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_D 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 GLYTADPRSN PQAELIKDVY GIDDALRAIA DATA SEQUENCE GDSVSGLGTG GMSTKLQAAD 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 0.000 176.314 176.300 0.024 0.000 2.045 3 D CA 0.000 54.009 54.000 0.014 0.000 0.868 3 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 4 S N 0.457 116.131 115.700 -0.044 0.000 2.537 4 S HA 0.590 5.060 4.470 -0.000 0.000 0.275 4 S C -0.457 174.191 174.600 0.080 0.000 1.272 4 S CA -0.206 57.935 58.200 -0.097 0.000 1.050 4 S CB 0.927 64.035 63.200 -0.154 0.000 0.961 4 S HN 0.240 nan 8.310 nan 0.000 0.496 5 Q N 1.762 121.730 119.800 0.281 0.000 2.433 5 Q HA 0.439 4.779 4.340 -0.000 0.000 0.279 5 Q C -1.089 174.996 176.000 0.141 0.000 1.105 5 Q CA -0.853 55.061 55.803 0.185 0.000 0.815 5 Q CB 2.297 31.124 28.738 0.148 0.000 1.403 5 Q HN 0.604 nan 8.270 nan 0.000 0.435 6 T N 1.987 116.581 114.554 0.067 0.000 2.756 6 T HA 0.465 4.815 4.350 -0.000 0.000 0.290 6 T C -1.136 173.576 174.700 0.019 0.000 0.985 6 T CA -0.422 61.702 62.100 0.041 0.000 0.955 6 T CB 0.355 69.236 68.868 0.021 0.000 0.930 6 T HN 0.261 nan 8.240 nan 0.000 0.451 7 L N 5.319 126.549 121.223 0.012 0.000 2.341 7 L HA 0.727 5.067 4.340 -0.000 0.000 0.278 7 L C -0.970 175.892 176.870 -0.013 0.000 1.005 7 L CA -0.622 54.213 54.840 -0.008 0.000 0.818 7 L CB 1.585 43.631 42.059 -0.023 0.000 1.259 7 L HN 0.383 nan 8.230 nan 0.000 0.418 8 V N 5.782 125.683 119.914 -0.022 0.000 2.370 8 V HA 0.464 4.584 4.120 -0.000 0.000 0.279 8 V C -0.260 175.817 176.094 -0.027 0.000 1.029 8 V CA -0.628 61.653 62.300 -0.031 0.000 0.870 8 V CB 1.514 33.315 31.823 -0.037 0.000 0.984 8 V HN 0.552 nan 8.190 nan 0.000 0.451 9 V N 5.405 125.304 119.914 -0.026 0.000 2.370 9 V HA 0.431 4.551 4.120 -0.000 0.000 0.283 9 V C 0.200 176.286 176.094 -0.014 0.000 1.023 9 V CA -0.775 61.519 62.300 -0.010 0.000 0.857 9 V CB 1.659 33.489 31.823 0.013 0.000 0.985 9 V HN 0.753 nan 8.190 nan 0.000 0.443 10 K N 5.470 125.869 120.400 -0.002 0.000 2.240 10 K HA 0.558 4.878 4.320 -0.000 0.000 0.271 10 K C -1.501 175.123 176.600 0.040 0.000 1.018 10 K CA -0.546 55.744 56.287 0.006 0.000 0.874 10 K CB 1.234 33.730 32.500 -0.007 0.000 1.098 10 K HN 0.576 nan 8.250 nan 0.000 0.458 11 L N 3.652 124.918 121.223 0.073 0.000 2.318 11 L HA 0.381 4.721 4.340 -0.000 0.000 0.277 11 L C 0.785 177.720 176.870 0.108 0.000 1.008 11 L CA -0.728 54.181 54.840 0.116 0.000 0.846 11 L CB 1.705 43.891 42.059 0.212 0.000 1.220 11 L HN 0.664 nan 8.230 nan 0.000 0.423 12 G N 0.917 109.764 108.800 0.078 0.000 2.572 12 G HA2 0.271 4.231 3.960 -0.000 0.000 0.261 12 G HA3 0.271 4.231 3.960 -0.000 0.000 0.261 12 