 177.300 -0.208 0.000 1.220 131 P CA 0.036 63.043 63.100 -0.156 0.000 0.768 131 P CB 0.686 32.316 31.700 -0.117 0.000 0.848 132 V N 6.048 125.838 119.914 -0.207 0.000 2.311 132 V HA 0.305 4.425 4.120 -0.000 0.000 0.275 132 V C 0.488 176.471 176.094 -0.185 0.000 1.022 132 V CA -0.311 61.822 62.300 -0.278 0.000 0.830 132 V CB 0.349 31.983 31.823 -0.316 0.000 1.012 132 V HN 0.434 nan 8.190 nan 0.000 0.452 133 I N 4.699 125.166 120.570 -0.172 0.000 2.488 133 I HA 0.555 4.725 4.170 -0.000 0.000 0.299 133 I C 0.038 176.106 176.117 -0.082 0.000 0.984 133 I CA -0.118 61.119 61.300 -0.106 0.000 1.250 133 I CB 1.804 39.749 38.000 -0.092 0.000 1.389 133 I HN 0.577 nan 8.210 nan 0.000 0.488 134 N N 2.732 121.405 118.700 -0.045 0.000 2.710 134 N HA 0.162 4.902 4.740 -0.000 0.000 0.257 134 N C -1.177 174.329 175.510 -0.006 0.000 1.327 134 N CA -0.728 52.310 53.050 -0.020 0.000 0.861 134 N CB 1.654 40.139 38.487 -0.003 0.000 1.532 134 N HN 0.481 nan 8.380 nan 0.000 0.499 135 E N 0.430 120.633 120.200 0.005 0.000 2.465 135 E HA -0.011 4.339 4.350 -0.000 0.000 0.260 135 E C -0.200 176.408 176.600 0.014 0.000 0.980 135 E CA 0.218 56.626 56.400 0.012 0.000 0.927 135 E CB 0.190 29.900 29.700 0.018 0.000 0.934 135 E HN 0.334 nan 8.360 nan 0.000 0.459 136 N N 4.620 123.329 118.700 0.014 0.000 2.971 136 N HA -0.043 4.697 4.740 -0.000 0.000 0.294 136 N C -0.480 175.040 175.510 0.017 0.000 1.210 136 N CA 0.087 53.145 53.050 0.014 0.000 1.157 136 N CB 0.012 38.506 38.487 0.013 0.000 1.450 136 N HN 0.491 nan 8.380 nan 0.000 0.527 137 D N 0.687 121.099 120.400 0.019 0.000 2.218 137 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 137 D C 1.438 177.750 176.300 0.019 0.000 0.976 137 D CA 0.695 54.708 54.000 0.021 0.000 0.853 137 D CB 0.289 41.103 40.800 0.024 0.000 0.939 137 D HN 0.570 nan 8.370 nan 0.000 0.481 138 A N 0.427 123.257 122.820 0.018 0.000 1.897 138 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 138 A C 1.356 178.949 177.584 0.015 0.000 1.181 138 A CA 0.708 52.754 52.037 0.016 0.000 0.620 138 A CB 0.271 19.279 19.000 0.014 0.000 0.821 138 A HN 0.098 nan 8.150 nan 0.000 0.443 139 V N 0.030 119.952 119.914 0.015 0.000 2.320 139 V HA 0.673 4.793 4.120 -0.000 0.000 0.268 139 V C -0.302 175.802 176.094 0.016 0.000 1.021 139 V CA 0.284 62.593 62.300 0.014 0.000 0.813 139 V CB -0.117 31.713 31.823 0.012 0.000 1.054 139 V HN 0.790 nan 8.190 nan 0.000 0.444 140 A N 2.387 125.218 122.820 0.018 0.000 2.583 140 A HA 0.756 5.076 4.320 -0.000 0.000 0.298 140 A C -0.202 177.394 177.584 0.020 0.000 1.055 140 A CA -0.254 51.795 52.037 0.020 0.000 0.714 140 A CB 1.426 20.439 19.000 0.022 0.000 1.277 140 A HN 0.668 nan 8.150 nan 0.000 0.406 141 T N 0.003 114.570 114.554 0.021 0.000 2.913 141 T HA 0.616 4.966 4.350 -0.000 0.000 0.287 141 T C 1.527 176.241 174.700 0.023 0.000 1.008 141 T CA 0.222 62.335 62.100 0.021 0.000 1.067 141 T CB 1.503 70.383 68.868 0.021 0.000 0.996 141 T HN 2.004 nan 8.240 nan 0.000 0.513 142 A N 1.456 124.289 122.820 0.022 0.000 1.896 142 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 142 A C 2.183 179.781 177.584 0.024 0.000 1.206 142 A CA 2.386 54.436 52.037 0.022 0.000 0.647 142 A CB -1.413 17.599 19.000 0.021 0.000 0.828 142 A HN 0.959 nan 8.150 nan 0.000 0.455 143 E N -0.376 119.838 120.200 0.023 0.000 2.136 143 E HA -0.239 4.111 4.350 -0.000 0.000 0.202 143 E C 1.765 178.381 176.600 0.026 0.000 1.019 143 E CA 1.999 58.413 56.400 0.023 0.000 0.819 143 E CB -0.444 29.269 29.700 0.022 0.000 0.739 143 E HN 0.913 nan 8.360 nan 0.000 0.458 144 I N -2.896 117.692 120.570 0.029 0.000 3.783 144 I HA 0.164 4.334 4.170 -0.000 0.000 0.310 144 I C 0.404 176.544 176.117 0.038 0.000 1.274 144 I CA -0.261 61.060 61.300 0.035 0.000 1.294 144 I CB 0.242 38.263 38.000 0.035 0.000 1.051 144 I HN -0.240 nan 8.210 nan 0.000 0.435 145 K N 1.268 121.688 120.400 0.033 0.000 2.414 145 K HA 0.151 4.471 4.320 -0.000 0.000 0.272 145 K C 1.047 177.669 176.600 0.036 0.000 0.993 145 K CA -0.149 56.157 56.287 0.032 0.000 0.964 145 K CB 1.785 34.301 32.500 0.028 0.000 0.925 145 K HN -0.013 nan 8.250 nan 0.000 0.487 146 V N 1.622 121.557 119.914 0.036 0.000 2.453 146 V HA -0.107 4.013 4.120 -0.000 0.000 0.247 146 V C 1.547 177.658 176.094 0.028 0.000 1.048 146 V CA 2.127 64.448 62.300 0.036 0.000 1.049 146 V CB -0.624 31.219 31.823 0.033 0.000 0.672 146 V HN 1.223 nan 8.190 nan 0.000 0.457 147 G N 0.522 109.336 108.800 0.024 0.000 2.349 147 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.213 147 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.213 147 G C 0.021 174.930 174.900 0.016 0.000 1.044 147 G CA 0.163 45.276 45.100 0.020 0.000 0.633 147 G HN 0.673 nan 8.290 nan 0.000 0.506 148 D N -0.267 120.140 120.400 0.011 0.000 2.753 148 D HA 0.386 5.026 4.640 -0.000 0.000 0.224 148 D C 0.006 176.307 176.300 0.001 0.000 1.213 148 D CA -0.824 53.180 54.000 0.006 0.000 0.833 148 D CB 0.736 41.536 40.800 0.000 0.000 1.607 148 D HN -0.090 nan 8.370 nan 0.000 0.463 149 N N 0.625 119.326 118.700 0.003 0.000 2.512 149 N HA -0.031 4.709 4.740 -0.000 0.000 0.183 149 N C 0.568 176.068 175.510 -0.017 0.000 1.073 149 N CA 0.676 53.724 53.050 -0.003 0.000 0.911 149 N CB 0.026 38.518 38.487 0.007 0.000 0.964 149 N HN 0.434 nan 8.380 nan 0.000 0.447 150 D N -0.280 120.106 120.400 -0.024 0.000 2.103 150 D HA -0.024 4.616 4.640 -0.000 0.000 0.199 150 D C 1.556 177.818 176.300 -0.063 0.000 0.978 150 D CA 0.772 54.745 54.000 -0.047 0.000 0.829 150 D CB 0.012 40.781 40.800 -0.052 0.000 0.981 150 D HN 0.160 nan 8.370 nan 0.000 0.464 151 N N 0.439 119.109 118.700 -0.051 0.000 2.120 151 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 151 N C 1.837 177.323 175.510 -0.039 0.000 1.024 151 N CA 0.411 53.428 53.050 -0.055 0.000 0.852 151 N CB -0.327 38.140 38.487 -0.033 0.000 1.003 151 N HN 0.116 nan 8.380 nan 0.000 0.424 152 L N 1.668 122.879 121.223 -0.020 0.000 2.013 152 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 152 L C 2.489 179.346 176.870 -0.022 0.000 1.073 152 L CA 1.915 56.750 54.840 -0.009 0.000 0.753 152 L CB -1.070 40.986 42.059 -0.005 0.000 0.890 152 L HN 0.244 nan 8.230 nan 0.000 0.432 153 S N -0.681 114.996 115.700 -0.038 0.000 2.383 153 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 153 S C 2.111 176.678 174.600 -0.056 0.000 1.030 153 S CA 1.008 59.179 58.200 -0.048 0.000 1.002 153 S CB -0.986 62.183 63.200 -0.053 0.000 0.829 153 S HN 0.541 nan 8.310 nan 0.000 0.467 154 A N 2.022 124.797 122.820 -0.074 0.000 1.898 154 A HA 0.157 4.477 4.320 -0.000 0.000 0.216 154 A C 2.351 179.897 177.584 -0.063 0.000 1.181 154 A CA 1.416 53.392 52.037 -0.102 0.000 0.620 154 A CB -0.831 18.072 19.000 -0.163 0.000 0.819 154 A HN 0.557 nan 8.150 nan 0.000 0.442 155 L N -0.735 120.475 121.223 -0.021 0.000 2.017 155 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 155 L C 3.134 180.039 176.870 0.059 0.000 1.073 155 L CA 1.089 55.966 54.840 0.062 0.000 0.745 155 L CB -0.702 41.414 42.059 0.096 0.000 0.894 155 L HN 0.421 nan 8.230 nan 0.000 0.432 156 A N 0.313 123.139 122.820 0.009 0.000 1.892 156 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 156 A C 2.542 180.115 177.584 -0.018 0.000 1.188 156 A CA 2.176 54.202 52.037 -0.019 0.000 0.631 156 A CB -0.895 18.082 19.000 -0.039 0.000 0.822 156 A HN 