G C 0.785 175.729 174.900 0.075 0.000 1.197 12 G CA -0.256 44.885 45.100 0.067 0.000 0.870 12 G HN 0.587 nan 8.290 nan 0.000 0.548 13 T N 0.771 115.364 114.554 0.065 0.000 2.653 13 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 13 T C 2.880 177.612 174.700 0.053 0.000 1.035 13 T CA 2.465 64.601 62.100 0.059 0.000 1.154 13 T CB -0.329 68.569 68.868 0.050 0.000 0.862 13 T HN 0.726 nan 8.240 nan 0.000 0.441 14 S N 0.974 116.705 115.700 0.050 0.000 2.399 14 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 14 S C 2.153 176.791 174.600 0.065 0.000 1.022 14 S CA 1.024 59.253 58.200 0.049 0.000 0.983 14 S CB -0.849 62.378 63.200 0.045 0.000 0.803 14 S HN 0.321 nan 8.310 nan 0.000 0.480 15 V N 2.273 122.231 119.914 0.074 0.000 2.295 15 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 15 V C 2.574 178.731 176.094 0.106 0.000 1.049 15 V CA 1.857 64.214 62.300 0.095 0.000 1.024 15 V CB -0.841 31.033 31.823 0.086 0.000 0.648 15 V HN 0.477 nan 8.190 nan 0.000 0.447 16 L N 0.514 121.783 121.223 0.076 0.000 2.141 16 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 16 L C 2.562 179.427 176.870 -0.008 0.000 1.094 16 L CA 1.972 56.834 54.840 0.037 0.000 0.763 16 L CB -0.861 41.221 42.059 0.038 0.000 0.908 16 L HN 0.592 nan 8.230 nan 0.000 0.437 17 T N -4.154 110.399 114.554 -0.001 0.000 3.065 17 T HA 0.181 4.531 4.350 -0.000 0.000 0.252 17 T C 1.433 176.079 174.700 -0.089 0.000 1.099 17 T CA 0.409 62.485 62.100 -0.041 0.000 1.063 17 T CB 0.346 69.210 68.868 -0.007 0.000 0.948 17 T HN 0.406 nan 8.240 nan 0.000 0.506 18 G N 1.234 110.024 108.800 -0.016 0.000 2.221 18 G HA2 0.135 4.095 3.960 -0.000 0.000 0.265 18 G HA3 0.135 4.095 3.960 -0.000 0.000 0.265 18 G C 1.012 175.923 174.900 0.019 0.000 1.041 18 G CA 0.290 45.407 45.100 0.029 0.000 0.807 18 G HN 1.760 nan 8.290 nan 0.000 0.502 19 G N -1.833 106.982 108.800 0.025 0.000 2.160 19 G HA2 0.106 4.066 3.960 -0.000 0.000 0.251 19 G HA3 0.106 4.066 3.960 -0.000 0.000 0.251 19 G C 0.805 175.707 174.900 0.002 0.000 1.008 19 G CA 1.563 46.675 45.100 0.020 0.000 0.724 19 G HN 2.470 nan 8.290 nan 0.000 0.514 20 S N -1.230 114.463 115.700 -0.011 0.000 2.776 20 S HA 0.769 5.239 4.470 -0.000 0.000 0.306 20 S C 1.173 175.778 174.600 0.008 0.000 1.114 20 S CA 0.013 58.204 58.200 -0.015 0.000 0.973 20 S CB 1.254 64.431 63.200 -0.038 0.000 1.250 20 S HN 0.853 nan 8.310 nan 0.000 0.549 21 R N -0.218 120.295 120.500 0.022 0.000 2.468 21 R HA 0.377 4.717 4.340 -0.000 0.000 0.280 21 R C -0.525 175.864 176.300 0.149 0.000 0.963 21 R CA -0.480 55.671 56.100 0.084 0.000 1.083 21 R CB -0.165 30.178 30.300 0.072 0.000 1.200 21 R HN 0.453 nan 8.270 nan 0.000 0.541 22 R N 0.872 121.418 120.500 0.078 0.000 2.621 22 R HA 0.407 4.747 4.340 -0.000 0.000 0.292 22 R C -0.554 175.744 176.300 -0.004 0.000 0.969 22 R CA -0.798 55.342 56.100 0.067 0.000 0.887 22 R CB 2.197 32.533 30.300 0.060 0.000 1.180 22 R HN -0.042 nan 8.270 nan 0.000 0.450 23 L N 2.274 123.486 121.223 -0.019 0.000 2.525 23 L HA 0.030 4.370 4.340 -0.000 0.000 0.278 23 L C 0.261 177.076 176.870 -0.092 0.000 1.218 23 L CA 0.267 55.070 54.840 -0.062 0.000 0.878 23 L CB 0.232 42.243 42.059 -0.081 0.000 1.127 23 L HN 0.610 nan 8.230 nan 0.000 0.492 24 N N 3.385 122.009 118.700 -0.126 0.000 2.621 24 N HA 0.187 4.927 4.740 -0.000 0.000 0.237 24 N C 0.730 176.164 175.510 -0.126 0.000 0.997 24 N CA -0.386 52.561 53.050 -0.172 0.000 0.918 24 N CB 0.854 39.129 38.487 -0.353 0.000 1.122 24 N HN 0.467 nan 8.380 nan 0.000 0.510 25 R N 1.711 122.145 120.500 -0.110 0.000 2.189 25 R HA -0.018 4.322 4.340 -0.000 0.000 0.223 25 R C 1.591 177.856 176.300 -0.057 0.000 1.092 25 R CA 1.234 57.268 56.100 -0.110 0.000 0.989 25 R CB 0.046 30.285 30.300 -0.102 0.000 0.876 25 R HN 0.511 nan 8.270 nan 0.000 0.457 26 A N 0.912 123.727 122.820 -0.008 0.000 1.873 26 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 26 A C 1.595 179.257 177.584 0.130 0.000 1.186 26 A CA 1.301 53.374 52.037 0.059 0.000 0.616 26 A CB -0.541 18.514 19.000 0.092 0.000 0.823 26 A HN 0.231 nan 8.150 nan 0.000 0.442 27 H N 0.059 119.095 119.070 -0.057 0.000 2.319 27 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 27 H C 1.923 177.205 175.328 -0.075 0.000 1.092 27 H CA 1.751 57.768 56.048 -0.052 0.000 1.302 27 H CB -0.398 29.338 29.762 -0.042 0.000 1.373 27 H HN 0.497 nan 8.280 nan 0.000 0.497 28 I N -0.942 119.631 120.570 0.006 0.000 2.233 28 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 28 I C 2.488 178.517 176.117 -0.147 0.000 1.093 28 I CA 0.725 61.946 61.300 -0.132 0.000 1.380 28 I CB -0.250 37.551 38.000 -0.332 0.000 1.067 28 I HN 0.085 nan 8.210 nan 0.000 0.413 29 V N 1.047 120.892 119.914 -0.115 0.000 2.490 29 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 29 V C 2.543 178.605 176.094 -0.054 0.000 1.061 29 V CA 2.224 64.475 62.300 -0.082 0.000 1.064 29 V CB -0.314 31.494 31.823 -0.024 0.000 0.670 29 V HN 0.456 nan 8.190 nan 0.000 0.461 30 E N 0.323 120.499 120.200 -0.041 0.000 2.085 30 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 30 E C 1.889 178.444 176.600 -0.075 0.000 0.994 30 E CA 1.982 58.354 56.400 -0.046 0.000 0.801 30 E CB -0.511 29.158 29.700 -0.051 0.000 0.743 30 E HN 0.653 nan 8.360 nan 0.000 0.453 31 L N -0.809 120.374 121.223 -0.067 0.000 2.179 31 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 31 L C 2.429 179.249 176.870 -0.083 0.000 1.096 31 L CA 0.415 55.230 