0.435 nan 8.150 nan 0.000 0.447 157 A N -0.335 122.474 122.820 -0.019 0.000 1.940 157 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 157 A C 2.138 179.730 177.584 0.013 0.000 1.176 157 A CA 1.607 53.634 52.037 -0.018 0.000 0.631 157 A CB -0.607 18.371 19.000 -0.037 0.000 0.814 157 A HN 0.539 nan 8.150 nan 0.000 0.446 158 I N -0.462 120.137 120.570 0.050 0.000 2.113 158 I HA -0.263 3.907 4.170 -0.000 0.000 0.238 158 I C 2.396 178.592 176.117 0.132 0.000 1.070 158 I CA 1.247 62.624 61.300 0.129 0.000 1.332 158 I CB -0.446 37.691 38.000 0.228 0.000 1.044 158 I HN 0.282 nan 8.210 nan 0.000 0.402 159 L N 0.643 121.908 121.223 0.070 0.000 2.051 159 L HA -0.263 4.077 4.340 -0.000 0.000 0.214 159 L C 2.592 179.419 176.870 -0.072 0.000 1.076 159 L CA 1.583 56.359 54.840 -0.106 0.000 0.758 159 L CB -0.695 41.250 42.059 -0.190 0.000 0.890 159 L HN 0.306 nan 8.230 nan 0.000 0.433 160 A N -0.651 122.147 122.820 -0.037 0.000 2.169 160 A HA 0.255 4.575 4.320 -0.000 0.000 0.212 160 A C 1.605 179.182 177.584 -0.012 0.000 1.153 160 A CA 0.680 52.697 52.037 -0.035 0.000 0.756 160 A CB -0.399 18.579 19.000 -0.037 0.000 0.813 160 A HN 0.520 nan 8.150 nan 0.000 0.471 161 G N -0.897 107.909 108.800 0.010 0.000 2.298 161 G HA2 0.119 4.079 3.960 -0.000 0.000 0.287 161 G HA3 0.119 4.079 3.960 -0.000 0.000 0.287 161 G C 0.261 175.168 174.900 0.012 0.000 1.075 161 G CA 0.379 45.492 45.100 0.022 0.000 0.960 161 G HN 1.503 nan 8.290 nan 0.000 0.502 162 A N -0.639 122.185 122.820 0.006 0.000 2.354 162 A HA 0.641 4.961 4.320 -0.000 0.000 0.269 162 A C 1.010 178.592 177.584 -0.004 0.000 1.109 162 A CA 0.617 52.651 52.037 -0.004 0.000 0.800 162 A CB 0.505 19.495 19.000 -0.016 0.000 1.045 162 A HN 0.346 nan 8.150 nan 0.000 0.489 163 D N 0.467 120.865 120.400 -0.004 0.000 2.162 163 D HA 0.042 4.682 4.640 -0.000 0.000 0.203 163 D C 0.289 176.575 176.300 -0.023 0.000 0.967 163 D CA 1.461 55.457 54.000 -0.007 0.000 0.840 163 D CB 0.154 40.955 40.800 0.001 0.000 0.972 163 D HN 0.598 nan 8.370 nan 0.000 0.482 164 K N -0.247 120.135 120.400 -0.030 0.000 2.512 164 K HA 0.563 4.883 4.320 -0.000 0.000 0.263 164 K C -1.665 174.909 176.600 -0.043 0.000 0.966 164 K CA -1.064 55.197 56.287 -0.042 0.000 0.851 164 K CB 2.776 35.247 32.500 -0.049 0.000 1.395 164 K HN -0.156 nan 8.250 nan 0.000 0.440 165 L N 2.257 123.450 121.223 -0.050 0.000 2.376 165 L HA 0.452 4.792 4.340 -0.000 0.000 0.275 165 L C -1.848 174.995 176.870 -0.047 0.000 0.987 165 L CA -0.805 54.003 54.840 -0.052 0.000 0.828 165 L CB 1.536 43.554 42.059 -0.068 0.000 1.249 165 L HN 0.560 nan 8.230 nan 0.000 0.409 166 L N 6.313 127.514 121.223 -0.038 0.000 2.280 166 L HA 0.549 4.889 4.340 -0.000 0.000 0.287 166 L C -1.337 175.521 176.870 -0.020 0.000 1.023 166 L CA -0.168 54.656 54.840 -0.025 0.000 0.819 166 L CB 1.162 43.208 42.059 -0.021 0.000 1.212 166 L HN 0.622 nan 8.230 nan 0.000 0.420 167 L N 6.873 128.086 121.223 -0.017 0.000 2.314 167 L HA 0.371 4.711 4.340 -0.000 0.000 0.275 167 L C -0.454 176.422 176.870 0.010 0.000 1.068 167 L CA -0.284 54.548 54.840 -0.014 0.000 0.894 167 L CB 0.418 42.454 42.059 -0.038 0.000 1.275 167 L HN 0.500 nan 8.230 nan 0.000 0.432 168 L N 2.680 123.916 121.223 0.021 0.000 2.313 168 L HA 0.396 4.736 4.340 -0.000 0.000 0.282 168 L C 0.496 177.392 176.870 0.043 0.000 1.092 168 L CA 0.327 55.187 54.840 0.034 0.000 0.831 168 L CB 1.197 43.282 42.059 0.043 0.000 1.159 168 L HN 0.503 nan 8.230 nan 0.000 0.442 169 T N -0.513 114.068 114.554 0.046 0.000 2.716 169 T HA 0.205 4.555 4.350 -0.000 0.000 0.286 169 T C 0.069 174.804 174.700 0.058 0.000 1.052 169 T CA -0.495 61.636 62.100 0.052 0.000 1.024 169 T CB 1.505 70.403 68.868 0.050 0.000 1.349 169 T HN 0.734 nan 8.240 nan 0.000 0.525 170 D N 0.647 121.083 120.400 0.061 0.000 2.336 170 D HA 0.114 4.754 4.640 -0.000 0.000 0.229 170 D C 0.489 176.829 176.300 0.067 0.000 1.061 170 D CA 0.114 54.151 54.000 0.062 0.000 0.875 170 D CB 0.030 40.864 40.800 0.056 0.000 0.904 170 D HN 0.540 nan 8.370 nan 0.000 0.525 171 Q N -1.111 118.738 119.800 0.081 0.000 2.462 171 Q HA 0.326 4.666 4.340 -0.000 0.000 0.285 171 Q C 0.026 176.095 176.000 0.115 0.000 1.035 171 Q CA -0.894 54.976 55.803 0.111 0.000 0.799 171 Q CB 1.359 30.184 28.738 0.146 0.000 1.452 171 Q HN -0.270 nan 8.270 nan 0.000 0.404 172 K N 0.752 121.235 120.400 0.139 0.000 2.107 172 K HA -0.056 4.264 4.320 -0.000 0.000 0.211 172 K C 0.462 177.078 176.600 0.027 0.000 1.049 172 K CA 2.290 58.625 56.287 0.080 0.000 0.927 172 K CB -0.456 32.098 32.500 0.091 0.000 0.714 172 K HN 0.965 nan 8.250 nan 0.000 0.452 173 G N -0.365 108.466 108.800 0.051 0.000 2.951 173 G HA2 0.108 4.068 3.960 -0.000 0.000 0.508 173 G HA3 0.108 4.068 3.960 -0.000 0.000 0.508 173 G C -1.164 173.721 174.900 -0.024 0.000 1.203 173 G CA -0.553 44.570 45.100 0.039 0.000 1.209 173 G HN 0.245 nan 8.290 nan 0.000 0.552 174 L N 1.379 122.661 121.223 0.100 0.000 3.092 174 L HA -0.195 4.145 4.340 -0.000 0.000 0.617 174 L C -0.742 176.129 176.870 0.001 0.000 1.006 174 L CA 0.772 55.677 54.840 0.109 0.000 1.302 174 L CB -0.801 41.338 42.059 0.133 0.000 1.573 174 L HN 0.755 nan 8.230 nan 0.000 0.771 187 L N 3.372 124.499 121.223 -0.161 0.000 2.513 187 L HA 0.182 4.522 4.340 -0.000 0.000 0.272 187 L C -0.420 176.273 176.870 -0.295 0.000 1.187 187 L CA 0.467 54.959 54.840 -0.581 0.000 0.895 187 L CB 0.095 41.834 42.059 -0.532 0.000 1.147 187 L HN 0.499 nan 8.230 nan 0.000 0.483 188 I N 6.617 127.014 120.570 -0.287 0.000 2.421 188 I HA 0.016 4.186 4.170 -0.000 0.000 0.291 188 I C 1.216 177.228 176.117 -0.175 0.000 1.089 188 I CA 0.136 61.329 61.300 -0.178 0.000 1.354 188 I CB 0.329 38.235 38.000 -0.157 0.000 1.413 188 I HN 0.753 nan 8.210 nan 0.000 0.513 189 K N 3.667 123.995 120.400 -0.121 0.000 2.116 189 K HA 0.041 4.361 4.320 -0.000 0.000 0.203 189 K C -0.075 176.484 176.600 -0.068 0.000 1.052 189 K CA 0.919 57.153 56.287 -0.087 0.000 0.952 189 K CB 0.290 32.762 32.500 -0.047 0.000 0.729 189 K HN 0.608 nan 8.250 nan 0.000 0.446 190 D N -0.060 120.310 120.400 -0.049 0.000 2.879 190 D HA 0.242 4.882 4.640 -0.000 0.000 0.236 190 D C -1.302 174.985 176.300 -0.021 0.000 1.171 190 D CA -0.396 53.629 54.000 0.042 0.000 0.868 190 D CB 2.879 43.811 40.800 0.220 0.000 1.598 190 D HN -0.264 nan 8.370 nan 0.000 0.497 191 V N 2.096 121.981 119.914 -0.049 0.000 2.656 191 V HA 0.310 4.429 4.120 -0.000 0.000 0.307 191 V C -1.256 174.937 176.094 0.165 0.000 1.051 191 V CA -0.718 61.538 62.300 -0.073 0.000 0.893 191 V CB 1.783 33.307 31.823 -0.498 0.000 0.999 191 V HN 0.447 nan 8.190 nan 0.000 0.426 192 Y N 2.533 122.802 120.300 -0.052 0.000 2.575 192 Y HA 0.662 5.212 4.550 -0.000 0.000 0.326 192 Y C 0.759 176.676 175.900 0.028 0.000 0.979 192 Y CA -0.124 57.965 58.100 -0.019 0.000 1.286 192 Y CB 1.451 39.842 38.460 -0.115 0.000 1.093 192 Y HN 1.000 nan 8.280 nan 0.000 0.501 193 G N 2.812 111.709 108.800 0.162 0.000 2.850 193 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.686 193 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.686 193 G C -0.840 174.149 174.900 0.147 0.000 1.164 193 G CA -1.094 44.089 45.100 0.139 0.000 0.826 193 G HN 0.439 nan 8.290 nan 0.000 0.586 194 I N 3.131 123.787 120.570 0.142 0.000 2.720 194 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 194 I C 0.747 