54.840 -0.042 0.000 0.779 31 L CB -0.234 41.840 42.059 0.026 0.000 0.922 31 L HN 0.023 nan 8.230 nan 0.000 0.443 32 V N -0.080 119.726 119.914 -0.181 0.000 2.295 32 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 32 V C 2.703 178.494 176.094 -0.505 0.000 1.049 32 V CA 1.820 63.858 62.300 -0.436 0.000 1.024 32 V CB -0.625 30.844 31.823 -0.591 0.000 0.648 32 V HN 0.439 nan 8.190 nan 0.000 0.447 33 R N -0.242 119.947 120.500 -0.518 0.000 2.112 33 R HA -0.275 4.064 4.340 -0.000 0.000 0.242 33 R C 2.444 178.526 176.300 -0.362 0.000 1.137 33 R CA 2.443 58.147 56.100 -0.661 0.000 0.944 33 R CB -0.312 29.836 30.300 -0.254 0.000 0.857 33 R HN 0.629 nan 8.270 nan 0.000 0.435 34 Q N -0.778 118.911 119.800 -0.186 0.000 2.124 34 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 34 Q C 2.414 178.384 176.000 -0.050 0.000 0.977 34 Q CA 1.673 57.421 55.803 -0.091 0.000 0.850 34 Q CB -0.094 28.611 28.738 -0.055 0.000 0.901 34 Q HN 0.485 nan 8.270 nan 0.000 0.429 35 C N 0.219 119.502 119.300 -0.028 0.000 2.446 35 C HA -0.062 4.398 4.460 -0.000 0.000 0.277 35 C C 2.905 177.977 174.990 0.136 0.000 1.275 35 C CA 0.639 59.713 59.018 0.094 0.000 1.727 35 C CB -1.138 26.742 27.740 0.233 0.000 2.010 35 C HN 0.627 nan 8.230 nan 0.000 0.486 36 A N -0.104 122.738 122.820 0.037 0.000 1.908 36 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 36 A C 2.112 179.750 177.584 0.090 0.000 1.181 36 A CA 2.102 54.175 52.037 0.059 0.000 0.627 36 A CB -0.798 18.067 19.000 -0.225 0.000 0.818 36 A HN 0.736 nan 8.150 nan 0.000 0.445 37 Q N -0.523 119.281 119.800 0.007 0.000 2.061 37 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 37 Q C 2.027 178.088 176.000 0.102 0.000 0.984 37 Q CA 1.845 57.676 55.803 0.046 0.000 0.846 37 Q CB -0.269 28.474 28.738 0.008 0.000 0.902 37 Q HN 0.714 nan 8.270 nan 0.000 0.421 38 L N -0.459 120.831 121.223 0.111 0.000 2.083 38 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 38 L C 2.725 179.732 176.870 0.229 0.000 1.083 38 L CA 1.256 56.203 54.840 0.178 0.000 0.752 38 L CB -0.732 41.382 42.059 0.091 0.000 0.899 38 L HN 0.446 nan 8.230 nan 0.000 0.433 39 H N 0.439 119.572 119.070 0.105 0.000 2.389 39 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 39 H C 2.083 177.444 175.328 0.054 0.000 1.081 39 H CA 1.430 57.522 56.048 0.074 0.000 1.345 39 H CB 0.418 30.217 29.762 0.062 0.000 1.393 39 H HN 0.325 nan 8.280 nan 0.000 0.520 40 A N 0.795 123.705 122.820 0.150 0.000 1.969 40 A HA 0.046 4.366 4.320 -0.000 0.000 0.218 40 A C 2.451 180.035 177.584 0.000 0.000 1.169 40 A CA 1.211 53.295 52.037 0.080 0.000 0.635 40 A CB -0.647 18.422 19.000 0.115 0.000 0.810 40 A HN 0.491 nan 8.150 nan 0.000 0.445 41 A N -1.865 120.969 