176.911 176.117 0.079 0.000 1.090 194 I CA 0.007 61.383 61.300 0.127 0.000 1.384 194 I CB 1.088 39.147 38.000 0.099 0.000 1.420 194 I HN 0.744 nan 8.210 nan 0.000 0.575 215 S N -0.377 115.331 115.700 0.012 0.000 2.345 215 S HA -0.126 4.344 4.470 -0.000 0.000 0.220 215 S C 1.793 176.382 174.600 -0.019 0.000 1.031 215 S CA 2.549 60.751 58.200 0.003 0.000 0.996 215 S CB -0.276 62.929 63.200 0.007 0.000 0.882 215 S HN 0.695 nan 8.310 nan 0.000 0.445 216 T N -0.424 114.116 114.554 -0.023 0.000 2.867 216 T HA 0.039 4.389 4.350 -0.000 0.000 0.268 216 T C 1.671 176.325 174.700 -0.076 0.000 1.057 216 T CA 1.077 63.153 62.100 -0.041 0.000 1.136 216 T CB -0.413 68.438 68.868 -0.028 0.000 0.874 216 T HN 0.384 nan 8.240 nan 0.000 0.466 217 K N 0.787 121.141 120.400 -0.076 0.000 2.147 217 K HA 0.125 4.445 4.320 -0.000 0.000 0.205 217 K C 2.232 178.692 176.600 -0.233 0.000 1.049 217 K CA 1.053 57.261 56.287 -0.132 0.000 0.936 217 K CB -0.371 32.077 32.500 -0.086 0.000 0.722 217 K HN 0.349 nan 8.250 nan 0.000 0.446 218 L N 0.759 121.883 121.223 -0.165 0.000 2.109 218 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 218 L C 2.448 179.211 176.870 -0.179 0.000 1.086 218 L CA 1.277 56.007 54.840 -0.183 0.000 0.760 218 L CB -0.335 41.700 42.059 -0.041 0.000 0.910 218 L HN 0.272 nan 8.230 nan 0.000 0.437 219 Q N -0.190 119.532 119.800 -0.130 0.000 1.990 219 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 219 Q C 2.468 178.359 176.000 -0.181 0.000 0.980 219 Q CA 1.627 57.355 55.803 -0.125 0.000 0.832 219 Q CB -0.332 28.354 28.738 -0.087 0.000 0.897 219 Q HN 0.522 nan 8.270 nan 0.000 0.427 220 A N 1.437 124.148 122.820 -0.182 0.000 1.896 220 A HA -0.307 4.013 4.320 -0.000 0.000 0.220 220 A C 2.332 179.758 177.584 -0.263 0.000 1.206 220 A CA 2.209 54.123 52.037 -0.204 0.000 0.647 220 A CB -1.179 17.717 19.000 -0.173 0.000 0.828 220 A HN 0.458 nan 8.150 nan 0.000 0.455 221 A N -0.599 122.013 122.820 -0.347 0.000 1.883 221 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 221 A C 1.899 179.310 177.584 -0.287 0.000 1.186 221 A CA 2.285 54.054 52.037 -0.447 0.000 0.624 221 A CB -0.824 17.598 19.000 -0.963 0.000 0.822 221 A HN 0.533 nan 8.150 nan 0.000 0.444 222 D N -0.511 119.748 120.400 -0.235 0.000 2.116 222 D HA -0.135 4.505 4.640 -0.000 0.000 0.193 222 D C 1.919 178.091 176.300 -0.213 0.000 0.998 222 D CA 1.630 55.540 54.000 -0.149 0.000 0.836 222 D CB -0.220 40.517 40.800 -0.105 0.000 0.951 222 D HN 0.141 nan 8.370 nan 0.000 0.449 223 V N 0.719 120.433 119.914 -0.333 0.000 2.261 223 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 223 V C 2.570 178.357 176.094 -0.511 0.000 1.047 223 V CA 2.003 63.920 62.300 -0.639 0.000 1.015 223 V CB -0.994 30.404 31.823 -0.708 0.000 0.642 223 V HN 0.320 nan 8.190 nan 0.000 0.446 224 A N -1.136 121.487 122.820 -0.328 0.000 1.908 224 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 224 A C 2.336 179.833 177.584 -0.145 0.000 1.181 224 A CA 2.301 54.210 52.037 -0.213 0.000 0.627 224 A CB -1.122 17.777 19.000 -0.168 0.000 0.818 224 A HN 0.616 nan 8.150 nan 0.000 0.445 225 C N -1.124 118.098 119.300 -0.130 0.000 2.446 225 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 225 C C 2.846 177.814 174.990 -0.036 0.000 1.275 225 C CA 1.022 60.003 59.018 -0.061 0.000 1.727 225 C CB -1.314 26.412 27.740 -0.023 0.000 2.010 225 C HN 0.613 nan 8.230 nan 0.000 0.486 226 R N 1.232 121.703 120.500 -0.048 0.000 2.096 226 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 226 R C 2.133 178.466 176.300 0.054 0.000 1.127 226 R CA 1.512 57.626 56.100 0.024 0.000 0.968 226 R CB -0.430 29.923 30.300 0.088 0.000 0.861 226 R HN 0.506 nan 8.270 nan 0.000 0.440 227 A N 0.502 123.327 122.820 0.010 0.000 2.239 227 A HA 0.138 4.458 4.320 -0.000 0.000 0.209 227 A C 1.205 178.807 177.584 0.031 0.000 1.171 227 A CA 0.780 52.848 52.037 0.051 0.000 0.768 227 A CB -0.476 18.533 19.000 0.016 0.000 0.790 227 A HN 0.475 nan 8.150 nan 0.000 0.478 228 G N -0.763 108.044 108.800 0.012 0.000 2.256 228 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.272 228 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.272 228 G C -0.170 174.727 174.900 -0.006 0.000 1.076 228 G CA 0.378 45.483 45.100 0.009 0.000 0.882 228 G HN 0.576 nan 8.290 nan 0.000 0.497 229 I N 0.197 120.751 120.570 -0.026 0.000 2.418 229 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 229 I C -0.601 175.485 176.117 -0.052 0.000 1.008 229 I CA -1.063 60.216 61.300 -0.036 0.000 1.104 229 I CB 1.644 39.618 38.000 -0.042 0.000 1.264 229 I HN -0.121 nan 8.210 nan 0.000 0.438 230 D N 3.963 124.329 120.400 -0.058 0.000 2.417 230 D HA 0.131 4.771 4.640 -0.000 0.000 0.250 230 D C 0.070 176.332 176.300 -0.062 0.000 1.166 230 D CA 0.634 54.587 54.000 -0.079 0.000 0.881 230 D CB 1.228 41.961 40.800 -0.112 0.000 1.164 230 D HN 0.447 nan 8.370 nan 0.000 0.467 231 T N 2.192 116.724 114.554 -0.037 0.000 2.841 231 T HA 0.635 4.985 4.350 -0.000 0.000 0.283 231 T C -0.674 174.061 174.700 0.058 0.000 1.000 231 T CA -0.714 61.367 62.100 -0.032 0.000 0.977 231 T CB 0.477 69.278 68.868 -0.111 0.000 0.979 231 T HN 0.115 nan 8.240 nan 0.000 0.446 232 I N 4.944 125.534 120.570 0.034 0.000 2.474 232 I HA 0.545 4.715 4.170 -0.000 0.000 0.294 232 I C -0.348 175.816 176.117 0.078 0.000 1.005 232 I CA -0.689 60.656 61.300 0.075 0.000 1.113 232 I CB 2.019 40.026 38.000 0.011 0.000 1.289 232 I HN 0.624 nan 8.210 nan 0.000 0.436 233 I N 5.142 125.796 120.570 0.140 0.000 2.362 233 I HA 0.809 4.979 4.170 -0.000 0.000 0.289 233 I C -0.140 176.015 176.117 0.063 0.000 0.994 233 I CA -0.341 61.020 61.300 0.103 0.000 1.158 233 I CB 1.467 39.570 38.000 0.172 0.000 1.315 233 I HN 0.716 nan 8.210 nan 0.000 0.451 234 A N 4.549 127.393 122.820 0.041 0.000 2.609 234 A HA 0.875 5.195 4.320 -0.000 0.000 0.291 234 A C -1.011 176.591 177.584 0.031 0.000 1.096 234 A CA -0.709 51.343 52.037 0.026 0.000 0.684 234 A CB 1.461 20.468 19.000 0.011 0.000 1.282 234 A HN 0.734 nan 8.150 nan 0.000 0.412 235 A N 0.198 123.035 122.820 0.028 0.000 2.354 235 A HA 0.510 4.830 4.320 -0.000 0.000 0.281 235 A C 1.370 178.964 177.584 0.016 0.000 1.174 235 A CA 0.294 52.349 52.037 0.031 0.000 0.828 235 A CB -0.187 18.834 19.000 0.034 0.000 1.099 235 A HN 2.022 nan 8.150 nan 0.000 0.516 236 G N 1.643 110.457 108.800 0.023 0.000 2.442 236 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 236 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 236 G C 1.780 176.666 174.900 -0.025 0.000 1.141 236 G CA 1.462 46.571 45.100 0.015 0.000 0.763 236 G HN 1.192 nan 8.290 nan 0.000 0.554 237 S N -0.164 115.511 115.700 -0.043 0.000 2.447 237 S HA 0.018 4.488 4.470 -0.000 0.000 0.233 237 S C 1.241 175.792 174.600 -0.082 0.000 1.006 237 S CA 0.657 58.789 58.200 -0.114 0.000 0.957 237 S CB -0.144 62.991 63.200 -0.108 0.000 0.773 237 S HN 0.366 nan 8.310 nan 0.000 0.507 238 K N 3.294 123.670 120.400 -0.040 0.000 2.430 238 K HA 0.118 4.438 4.320 -0.000 0.000 0.280 238 K C -2.629 173.950 176.600 -0.036 0.000 1.063 238 K CA -1.578 54.692 56.287 -0.029 0.000 1.071 238 K CB 0.144 32.636 32.500 -0.013 0.000 0.899 238 K HN 0.148 nan 8.250 nan 0.000 0.473 239 P HA -0.016 nan 4.420 nan 0.000 0.266 239 P C 0.330 177.615 177.300 -0.026 0.000 1.195 239 P CA 0.585 63.664 63.100 -0.035 0.000 0.768 239 P CB 0.671 32.354 31.700 -0.029 0.000 0.838 240 G N 1.318 110.102 108.800 -0.026 0.000 2.196 240 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.268 240 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.268 240 G C 1.029 175.915 174.900 -0.023 0.000 0.975 240 G CA 0.300 45.386 45.100 -0.022 0.000 0.648 240 G HN 0.526 nan 8.290 nan 0.000 0.538 241 V N 0.636 120.536 119.914 -0.023 0.000 2.407 241 V HA -0.121 3.999 4.120 -0.000 0.000 0.248 241 V C 2.614 178.694 176.094 -0.024 0.000 1.055 241 V CA 2.626 64.914 62.300 -0.021 0.000 1.049 241 V CB -0.268 31.546 31.823 -0.015 0.000 0.662 241 V HN 0.593 nan 8.190 nan 0.000 0.455 242 I N 0.195 120.750 120.570 -0.025 0.000 2.286 242 I HA -0.058 4.112 4.170 -0.000 0.000 0.245 242 I C 2.608 178.695 176.117 -0.050 0.000 1.104 242 I CA 1.425 62.706 61.300 -0.031 0.000 1.397 242 I CB -1.126 36.863 38.000 -0.019 0.000 1.072 242 I HN 0.414 nan 8.210 nan 0.000 0.417 243 G N 0.600 109.373 108.800 -0.045 0.000 2.422 243 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 243 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 243 G C 1.265 176.135 174.900 -0.051 0.000 1.146 243 G CA 0.738 45.805 45.100 -0.054 0.000 0.769 243 G HN 0.289 nan 8.290 nan 0.000 0.547 244 D N 0.160 120.537 120.400 -0.038 0.000 2.178 244 D HA -0.053 4.587 4.640 -0.000 0.000 0.202 244 D C 2.688 178.965 176.300 -0.039 0.000 0.974 244 D CA 0.465 54.446 54.000 -0.032 0.000 0.841 244 D CB 0.021 40.807 40.800 -0.024 0.000 0.953 244 D HN 0.225 nan 8.370 nan 0.000 0.478 245 V N 1.012 120.899 119.914 -0.045 0.000 2.379 245 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 245 V C 2.393 178.447 176.094 -0.067 0.000 1.044 245 V CA 1.062 63.331 62.300 -0.051 0.000 1.036 245 V CB -0.319 31.477 31.823 -0.045 0.000 0.664 245 V HN 0.091 nan 8.190 nan 0.000 0.453 246 M N 0.398 119.943 119.600 -0.092 0.000 2.088 246 M HA -0.212 4.268 4.480 -0.000 0.000 0.256 246 M C 1.970 178.215 176.300 -0.090 0.000 1.071 246 M CA 1.890 57.109 55.300 -0.134 0.000 1.097 246 M CB -0.608 31.849 32.600 -0.239 0.000 1.315 246 M HN 0.228 nan 8.290 nan 0.000 0.406 247 E N -0.352 119.809 120.200 -0.065 0.000 2.338 247 E HA 0.016 4.366 4.350 -0.000 0.000 0.197 247 E C 1.406 177.990 176.600 -0.026 0.000 1.007 247 E CA 1.000 57.380 56.400 -0.033 0.000 0.849 247 E CB -0.615 29.072 29.700 -0.022 0.000 0.774 247 E HN 0.761 nan 8.360 nan 0.000 0.506 248 G N 1.504 110.282 108.800 -0.037 0.000 2.143 248 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.248 248 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.248 248 G C 0.273 175.157 174.900 -0.026 0.000 0.991 248 G CA 0.231 45.309 45.100 -0.035 0.000 0.689 248 G HN 0.264 nan 8.290 nan 0.000 0.522 249 I N 1.720 122.275 120.570 -0.024 0.000 2.471 249 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 249 I C 1.387 177.492 176.117 -0.021 0.000 1.079 249 I CA 0.014 61.304 61.300 -0.017 0.000 1.398 249 I CB 1.315 39.306 38.000 -0.015 0.000 1.403 249 I HN 0.202 nan 8.210 nan 0.000 0.530 250 S N 4.713 120.403 115.700 -0.017 0.000 2.593 250 S HA 0.023 4.493 4.470 -0.000 0.000 0.300 250 S C 0.562 175.149 174.600 -0.022 0.000 1.267 250 S CA 0.066 58.254 58.200 -0.020 0.000 1.065 250 S CB 0.421 63.612 63.200 -0.013 0.000 0.807 250 S HN 0.547 nan 8.310 nan 0.000 0.499 251 V N 3.784 123.682 119.914 -0.027 0.000 3.283 251 V HA 0.420 4.540 4.120 -0.000 0.000 0.265 251 V C 0.877 176.956 176.094 -0.025 0.000 1.672 251 V CA 0.871 63.157 62.300 -0.023 0.000 1.020 251 V CB 0.367 32.178 31.823 -0.020 0.000 0.854 251 V HN 0.956 nan 8.190 nan 0.000 0.408 252 G N -0.381 108.400 108.800 -0.031 0.000 3.255 252 G HA2 0.358 4.318 3.960 -0.000 0.000 0.161 252 G HA3 0.358 4.318 3.960 -0.000 0.000 0.161 252 G C -0.759 174.104 174.900 -0.062 0.000 1.173 252 G CA 0.423 45.500 45.100 -0.039 0.000 1.106 252 G HN 0.030 nan 8.290 nan 0.000 0.650 253 T N 1.600 116.129 114.554 -0.041 0.000 2.743 253 T HA 0.495 4.845 4.350 -0.000 0.000 0.292 253 T C -0.825 173.843 174.700 -0.054 0.000 0.972 253 T CA -0.109 61.933 62.100 -0.097 0.000 0.967 253 T CB 1.393 70.188 68.868 -0.121 0.000 0.926 253 T HN 0.410 nan 8.240 nan 0.000 0.459 254 L N 5.018 126.171 121.223 -0.117 0.000 2.260 254 L HA 0.539 4.879 4.340 -0.000 0.000 0.289 254 L C -1.201 175.567 176.870 -0.170 0.000 1.057 254 L CA -0.684 54.093 54.840 -0.104 0.000 0.811 254 L CB -0.326 41.626 42.059 -0.178 0.000 1.184 254 L HN 0.512 nan 8.230 nan 0.000 0.429 255 F N 4.722 124.609 119.950 -0.105 0.000 2.404 255 F HA 0.344 4.871 4.527 0.000 0.000 0.358 255 F C 0.876 176.574 175.800 -0.169 0.000 1.120 255 F CA -0.373 57.586 58.000 -0.068 0.000 1.144 255 F CB 0.341 39.307 39.000 -0.057 0.000 1.133 255 F HN 0.426 nan 8.300 nan 0.000 0.495 256 H N 2.439 121.409 119.070 -0.168 0.000 2.683 256 H HA 0.361 4.917 4.556 -0.000 0.000 0.339 256 H C 0.309 175.522 175.328 -0.192 0.000 1.081 256 H CA -0.454 55.393 56.048 -0.335 0.000 1.432 256 H CB 1.188 30.375 29.762 -0.958 0.000 1.462 256 H HN 0.786 nan 8.280 nan 0.000 0.557 257 A N 3.259 126.042 122.820 -0.062 0.000 2.387 257 A HA -0.002 4.318 4.320 -0.000 0.000 0.251 257 A C 0.566 178.142 177.584 -0.013 0.000 1.113 257 A CA -0.250 51.769 52.037 -0.030 0.000 0.794 257 A CB 0.205 19.187 19.000 -0.030 0.000 1.069 257 A HN 0.831 nan 8.150 nan 0.000 0.506 258 Q N -0.246 119.558 119.800 0.006 0.000 2.314 258 Q HA 0.431 4.771 4.340 -0.000 0.000 0.258 258 Q C 1.131 177.149 176.000 0.032 0.000 0.954 258 Q CA 0.119 55.937 55.803 0.025 0.000 0.890 258 Q CB 1.058 29.815 28.738 0.032 0.000 1.210 258 Q HN 0.836 nan 8.270 nan 0.000 0.410 259 A N 3.034 125.882 122.820 0.045 0.000 1.852 259 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 259 A C 1.039 178.647 177.584 0.040 0.000 1.215 259 A CA 2.137 54.205 52.037 0.050 0.000 0.641 259 A CB -0.962 18.073 19.000 0.058 0.000 0.838 259 A HN 0.801 nan 8.150 nan 0.000 0.450 260 T N -0.971 113.605 114.554 0.038 0.000 2.801 260 T HA 0.569 4.919 4.350 -0.000 0.000 0.306 260 T C -2.561 172.160 174.700 0.035 0.000 1.020 260 T CA -2.119 60.001 62.100 0.034 0.000 0.948 260 T CB 1.538 70.424 68.868 0.030 0.000 0.962 260 T HN 0.241 nan 8.240 nan 0.000 0.465 261 P HA 0.225 nan 4.420 nan 0.000 0.274 261 P C 0.143 177.471 177.300 0.048 0.000 1.246 261 P CA -0.864 62.261 63.100 0.042 0.000 0.795 261 P CB 0.806 32.531 31.700 0.041 0.000 1.006 262 L N 1.119 122.381 121.223 0.064 0.000 2.455 262 L HA 0.067 4.407 4.340 -0.000 0.000 0.272 262 L C 0.614 177.514 176.870 0.049 0.000 1.174 262 L CA -0.125 54.750 54.840 0.058 0.000 0.869 262 L CB -0.221 41.895 42.059 0.095 0.000 1.130 262 L HN 0.351 nan 8.230 nan 0.000 0.474 263 E N 3.575 123.790 120.200 0.026 0.000 2.966 263 E HA -0.233 4.117 4.350 -0.000 0.000 0.254 263 E C 0.648 177.273 176.600 0.041 0.000 0.923 263 E CA 0.367 56.784 56.400 0.029 0.000 0.960 263 E CB 0.349 30.059 29.700 0.016 0.000 0.901 263 E HN 0.672 nan 8.360 nan 0.000 0.525 264 N N 3.597 122.333 118.700 0.059 0.000 2.061 264 N HA -0.263 4.477 4.740 -0.000 0.000 0.193 264 N C 1.723 177.288 175.510 0.093 0.000 1.030 264 N CA 1.472 54.572 53.050 0.084 0.000 0.856 264 N CB 0.039 38.576 38.487 0.084 0.000 1.023 264 N HN 0.407 nan 8.380 nan 0.000 0.424 265 R N 0.922 121.471 120.500 0.081 0.000 2.246 265 R HA -0.219 4.121 4.340 -0.000 0.000 0.266 265 R C 0.523 176.907 176.300 