122.820 0.022 0.000 2.238 41 A HA 0.422 4.742 4.320 -0.000 0.000 0.208 41 A C 1.668 179.136 177.584 -0.194 0.000 1.177 41 A CA 1.160 53.186 52.037 -0.018 0.000 0.804 41 A CB -0.827 18.240 19.000 0.112 0.000 0.823 41 A HN 1.818 nan 8.150 nan 0.000 0.482 42 G N -1.368 107.301 108.800 -0.218 0.000 2.159 42 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.227 42 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.227 42 G C 0.040 174.739 174.900 -0.335 0.000 0.986 42 G CA 0.125 45.048 45.100 -0.295 0.000 0.651 42 G HN 0.658 nan 8.290 nan 0.000 0.523 43 H N 0.339 119.362 119.070 -0.079 0.000 2.505 43 H HA 0.473 5.029 4.556 -0.000 0.000 0.351 43 H C 0.656 175.958 175.328 -0.042 0.000 1.151 43 H CA -0.011 56.011 56.048 -0.043 0.000 1.339 43 H CB 0.716 30.471 29.762 -0.012 0.000 1.483 43 H HN 0.273 nan 8.280 nan 0.000 0.558 44 R N 2.153 122.715 120.500 0.103 0.000 2.229 44 R HA 0.343 4.683 4.340 -0.000 0.000 0.332 44 R C -0.357 175.983 176.300 0.066 0.000 0.989 44 R CA -0.623 55.512 56.100 0.058 0.000 0.842 44 R CB 0.954 31.267 30.300 0.021 0.000 1.119 44 R HN 0.335 nan 8.270 nan 0.000 0.456 45 I N 3.612 124.227 120.570 0.075 0.000 2.412 45 I HA 0.372 4.542 4.170 -0.000 0.000 0.296 45 I C 0.028 176.128 176.117 -0.029 0.000 0.987 45 I CA -1.001 60.322 61.300 0.037 0.000 1.180 45 I CB 1.772 39.817 38.000 0.074 0.000 1.340 45 I HN 0.279 nan 8.210 nan 0.000 0.455 46 V N 6.203 126.090 119.914 -0.046 0.000 2.540 46 V HA 0.480 4.600 4.120 -0.000 0.000 0.302 46 V C -0.044 175.984 176.094 -0.109 0.000 1.035 46 V CA -0.665 61.582 62.300 -0.090 0.000 0.873 46 V CB 2.598 34.377 31.823 -0.073 0.000 0.992 46 V HN 0.369 nan 8.190 nan 0.000 0.428 47 I N 4.697 125.156 120.570 -0.186 0.000 2.359 47 I HA 0.459 4.629 4.170 -0.000 0.000 0.294 47 I C -0.185 175.796 176.117 -0.227 0.000 0.987 47 I CA -0.563 60.586 61.300 -0.252 0.000 1.225 47 I CB 1.854 39.543 38.000 -0.518 0.000 1.366 47 I HN 0.267 nan 8.210 nan 0.000 0.466 48 V N 5.196 125.018 119.914 -0.153 0.000 2.350 48 V HA 0.303 4.423 4.120 -0.000 0.000 0.285 48 V C 0.250 176.305 176.094 -0.066 0.000 1.014 48 V CA -0.477 61.760 62.300 -0.106 0.000 0.831 48 V CB 1.664 33.451 31.823 -0.060 0.000 1.000 48 V HN 0.845 nan 8.190 nan 0.000 0.433 49 T N 3.788 118.305 114.554 -0.062 0.000 2.867 49 T HA 0.593 4.943 4.350 -0.000 0.000 0.282 49 T C 0.316 175.082 174.700 0.110 0.000 1.000 49 T CA -0.075 62.079 62.100 0.090 0.000 1.042 49 T CB 1.392 70.390 68.868 0.217 0.000 0.973 49 T HN 0.669 nan 8.240 nan 0.000 0.465 50 S N 1.789 117.574 115.700 0.141 0.000 2.561 50 S HA 0.742 5.212 4.470 -0.000 0.000 0.282 50 S C 1.324 176.000 174.600 0.127 0.000 1.123 50 S CA 0.018 58.282 58.200 0.106 0.000 1.011 50 S CB 0.624 63.872 63.200 0.079 0.000 1.244 50 S HN 1.477 nan 8.310 nan 0.000 0.503 51 G N -0.087 108.765 108.800 0.088 0.000 2.157 51 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 51 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 51 G C 0.823 175.757 174.900 0.057 0.000 0.979 51 G CA 0.652 45.795 45.100 0.071 0.000 0.650 51 G HN 0.887 nan 8.290 nan 0.000 0.529 52 A N 0.076 122.933 122.820 0.062 0.000 1.873 52 A HA 0.301 4.621 4.320 -0.000 0.000 0.215 52 A C 2.336 179.936 177.584 0.027 0.000 1.186 52 A CA 1.831 53.896 52.037 0.047 0.000 0.616 52 A CB -0.320 18.710 19.000 0.050 0.000 0.823 52 A HN 0.746 nan 8.150 nan 0.000 0.442 53 I N -0.278 120.309 120.570 0.029 0.000 2.252 53 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 53 I C 2.954 179.079 176.117 0.015 0.000 1.102 53 I CA 0.982 62.294 61.300 0.021 0.000 1.385 53 I CB -0.256 37.760 38.000 0.026 0.000 1.064 53 I HN 0.358 nan 8.210 nan 0.000 0.414 54 A N 0.684 123.519 122.820 0.024 0.000 1.902 54 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 54 A C 2.535 180.117 177.584 -0.003 0.000 1.181 54 A CA 1.798 53.851 52.037 0.026 0.000 0.623 54 A CB -0.823 18.201 19.000 0.041 0.000 0.818 54 A HN 0.430 nan 8.150 nan 0.000 0.443 55 A N -0.437 122.379 122.820 -0.006 0.000 1.940 55 A HA 0.092 4.412 4.320 -0.000 0.000 0.219 55 A C 2.395 179.958 177.584 -0.034 0.000 1.176 55 A CA 1.998 54.019 52.037 -0.027 0.000 0.631 55 A CB -1.360 17.623 19.000 -0.028 0.000 0.814 55 A HN 0.713 nan 8.150 nan 0.000 0.446 56 G N -0.276 108.509 108.800 -0.024 0.000 2.421 56 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 56 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 56 G C 1.743 176.595 174.900 -0.079 0.000 1.171 56 G CA 0.867 45.957 45.100 -0.016 0.000 0.775 56 G HN 0.605 nan 8.290 nan 0.000 0.543 57 R N 0.369 120.788 120.500 -0.135 0.000 2.080 57 R HA -0.062 4.278 4.340 -0.000 0.000 0.236 57 R C 2.411 178.276 176.300 -0.724 0.000 1.137 57 R CA 1.366 57.285 56.100 -0.302 0.000 0.943 57 R CB -0.661 29.534 30.300 -0.175 0.000 0.846 57 R HN 0.489 nan 8.270 nan 0.000 0.431 58 E N 0.348 120.158 120.200 -0.650 0.000 2.065 58 E HA -0.300 4.050 4.350 -0.000 0.000 0.201 58 E C 2.010 178.436 176.600 -0.291 0.000 1.016 58 E CA 1.740 57.795 56.400 -0.575 0.000 0.818 58 E CB -0.093 29.528 29.700 -0.132 0.000 0.749 58 E HN 0.365 nan 8.360 nan 0.000 0.453 59 H N -0.084 118.843 119.070 -0.238 0.000 2.389 59 H HA 0.030 4.586 4.556 -0.000 0.000 0.299 59 H C 1.749 176.996 175.328 -0.135 0.000 1.081 59 H CA 1.313 57.276 56.048 -0.141 0.000 1.345 59 H CB 0.002 29.708 29.762 -0.093 0.000 1.393 59 H HN 0.140 nan 8.280 nan 0.000 0.520 60 L N -0.852 120.265 121.223 -0.176 0.000 2.591 60 L HA 0.178 