0.140 0.000 1.163 265 R CA 2.181 58.338 56.100 0.095 0.000 0.992 265 R CB -0.315 30.024 30.300 0.066 0.000 0.895 265 R HN 0.635 nan 8.270 nan 0.000 0.465 266 K N -1.694 118.738 120.400 0.053 0.000 2.592 266 K HA 0.201 4.521 4.320 -0.000 0.000 0.203 266 K C 1.098 177.510 176.600 -0.312 0.000 1.070 266 K CA -0.364 55.870 56.287 -0.089 0.000 1.062 266 K CB 0.437 32.847 32.500 -0.150 0.000 0.814 266 K HN -0.050 nan 8.250 nan 0.000 0.502 267 R N 0.926 121.351 120.500 -0.126 0.000 2.148 267 R HA -0.017 4.323 4.340 -0.000 0.000 0.223 267 R C 1.671 177.826 176.300 -0.242 0.000 1.088 267 R CA 1.592 57.642 56.100 -0.083 0.000 0.985 267 R CB -0.162 30.217 30.300 0.132 0.000 0.880 267 R HN 0.550 nan 8.270 nan 0.000 0.451 268 W N 0.829 121.752 121.300 -0.629 0.000 2.359 268 W HA -0.169 4.491 4.660 0.000 0.000 0.275 268 W C 0.997 177.221 176.519 -0.491 0.000 1.217 268 W CA 0.697 57.322 57.345 -1.200 0.000 1.196 268 W CB -0.661 27.891 29.460 -1.514 0.000 1.129 268 W HN 0.053 nan 8.180 nan 0.000 0.566 269 I N 0.320 120.147 120.570 -1.240 0.000 2.394 269 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 269 I C 2.482 178.291 176.117 -0.515 0.000 1.136 269 I CA 1.441 62.040 61.300 -1.168 0.000 1.425 269 I CB -0.769 36.531 38.000 -1.167 0.000 1.079 269 I HN -0.214 nan 8.210 nan 0.000 0.425 270 F N 0.856 120.625 119.950 -0.302 0.000 2.192 270 F HA -0.212 4.315 4.527 -0.000 0.000 0.301 270 F C 2.491 178.259 175.800 -0.053 0.000 1.079 270 F CA 1.260 59.172 58.000 -0.146 0.000 1.303 270 F CB -0.574 38.365 39.000 -0.102 0.000 1.024 270 F HN 0.092 nan 8.300 nan 0.000 0.494 271 G N -0.566 108.337 108.800 0.172 0.000 2.453 271 G HA2 0.133 4.093 3.960 -0.000 0.000 0.215 271 G HA3 0.133 4.093 3.960 -0.000 0.000 0.215 271 G C 0.742 175.735 174.900 0.155 0.000 1.147 271 G CA 0.352 45.571 45.100 0.198 0.000 0.802 271 G HN 0.394 nan 8.290 nan 0.000 0.535 272 A N 1.238 124.120 122.820 0.104 0.000 2.498 272 A HA 0.509 4.829 4.320 -0.000 0.000 0.239 272 A C -2.163 175.460 177.584 0.064 0.000 1.068 272 A CA -0.675 51.426 52.037 0.107 0.000 0.766 272 A CB 0.222 19.256 19.000 0.055 0.000 1.003 272 A HN 0.212 nan 8.150 nan 0.000 0.497 273 P HA 0.400 nan 4.420 nan 0.000 0.297 273 P C -2.795 174.470 177.300 -0.058 0.000 1.319 273 P CA -1.889 61.219 63.100 0.013 0.000 0.810 273 P CB 0.549 32.267 31.700 0.030 0.000 0.947 274 P HA 0.031 nan 4.420 nan 0.000 0.264 274 P C 0.737 177.935 177.300 -0.170 0.000 1.193 274 P CA 0.236 63.185 63.100 -0.251 0.000 0.763 274 P CB 0.403 31.886 31.700 -0.362 0.000 0.810 275 A N 3.184 125.879 122.820 -0.209 0.000 1.930 275 A HA 0.347 4.667 4.320 -0.000 0.000 0.215 275 A C 1.127 178.644 177.584 -0.112 0.000 1.176 275 A CA 1.804 53.764 52.037 -0.127 0.000 0.632 275 A CB -0.682 18.257 19.000 -0.102 0.000 0.819 275 A HN 0.629 nan 8.150 nan 0.000 0.445 276 G N -1.259 107.339 108.800 -0.336 0.000 2.682 276 G HA2 0.545 4.505 3.960 -0.000 0.000 0.303 276 G HA3 0.545 4.505 3.960 -0.000 0.000 0.303 276 G C -1.832 172.930 174.900 -0.230 0.000 1.341 276 G CA -0.564 44.441 45.100 -0.158 0.000 0.784 276 G HN 0.113 nan 8.290 nan 0.000 0.497 277 E N -0.333 119.840 120.200 -0.044 0.000 2.288 277 E HA 0.579 4.929 4.350 -0.000 0.000 0.268 277 E C -1.095 175.522 176.600 0.029 0.000 0.885 277 E CA -0.677 55.697 56.400 -0.045 0.000 0.767 277 E CB 2.867 32.561 29.700 -0.010 0.000 1.220 277 E HN 0.399 nan 8.360 nan 0.000 0.427 278 I N 1.369 121.942 120.570 0.005 0.000 2.466 278 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 278 I C -0.425 175.706 176.117 0.024 0.000 1.026 278 I CA -0.657 60.667 61.300 0.041 0.000 1.078 278 I CB 2.209 40.234 38.000 0.043 0.000 1.249 278 I HN 0.281 nan 8.210 nan 0.000 0.429 279 T N 5.386 119.957 114.554 0.028 0.000 2.829 279 T HA 0.611 4.961 4.350 -0.000 0.000 0.282 279 T C -0.171 174.537 174.700 0.013 0.000 0.990 279 T CA -0.428 61.682 62.100 0.017 0.000 1.028 279 T CB 2.131 71.008 68.868 0.015 0.000 0.951 279 T HN 0.208 nan 8.240 nan 0.000 0.460 280 V N 2.059 121.978 119.914 0.008 0.000 3.040 280 V HA 0.362 4.482 4.120 -0.000 0.000 0.312 280 V C -0.231 175.863 176.094 0.000 0.000 1.115 280 V CA -1.072 61.230 62.300 0.005 0.000 0.998 280 V CB 2.452 34.279 31.823 0.006 0.000 1.042 280 V HN 0.802 nan 8.190 nan 0.000 0.433 281 D N 0.851 121.249 120.400 -0.003 0.000 2.364 281 D HA 0.048 4.688 4.640 -0.000 0.000 0.236 281 D C 1.035 177.334 176.300 -0.002 0.000 1.221 281 D CA 0.324 54.321 54.000 -0.004 0.000 0.891 281 D CB 0.670 41.467 40.800 -0.005 0.000 1.190 281 D HN 0.796 nan 8.370 nan 0.000 0.449 282 E N 0.318 120.516 120.200 -0.002 0.000 2.031 282 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 282 E C 1.988 178.588 176.600 -0.001 0.000 0.994 282 E CA 1.922 58.321 56.400 -0.001 0.000 0.800 282 E CB -0.605 29.094 29.700 -0.002 0.000 0.752 282 E HN 0.548 nan 8.360 nan 0.000 0.447 283 G N -0.211 108.588 108.800 -0.001 0.000 2.448 283 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 283 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 283 G C 1.610 176.511 174.900 0.001 0.000 1.127 283 G CA 0.929 46.029 45.100 0.001 0.000 0.766 283 G HN 0.454 nan 8.290 nan 0.000 0.552 284 A N 0.008 122.829 122.820 0.000 0.000 1.943 284 A HA 0.152 4.472 4.320 -0.000 0.000 0.213 284 A C 2.475 180.057 177.584 -0.003 0.000 1.181 284 A CA 1.970 54.007 52.037 -0.000 0.000 0.653 284 A CB -0.557 18.444 19.000 0.002 0.000 0.833 284 A HN 0.227 nan 8.150 nan 0.000 0.451 285 T N 0.706 115.258 114.554 -0.002 0.000 2.720 285 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 285 T C 2.210 176.907 174.700 -0.005 0.000 1.037 285 T CA 1.668 63.766 62.100 -0.003 0.000 1.144 285 T CB -0.426 68.441 68.868 -0.001 0.000 0.864 285 T HN 0.568 nan 8.240 nan 0.000 0.444 286 A N 1.464 124.282 122.820 -0.004 0.000 1.902 286 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 286 A C 2.656 180.236 177.584 -0.007 0.000 1.181 286 A CA 1.874 53.908 52.037 -0.004 0.000 0.623 286 A CB -1.123 17.875 19.000 -0.003 0.000 0.818 286 A HN 0.517 nan 8.150 nan 0.000 0.443 287 A N -0.387 122.428 122.820 -0.007 0.000 1.972 287 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 287 A C 2.103 179.677 177.584 -0.018 0.000 1.169 287 A CA 1.481 53.512 52.037 -0.011 0.000 0.635 287 A CB -0.531 18.464 19.000 -0.008 0.000 0.810 287 A HN 0.506 nan 8.150 nan 0.000 0.446 288 I N -0.708 119.851 120.570 -0.018 0.000 2.286 288 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 288 I C 2.275 178.377 176.117 -0.025 0.000 1.104 288 I CA 0.912 62.197 61.300 -0.025 0.000 1.397 288 I CB -0.150 37.837 38.000 -0.022 0.000 1.072 288 I HN 0.289 nan 8.210 nan 0.000 0.417 289 L N -0.306 120.906 121.223 -0.017 0.000 2.121 289 L HA -0.025 4.315 4.340 -0.000 0.000 0.200 289 L C 2.424 179.287 176.870 -0.012 0.000 1.077 289 L CA 0.944 55.775 54.840 -0.015 0.000 0.766 289 L CB -0.668 41.384 42.059 -0.010 0.000 0.931 289 L HN 0.117 nan 8.230 nan 0.000 0.452 290 E N 0.868 121.062 120.200 -0.010 0.000 2.001 290 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 290 E C 1.562 178.156 176.600 -0.010 0.000 1.002 290 E CA 1.111 57.506 56.400 -0.007 0.000 0.819 290 E CB -0.023 29.674 29.700 -0.005 0.000 0.769 290 E HN 0.355 nan 8.360 nan 0.000 0.454 291 R N 0.469 120.962 120.500 -0.012 0.000 2.555 291 R HA 0.163 4.503 4.340 -0.000 0.000 0.272 291 