4.517 4.340 -0.000 0.000 0.228 60 L C 1.100 177.870 176.870 -0.166 0.000 1.133 60 L CA 0.507 55.240 54.840 -0.180 0.000 0.880 60 L CB -0.001 41.996 42.059 -0.103 0.000 1.033 60 L HN 0.587 nan 8.230 nan 0.000 0.450 61 G N -0.614 108.052 108.800 -0.223 0.000 2.182 61 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.248 61 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.248 61 G C 0.025 174.960 174.900 0.059 0.000 1.042 61 G CA -0.213 44.844 45.100 -0.072 0.000 0.775 61 G HN 0.394 nan 8.290 nan 0.000 0.501 62 Y N -2.632 117.665 120.300 -0.005 0.000 2.987 62 Y HA -0.185 4.365 4.550 -0.000 0.000 0.177 62 Y C -0.639 175.259 175.900 -0.003 0.000 1.560 62 Y CA 0.195 58.295 58.100 -0.001 0.000 0.893 62 Y CB -1.970 36.488 38.460 -0.002 0.000 1.372 62 Y HN 0.528 nan 8.280 nan 0.000 0.397 63 P HA 0.139 nan 4.420 nan 0.000 0.274 63 P C -0.224 177.106 177.300 0.049 0.000 1.246 63 P CA -0.441 62.684 63.100 0.041 0.000 0.795 63 P CB 1.083 32.787 31.700 0.006 0.000 1.006 64 E N 1.135 121.357 120.200 0.037 0.000 2.130 64 E HA 0.420 4.770 4.350 -0.000 0.000 0.284 64 E C -1.045 175.569 176.600 0.022 0.000 1.018 64 E CA -0.419 56.000 56.400 0.031 0.000 0.817 64 E CB 0.010 29.725 29.700 0.025 0.000 1.078 64 E HN 0.319 nan 8.360 nan 0.000 0.396 65 L N 5.374 126.610 121.223 0.022 0.000 2.388 65 L HA 0.552 4.892 4.340 -0.000 0.000 0.264 65 L C -2.048 174.833 176.870 0.017 0.000 0.998 65 L CA -2.408 52.442 54.840 0.017 0.000 0.817 65 L CB 1.800 43.869 42.059 0.016 0.000 1.338 65 L HN 0.597 nan 8.230 nan 0.000 0.414 66 P HA 0.059 nan 4.420 nan 0.000 0.267 66 P C -0.545 176.764 177.300 0.015 0.000 1.200 66 P CA -0.381 62.727 63.100 0.014 0.000 0.772 66 P CB 0.794 32.501 31.700 0.012 0.000 0.855 67 A N 2.274 125.103 122.820 0.015 0.000 3.026 67 A HA 0.407 4.727 4.320 -0.000 0.000 0.272 67 A C 0.843 178.436 177.584 0.015 0.000 1.782 67 A CA -0.045 52.002 52.037 0.016 0.000 1.451 67 A CB -1.288 17.722 19.000 0.016 0.000 1.081 67 A HN 0.655 nan 8.150 nan 0.000 0.611 68 T N -2.818 111.745 114.554 0.015 0.000 2.888 68 T HA 0.566 4.916 4.350 -0.000 0.000 0.288 68 T C 0.877 175.586 174.700 0.015 0.000 1.063 68 T CA -0.585 61.524 62.100 0.014 0.000 1.010 68 T CB 0.627 69.503 68.868 0.013 0.000 1.214 68 T HN 0.026 nan 8.240 nan 0.000 0.533 69 I N 0.993 121.572 120.570 0.015 0.000 2.315 69 I HA 0.043 4.213 4.170 -0.000 0.000 0.248 69 I C 2.880 179.007 176.117 0.016 0.000 1.117 69 I CA 1.668 62.978 61.300 0.016 0.000 1.404 69 I CB -0.843 37.167 38.000 0.016 0.000 1.071 69 I HN 0.866 nan 8.210 nan 0.000 0.419 70 A N -0.463 122.366 122.820 0.015 0.000 2.014 70 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 70 A C 2.466 180.058 177.584 0.014 0.000 1.163 