R C 0.484 176.771 176.300 -0.022 0.000 1.089 291 R CA 0.290 56.382 56.100 -0.014 0.000 1.126 291 R CB 0.248 30.541 30.300 -0.012 0.000 1.250 291 R HN 0.223 nan 8.270 nan 0.000 0.551 292 G N 1.689 110.474 108.800 -0.025 0.000 2.451 292 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.296 292 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.296 292 G C -0.099 174.769 174.900 -0.053 0.000 0.922 292 G CA 0.645 45.723 45.100 -0.037 0.000 1.074 292 G HN 0.356 nan 8.290 nan 0.000 0.509 293 S N -0.886 114.783 115.700 -0.051 0.000 2.707 293 S HA 0.696 5.166 4.470 -0.000 0.000 0.276 293 S C 0.672 175.218 174.600 -0.089 0.000 1.179 293 S CA -0.491 57.669 58.200 -0.066 0.000 0.992 293 S CB 1.542 64.718 63.200 -0.040 0.000 1.030 293 S HN 0.417 nan 8.310 nan 0.000 0.554 294 S N 1.157 116.788 115.700 -0.115 0.000 2.562 294 S HA 0.339 4.809 4.470 -0.000 0.000 0.275 294 S C -0.412 174.165 174.600 -0.039 0.000 1.281 294 S CA -0.615 57.512 58.200 -0.121 0.000 1.045 294 S CB 0.485 63.565 63.200 -0.201 0.000 0.962 294 S HN 0.493 nan 8.310 nan 0.000 0.503 295 L N 4.765 125.981 121.223 -0.011 0.000 2.385 295 L HA 0.361 4.701 4.340 -0.000 0.000 0.281 295 L C -0.818 176.078 176.870 0.043 0.000 1.106 295 L CA 0.305 55.154 54.840 0.016 0.000 0.856 295 L CB -0.524 41.548 42.059 0.021 0.000 1.186 295 L HN 0.532 nan 8.230 nan 0.000 0.453 296 L N 7.713 128.959 121.223 0.038 0.000 2.399 296 L HA 0.391 4.731 4.340 -0.000 0.000 0.266 296 L C -1.011 175.879 176.870 0.033 0.000 1.114 296 L CA -1.544 53.326 54.840 0.050 0.000 0.804 296 L CB 0.598 42.689 42.059 0.052 0.000 1.146 296 L HN 0.493 nan 8.230 nan 0.000 0.451 297 P HA -0.154 nan 4.420 nan 0.000 0.220 297 P C 1.122 178.411 177.300 -0.019 0.000 1.148 297 P CA 1.148 64.241 63.100 -0.012 0.000 0.803 297 P CB 0.223 31.892 31.700 -0.052 0.000 0.782 298 K N -0.235 120.162 120.400 -0.005 0.000 2.108 298 K HA -0.207 4.113 4.320 -0.000 0.000 0.219 298 K C 2.263 178.844 176.600 -0.032 0.000 1.054 298 K CA 2.241 58.517 56.287 -0.018 0.000 0.945 298 K CB -1.069 31.460 32.500 0.048 0.000 0.728 298 K HN 0.251 nan 8.250 nan 0.000 0.462 299 G N -0.022 108.772 108.800 -0.010 0.000 2.777 299 G HA2 0.072 4.032 3.960 -0.000 0.000 0.211 299 G HA3 0.072 4.032 3.960 -0.000 0.000 0.211 299 G C 0.480 175.372 174.900 -0.013 0.000 1.149 299 G CA -0.303 44.791 45.100 -0.010 0.000 0.785 299 G HN 0.122 nan 8.290 nan 0.000 0.536 300 I N 1.507 122.070 120.570 -0.013 0.000 2.581 300 I HA 0.057 4.227 4.170 -0.000 0.000 0.285 300 I C 1.163 177.269 176.117 -0.019 0.000 1.129 300 I CA -0.245 61.052 61.300 -0.005 0.000 1.397 300 I CB 1.236 39.241 38.000 0.008 0.000 1.399 300 I HN -0.058 nan 8.210 nan 0.000 0.537 301 K N 4.016 124.409 120.400 -0.011 0.000 2.242 301 K HA 0.113 4.433 4.320 -0.000 0.000 0.200 301 K C 0.550 177.146 176.600 -0.007 0.000 1.050 301 K CA 0.567 56.844 56.287 -0.016 0.000 0.981 301 K CB 0.226 32.719 32.500 -0.012 0.000 0.795 301 K HN 0.777 nan 8.250 nan 0.000 0.477 302 S N -0.982 114.723 115.700 0.009 0.000 2.588 302 S HA 0.570 5.040 4.470 -0.000 0.000 0.269 302 S C -0.927 173.699 174.600 0.045 0.000 1.157 302 S CA -0.977 57.235 58.200 0.020 0.000 0.824 302 S CB 2.043 65.254 63.200 0.017 0.000 1.126 302 S HN -0.189 nan 8.310 nan 0.000 0.464 303 V N 1.026 120.975 119.914 0.058 0.000 2.760 303 V HA 0.753 4.873 4.120 -0.000 0.000 0.309 303 V C -0.711 175.449 176.094 0.110 0.000 1.077 303 V CA -0.456 61.910 62.300 0.111 0.000 0.910 303 V CB 2.122 34.017 31.823 0.120 0.000 1.008 303 V HN 1.074 nan 8.190 nan 0.000 0.424 304 T N 2.647 117.301 114.554 0.166 0.000 2.848 304 T HA 0.841 5.191 4.350 -0.000 0.000 0.285 304 T C 0.090 174.933 174.700 0.239 0.000 0.995 304 T CA 0.179 62.364 62.100 0.141 0.000 0.970 304 T CB 1.425 70.347 68.868 0.089 0.000 0.976 304 T HN 1.641 nan 8.240 nan 0.000 0.441 305 G N 2.877 111.779 108.800 0.169 0.000 2.479 305 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.686 305 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.686 305 G C -1.663 173.299 174.900 0.105 0.000 1.295 305 G CA -1.115 44.106 45.100 0.202 0.000 0.922 305 G HN 0.638 nan 8.290 nan 0.000 0.582 306 N N 0.488 119.253 118.700 0.108 0.000 2.518 306 N HA 0.698 5.438 4.740 -0.000 0.000 0.254 306 N C -0.744 174.818 175.510 0.087 0.000 0.979 306 N CA -0.088 52.954 53.050 -0.014 0.000 0.930 306 N CB 0.961 39.449 38.487 0.001 0.000 1.152 306 N HN 0.682 nan 8.380 nan 0.000 0.505 307 F N -1.234 118.733 119.950 0.029 0.000 2.613 307 F HA 0.687 5.214 4.527 -0.000 0.000 0.310 307 F C -0.066 175.755 175.800 0.035 0.000 1.085 307 F CA -0.980 57.035 58.000 0.026 0.000 0.945 307 F CB 0.871 39.883 39.000 0.020 0.000 1.298 307 F HN -0.047 nan 8.300 nan 0.000 0.455 308 S N 0.272 116.115 115.700 0.238 0.000 2.730 308 S HA 0.561 5.031 4.470 -0.000 0.000 0.284 308 S C -0.525 174.181 174.600 0.177 0.000 1.153 308 S CA -1.143 57.134 58.200 0.128 0.000 0.995 308 S CB 1.094 64.333 63.200 0.066 0.000 1.058 308 S HN 0.866 nan 8.310 nan 0.000 0.552 309 R N -0.388 120.146 120.500 0.056 0.000 2.491 309 R HA 0.498 4.838 4.340 -0.000 0.000 0.283 309 R C 0.862 177.142 176.300 -0.034 0.000 1.072 309 R CA 0.510 56.596 56.100 -0.024 0.000 1.048 309 R CB -0.278 29.862 30.300 -0.267 0.000 0.983 309 R HN 0.902 nan 8.270 nan 0.000 0.450 310 G N 1.803 110.597 108.800 -0.011 0.000 2.284 310 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 310 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 310 G C -0.305 174.634 174.900 0.065 0.000 1.009 310 G CA -0.042 45.061 45.100 0.006 0.000 0.625 310 G HN 0.661 nan 8.290 nan 0.000 0.501 311 E N 0.914 121.160 120.200 0.077 0.000 2.338 311 E HA 0.450 4.800 4.350 -0.000 0.000 0.272 311 E C 0.330 176.933 176.600 0.005 0.000 1.029 311 E CA -0.451 55.989 56.400 0.067 0.000 0.872 311 E CB 2.193 31.941 29.700 0.080 0.000 1.015 311 E HN 0.150 nan 8.360 nan 0.000 0.417 312 V N 4.561 124.478 119.914 0.005 0.000 2.715 312 V HA 0.134 4.254 4.120 -0.000 0.000 0.299 312 V C 0.455 176.403 176.094 -0.244 0.000 1.054 312 V CA 0.341 62.581 62.300 -0.100 0.000 1.077 312 V CB -0.072 31.690 31.823 -0.102 0.000 0.972 312 V HN 0.491 nan 8.190 nan 0.000 0.484 313 I N 1.887 122.268 120.570 -0.315 0.000 3.042 313 I HA 0.704 4.874 4.170 -0.000 0.000 0.310 313 I C -0.384 175.481 176.117 -0.419 0.000 1.117 313 I CA -1.192 59.844 61.300 -0.440 0.000 1.003 313 I CB 2.044 39.703 38.000 -0.569 0.000 1.228 313 I HN 0.455 nan 8.210 nan 0.000 0.443 314 R N 2.397 122.647 120.500 -0.416 0.000 2.486 314 R HA 0.727 5.067 4.340 -0.000 0.000 0.286 314 R C -1.459 174.761 176.300 -0.133 0.000 0.999 314 R CA -0.692 55.207 56.100 -0.335 0.000 0.993 314 R CB 1.363 31.483 30.300 -0.300 0.000 1.084 314 R HN 0.756 nan 8.270 nan 0.000 0.487 315 I N 3.699 124.254 120.570 -0.024 0.000 2.420 315 I HA 0.251 4.421 4.170 -0.000 0.000 0.282 315 I C -0.522 175.607 176.117 0.020 0.000 1.019 315 I CA -0.636 60.662 61.300 -0.002 0.000 1.130 315 I CB 1.584 39.587 38.000 0.004 0.000 1.262 315 I HN 0.543 nan 8.210 nan 0.000 0.454 316 C N 5.442 124.749 119.300 0.012 0.000 2.466 316 C HA 0.349 4.809 4.460 -0.000 0.000 0.379 316 C C 0.770 175.768 174.990 0.013 0.000 1.251 316 C CA -0.633 58.395 59.018 0.017 0.000 2.263 316 C CB 0.353 28.102 27.740 0.015 0.000 2.511 316 C HN 0.801 nan 8.230 nan 0.000 0.573 317 N N 1.956 120.663 118.700 0.012 0.000 2.366 317 N HA 0.182 4.922 4.740 -0.000 0.000 0.277 317 N C 0.710 176.224 175.510 0.007 0.000 1.275 317 N CA -0.457 52.598 53.050 0.008 0.000 0.964 317 N CB 0.185 38.676 38.487 0.006 0.000 1.167 317 N HN 0.617 nan 8.380 nan 0.000 0.568 318 L N -0.392 120.834 121.223 0.005 0.000 2.046 318 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 318 L C 2.280 179.154 176.870 0.005 0.000 1.077 318 L CA 1.615 56.458 54.840 0.004 0.000 0.747 318 L CB -0.530 41.530 42.059 0.002 0.000 0.896 318 L HN 0.580 nan 8.230 nan 0.000 0.432 319 E N -0.196 120.008 120.200 0.006 0.000 2.070 319 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 319 E C 1.563 178.168 176.600 0.009 0.000 1.004 319 E CA 1.694 58.098 56.400 0.007 0.000 0.805 319 E CB -0.218 29.486 29.700 0.007 0.000 0.744 319 E HN 0.572 nan 8.360 nan 0.000 0.451 320 G N -0.606 108.200 108.800 0.010 0.000 2.273 320 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.162 320 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.162 320 G C 0.065 174.975 174.900 0.016 0.000 1.006 320 G CA -0.153 44.954 45.100 0.013 0.000 0.704 320 G HN 0.145 nan 8.290 nan 0.000 0.487 321 R N 1.311 121.820 120.500 0.014 0.000 2.347 321 R HA 0.344 4.684 4.340 -0.000 0.000 0.304 321 R C -0.714 175.599 176.300 0.021 0.000 1.072 321 R CA -0.338 55.772 56.100 0.016 0.000 0.980 321 R CB 0.389 30.696 30.300 0.011 0.000 0.986 321 R HN 0.099 nan 8.270 nan 0.000 0.448 322 D N 5.506 125.925 120.400 0.032 0.000 2.349 322 D HA -0.043 4.597 4.640 -0.000 0.000 0.266 322 D C 1.153 177.469 176.300 0.027 0.000 1.293 322 D CA -0.025 54.007 54.000 0.053 0.000 0.926 322 D CB 0.417 41.272 40.800 0.092 0.000 1.090 322 D HN 0.630 nan 8.370 nan 0.000 0.502 323 I N 1.316 121.901 120.570 0.026 0.000 3.462 323 I HA 0.489 4.659 4.170 -0.000 0.000 0.290 323 I C 0.517 176.628 176.117 -0.009 0.000 1.236 323 I CA -0.284 61.017 61.300 0.003 0.000 1.418 323 I CB 0.270 38.270 38.000 0.002 0.000 1.102 323 I HN 0.307 nan 8.210 nan 0.000 0.441 324 A N 0.092 122.929 122.820 0.028 0.000 2.599 324 A HA 0.591 4.911 4.320 -0.000 0.000 0.294 324 A C -1.571 176.117 177.584 0.173 0.000 1.055 324 A CA -0.465 51.581 52.037 0.016 0.000 0.683 324 A CB 0.596 19.584 19.000 -0.020 0.000 1.278 324 A HN 0.381 nan 8.150 nan 0.000 0.412 325 H N -0.212 118.773 119.070 -0.142 0.000 2.489 325 H HA 0.646 5.202 4.556 -0.000 0.000 0.343 325 H C 0.280 175.480 175.328 -0.214 0.000 1.086 325 H CA -0.292 55.651 56.048 -0.175 0.000 1.198 325 H CB 2.205 31.848 29.762 -0.198 0.000 1.490 325 H HN 1.092 nan 8.280 nan 0.000 0.504 326 G N 1.105 109.843 108.800 -0.103 0.000 2.684 326 G HA2 0.360 4.320 3.960 -0.000 0.000 0.290 326 G HA3 0.360 4.320 3.960 -0.000 0.000 0.290 326 G C -1.266 173.566 174.900 -0.113 0.000 1.425 326 G CA -0.587 44.437 45.100 -0.126 0.000 0.822 326 G HN 0.433 nan 8.290 nan 0.000 0.482 327 V N 1.142 121.020 119.914 -0.060 0.000 2.427 327 V HA 0.399 4.519 4.120 -0.000 0.000 0.268 327 V C 0.978 177.091 176.094 0.030 0.000 1.046 327 V CA -0.288 62.018 62.300 0.010 0.000 0.970 327 V CB 1.083 32.959 31.823 0.089 0.000 1.001 327 V HN 0.715 nan 8.190 nan 0.000 0.476 328 S N 5.446 121.166 115.700 0.032 0.000 2.505 328 S HA 0.202 4.672 4.470 -0.000 0.000 0.276 328 S C 1.313 175.973 174.600 0.100 0.000 1.274 328 S CA -0.571 57.694 58.200 0.109 0.000 1.053 328 S CB 0.289 63.602 63.200 0.189 0.000 0.919 328 S HN 0.669 nan 8.310 nan 0.000 0.490 329 R N 3.053 123.625 120.500 0.120 0.000 2.193 329 R HA 0.080 4.420 4.340 -0.000 0.000 0.213 329 R C -0.327 175.822 176.300 -0.251 0.000 1.055 329 R CA 0.913 56.978 56.100 -0.057 0.000 0.995 329 R CB -0.138 30.171 30.300 0.015 0.000 0.893 329 R HN 0.650 nan 8.270 nan 0.000 0.459 330 Y N 0.162 120.540 120.300 0.130 0.000 2.630 330 Y HA 0.168 4.718 4.550 -0.000 0.000 0.337 330 Y C 0.466 176.461 175.900 0.158 0.000 1.051 330 Y CA -1.649 56.569 58.100 0.197 0.000 1.121 330 Y CB 0.764 39.365 38.460 0.235 0.000 1.299 330 Y HN 0.040 nan 8.280 nan 0.000 0.498 331 N N -1.345 117.530 118.700 0.292 0.000 2.424 331 N HA 0.139 4.879 4.740 -0.000 0.000 0.257 331 N C 0.755 176.185 175.510 -0.134 0.000 1.250 331 N CA 0.187 53.275 53.050 0.063 0.000 0.946 331 N CB 0.864 39.377 38.487 0.044 0.000 1.175 331 N HN 0.618 nan 8.380 nan 0.000 0.477 332 S N -0.444 114.860 115.700 -0.660 0.000 2.370 332 S HA -0.231 4.239 4.470 -0.000 0.000 0.226 332 S C 1.005 175.427 174.600 -0.296 0.000 1.033 332 S CA 1.232 58.917 58.200 -0.858 0.000 1.011 332 S CB -0.502 61.951 63.200 -1.245 0.000 0.852 332 S HN 0.644 nan 8.310 nan 0.000 0.457 333 D N 2.150 122.441 120.400 -0.182 0.000 2.183 333 D HA 0.098 4.738 4.640 -0.000 0.000 0.203 333 D C 2.273 178.563 176.300 -0.017 0.000 0.969 333 D CA 1.208 55.166 54.000 -0.070 0.000 0.842 333 D CB -0.416 40.364 40.800 -0.033 0.000 0.957 333 D HN 0.568 nan 8.370 nan 0.000 0.484 334 A N 1.068 123.911 122.820 0.039 0.000 1.898 334 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 334 A C 2.393 179.949 177.584 -0.047 0.000 1.181 334 A CA 0.776 52.846 52.037 0.055 0.000 0.620 334 A CB -0.727 18.429 19.000 0.261 0.000 0.819 334 A HN 0.154 nan 8.150 nan 0.000 0.442 335 L N -1.012 120.196 121.223 -0.026 0.000 2.046 335 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 335 L C 2.773 179.624 176.870 -0.032 0.000 1.077 335 L CA 1.350 56.163 54.840 -0.044 0.000 0.747 335 L CB -0.487 41.601 42.059 0.048 0.000 0.896 335 L HN 0.342 nan 8.230 nan 0.000 0.432 336 R N -0.244 120.242 120.500 -0.024 0.000 2.159 336 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 336 R C 2.330 178.626 176.300 -0.007 0.000 1.131 336 R CA 1.152 57.244 56.100 -0.014 0.000 0.982 336 R CB -0.194 30.095 30.300 -0.020 0.000 0.868 336 R HN 0.425 nan 8.270 nan 0.000 0.453 337 R N 0.267 120.752 120.500 -0.025 0.000 2.105 337 R HA 0.067 4.407 4.340 -0.000 0.000 0.214 337 R C 2.271 178.565 176.300 -0.011 0.000 1.091 337 R CA 0.888 56.971 56.100 -0.028 0.000 1.007 337 R CB -0.044 30.215 30.300 -0.068 0.000 0.912 337 R HN 0.285 nan 8.270 nan 0.000 0.450 338 I N -1.598 118.935 120.570 -0.061 0.000 3.578 338 I HA 0.268 4.438 4.170 -0.000 0.000 0.295 338 I C 0.670 176.831 176.117 0.072 0.000 1.280 338 I CA -0.311 60.961 61.300 -0.047 0.000 1.347 338 I CB -0.015 37.848 38.000 -0.228 0.000 1.051 338 I HN -0.176 nan 8.210 nan 0.000 0.460 339 A N 1.885 124.726 122.820 0.035 0.000 2.540 339 A HA 0.408 4.728 4.320 -0.000 0.000 0.239 339 A C 1.517 179.048 177.584 -0.089 0.000 1.061 339 A CA 0.561 52.590 52.037 -0.013 0.000 0.758 339 A CB -0.669 18.320 19.000 -0.018 0.000 0.991 339 A HN 1.121 nan 8.150 nan 0.000 0.502 340 G N 1.546 110.251 108.800 -0.158 0.000 2.160 340 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.251 340 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.251 340 G C 0.077 174.644 174.900 -0.554 0.000 1.008 340 G CA 0.655 45.568 45.100 -0.311 0.000 0.724 340 G HN 1.137 nan 8.290 nan 0.000 0.514 341 H N -0.899 118.052 119.070 -0.197 0.000 2.797 341 H HA 0.452 5.008 4.556 -0.000 0.000 0.372 341 H C -0.006 175.184 175.328 -0.230 0.000 1.168 341 H CA -0.778 55.106 56.048 -0.274 0.000 1.163 341 H CB 1.344 31.001 29.762 -0.173 0.000 1.778 341 H HN 0.312 nan 8.280 nan 0.000 0.551 342 H N 0.073 119.207 119.070 0.107 0.000 2.547 342 H HA 0.095 4.651 4.556 -0.000 0.000 0.362 342 H C 0.905 176.252 175.328 0.031 0.000 1.181 342 H CA -0.194 55.882 56.048 0.048 0.000 1.376 342 H CB 1.111 30.894 29.762 0.036 0.000 1.488 342 H HN 0.550 nan 8.280 nan 0.000 0.583 343 S N 0.958 116.754 115.700 0.161 0.000 2.399 343 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 343 S C 1.818 176.457 174.600 0.066 0.000 1.022 343 S CA 1.238 59.493 58.200 0.091 0.000 0.983 343 S CB 0.034 63.286 63.200 0.088 0.000 0.803 343 S HN 0.535 nan 8.310 nan 0.000 0.480 344 Q N 1.058 120.899 119.800 0.068 0.000 2.230 344 Q HA 0.000 4.340 4.340 -0.000 0.000 0.202 344 Q C 1.728 177.738 176.000 0.017 0.000 0.963 344 Q CA 0.858 56.685 55.803 0.039 0.000 0.866 344 Q CB -0.176 28.583 28.738 0.034 0.000 0.931 344 Q HN 0.576 nan 8.270 nan 0.000 0.452 345 E N 0.309 120.523 120.200 0.024 0.000 2.347 345 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 345 E C 1.602 178.142 176.600 -0.100 0.000 1.008 345 E CA 0.425 56.803 56.400 -0.037 0.000 0.852 345 E CB -0.079 29.599 29.700 -0.038 0.000 0.783 345 E HN 0.441 nan 8.360 nan 0.000 0.505 346 I N 1.241 121.763 120.570 -0.079 0.000 2.179 346 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 346 I C 2.241 178.268 176.117 -0.150 0.000 1.088 346 I CA 1.500 62.722 61.300 -0.130 0.000 1.357 346 I CB -0.172 37.780 38.000 -0.080 0.000 1.051 346 I HN 0.047 nan 8.210 nan 0.000 0.409 347 D N 0.634 120.976 120.400 -0.096 0.000 2.117 347 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 347 D C 2.208 178.444 176.300 -0.107 0.000 0.982 347 D CA 1.285 55.225 54.000 -0.101 0.000 0.828 347 D CB 0.066 40.835 40.800 -0.051 0.000 0.967 347 D HN 0.293 nan 8.370 nan 0.000 0.464 348 A N -0.066 122.699 122.820 -0.092 0.000 1.978 348 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 348 A C 2.224 179.735 177.584 -0.121 0.000 1.170 348 A CA 1.067 53.050 52.037 -0.089 0.000 0.636 348 A CB -0.646 18.308 19.000 -0.076 0.000 0.810 348 A HN 0.373 nan 8.150 nan 0.000 0.448 349 I N -0.969 119.500 120.570 -0.169 0.000 2.270 349 I HA -0.136 4.034 4.170 -0.000 0.000 0.239 349 I C 2.276 178.278 176.117 -0.192 0.000 1.080 349 I CA 0.945 62.124 61.300 -0.201 0.000 1.383 349 I CB -0.209 37.622 38.000 -0.282 0.000 1.097 349 I HN 0.241 nan 8.210 nan 0.000 0.420 350 L N -0.361 120.705 121.223 -0.261 0.000 2.209 350 L HA 0.144 4.484 4.340 -0.000 0.000 0.207 350 L C 1.899 178.623 176.870 -0.243 0.000 1.094 350 L CA 1.028 55.653 54.840 -0.359 0.000 0.790 350 L CB -0.502 41.090 42.059 -0.779 0.000 0.932 350 L HN 0.557 nan 8.230 nan 0.000 0.447 351 G N -0.685 108.006 108.800 -0.181 0.000 2.399 351 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.216 351 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.216 351 G C 0.257 175.152 174.900 -0.009 0.000 1.096 351 G CA 0.201 45.272 45.100 -0.048 0.000 0.650 351 G HN 0.373 nan 8.290 nan 0.000 0.512 352 Y N 0.298 120.554 120.300 -0.074 0.000 2.612 352 Y HA 0.898 5.448 4.550 -0.000 0.000 0.334 352 Y C 0.193 176.012 175.900 -0.135 0.000 1.227 352 Y CA -0.713 57.298 58.100 -0.149 0.000 1.356 352 Y CB 1.081 39.393 38.460 -0.246 0.000 1.534 352 Y HN 0.328 nan 8.280 nan 0.000 0.576 353 E N -0.197 119.946 120.200 -0.094 0.000 2.378 353 E HA 0.204 4.554 4.350 -0.000 0.000 0.283 353 E C -2.438 174.049 176.600 -0.188 0.000 0.979 353 E CA -0.655 55.716 56.400 -0.048 0.000 0.795 353 E CB 1.611 31.311 29.700 -0.001 0.000 1.221 353 E HN 0.908 nan 8.360 nan 0.000 0.428 354 Y N 1.971 122.331 120.300 0.099 0.000 2.517 354 Y HA 0.414 4.964 4.550 -0.000 0.000 0.330 354 Y C 0.633 176.517 175.900 -0.027 0.000 0.917 354 Y CA 0.138 58.161 58.100 -0.127 0.000 1.131 354 Y CB 1.353 39.487 38.460 -0.543 0.000 1.175 354 Y HN 0.865 nan 8.280 nan 0.000 0.620 355 G N 1.879 110.798 108.800 0.199 0.000 2.796 355 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.571 355 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.571 355 G C -2.163 172.890 174.900 0.255 0.000 1.370 355 G CA -0.541 44.669 45.100 0.184 0.000 0.856 355 G HN 0.210 nan 8.290 nan 0.000 0.538 356 P HA 0.267 nan 4.420 nan 0.000 0.251 356 P C 0.464 177.881 177.300 0.195 0.000 1.223 356 P CA 0.486 63.692 63.100 0.177 0.000 0.796 356 P CB 0.507 32.282 31.700 0.125 0.000 1.068 357 V N 0.375 120.439 119.914 0.251 0.000 2.581 357 V HA 0.495 4.615 4.120 -0.000 0.000 0.303 357 V C 1.434 177.720 176.094 0.320 0.000 1.041 357 V CA -0.097 62.341 62.300 0.230 0.000 0.907 357 V CB 1.528 33.484 31.823 0.221 0.000 0.994 357 V HN -0.052 nan 8.190 nan 0.000 0.442 358 A N 4.191 127.155 122.820 0.240 0.000 1.878 358 A HA 0.273 4.593 4.320 -0.000 0.000 0.213 358 A C 0.596 178.319 177.584 0.230 0.000 1.192 358 A CA 0.765 52.969 52.037 0.280 0.000 0.619 358 A CB 0.209 19.303 19.000 0.156 0.000 0.837 358 A HN 0.633 nan 8.150 nan 0.000 0.446 359 V N 1.026 121.029 119.914 0.148 0.000 2.482 359 V HA 0.254 4.374 4.120 -0.000 0.000 0.295 359 V C -0.534 175.618 176.094 0.097 0.000 1.026 359 V CA -0.802 61.562 62.300 0.107 0.000 0.856 359 V CB 1.252 33.104 31.823 0.048 0.000 1.001 359 V HN 0.562 nan 8.190 nan 0.000 0.424 360 H N 5.038 124.132 119.070 0.039 0.000 2.690 360 H HA 0.208 4.764 4.556 -0.000 0.000 0.365 360 H C 1.352 176.682 175.328 0.002 0.000 1.142 360 H CA 0.147 56.212 56.048 0.027 0.000 1.417 360 H CB 1.379 31.158 29.762 0.029 0.000 1.446 360 H HN 0.770 nan 8.280 nan 0.000 0.599 361 R N 2.246 122.510 120.500 -0.394 0.000 2.115 361 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 361 R C 0.623 176.905 176.300 -0.031 0.000 1.111 361 R CA 1.443 57.429 56.100 -0.190 0.000 0.976 361 R CB -0.086 30.075 30.300 -0.233 0.000 0.870 361 R HN 0.475 nan 8.270 nan 0.000 0.445 362 D N 1.586 122.089 120.400 0.171 0.000 2.228 362 D HA -0.131 4.509 4.640 -0.000 0.000 0.203 362 D C 0.372 176.721 176.300 0.082 0.000 0.988 362 D CA 1.269 55.377 54.000 0.180 0.000 0.864 362 D CB -0.158 40.808 40.800 0.275 0.000 0.928 362 D HN 0.400 nan 8.370 nan 0.000 0.469 363 D N -0.537 119.913 120.400 0.083 0.000 2.559 363 D HA 0.120 4.760 4.640 -0.000 0.000 0.234 363 D C 0.255 176.499 176.300 -0.094 0.000 1.226 363 D CA -0.090 53.912 54.000 0.004 0.000 0.830 363 D CB 0.564 41.406 40.800 0.069 0.000 1.028 363 D HN 0.207 nan 8.370 nan 0.000 0.492 364 M N 1.003 120.538 119.600 -0.109 0.000 2.465 364 M HA 0.445 4.925 4.480 -0.000 0.000 0.316 364 M C -1.565 174.615 176.300 -0.199 0.000 1.121 364 M CA -0.619 54.597 55.300 -0.140 0.000 0.934 364 M CB 2.606 35.152 32.600 -0.090 0.000 1.692 364 M HN -0.248 nan 8.290 nan 0.000 0.444 365 I N 1.899 122.325 120.570 -0.239 0.000 2.465 365 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 365 I C 0.073 176.077 176.117 -0.189 0.000 1.014 365 I CA -0.417 60.708 61.300 -0.292 0.000 1.093 365 I CB 2.460 40.127 38.000 -0.554 0.000 1.267 365 I HN 0.616 nan 8.210 nan 0.000 0.431 366 T N 5.052 119.526 114.554 -0.134 0.000 2.849 366 T HA 0.596 4.946 4.350 -0.000 0.000 0.276 366 T C 0.058 174.716 174.700 -0.071 0.000 0.971 366 T CA -0.005 62.046 62.100 -0.083 0.000 0.949 366 T CB 0.615 69.450 68.868 -0.054 0.000 1.093 366 T HN 0.683 nan 8.240 nan 0.000 0.545 367 R N 0.000 120.471 120.500 -0.048 0.000 2.786 367 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 367 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 367 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 367 R HN 0.000 nan 8.270 nan 0.000 0.535