70 A CA 1.668 53.713 52.037 0.014 0.000 0.652 70 A CB -0.642 18.366 19.000 0.013 0.000 0.808 70 A HN 0.371 nan 8.150 nan 0.000 0.449 71 S N -0.259 115.449 115.700 0.014 0.000 2.387 71 S HA -0.092 4.378 4.470 -0.000 0.000 0.226 71 S C 1.924 176.533 174.600 0.015 0.000 1.026 71 S CA 1.264 59.473 58.200 0.014 0.000 0.972 71 S CB -0.150 63.059 63.200 0.015 0.000 0.814 71 S HN 0.600 nan 8.310 nan 0.000 0.477 72 K N 1.028 121.438 120.400 0.017 0.000 2.097 72 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 72 K C 2.278 178.889 176.600 0.017 0.000 1.049 72 K CA 1.033 57.331 56.287 0.018 0.000 0.933 72 K CB -0.127 32.385 32.500 0.020 0.000 0.717 72 K HN 0.449 nan 8.250 nan 0.000 0.442 73 Q N 0.435 120.245 119.800 0.017 0.000 2.187 73 Q HA -0.105 4.234 4.340 -0.000 0.000 0.199 73 Q C 2.225 178.234 176.000 0.015 0.000 0.957 73 Q CA 0.806 56.618 55.803 0.016 0.000 0.857 73 Q CB -0.110 28.637 28.738 0.016 0.000 0.929 73 Q HN 0.250 nan 8.270 nan 0.000 0.453 74 L N -0.849 120.382 121.223 0.014 0.000 2.027 74 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 74 L C 1.935 178.814 176.870 0.013 0.000 1.074 74 L CA 1.642 56.490 54.840 0.013 0.000 0.745 74 L CB -0.870 41.196 42.059 0.011 0.000 0.898 74 L HN 0.064 nan 8.230 nan 0.000 0.433 75 L N 0.320 121.549 121.223 0.011 0.000 2.079 75 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 75 L C 2.863 179.740 176.870 0.012 0.000 1.081 75 L CA 1.304 56.149 54.840 0.008 0.000 0.752 75 L CB -0.993 41.069 42.059 0.005 0.000 0.896 75 L HN 0.521 nan 8.230 nan 0.000 0.433 76 A N -0.244 122.585 122.820 0.015 0.000 1.929 76 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 76 A C 2.542 180.136 177.584 0.018 0.000 1.176 76 A CA 1.445 53.493 52.037 0.018 0.000 0.628 76 A CB -0.582 18.430 19.000 0.021 0.000 0.816 76 A HN 0.381 nan 8.150 nan 0.000 0.444 77 A N -0.426 122.404 122.820 0.017 0.000 1.858 77 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 77 A C 2.234 179.827 177.584 0.015 0.000 1.190 77 A CA 1.877 53.924 52.037 0.016 0.000 0.617 77 A CB -1.034 17.976 19.000 0.016 0.000 0.827 77 A HN 0.380 nan 8.150 nan 0.000 0.443 78 V N -0.182 119.744 119.914 0.020 0.000 2.343 78 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 78 V C 2.751 178.844 176.094 -0.002 0.000 1.051 78 V CA 2.050 64.368 62.300 0.030 0.000 1.036 78 V CB -1.297 30.563 31.823 0.061 0.000 0.654 78 V HN 0.629 nan 8.190 nan 0.000 0.451 79 G N -1.204 107.595 108.800 -0.001 0.000 2.464 79 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 79 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 79 G C 1.499 176.393 174.900 -0.010 0.000 1.138 79 G CA 0.793 45.882 45.100 -0.018 0.000 0.793 79 G HN 0.504 nan 8.290 nan 0.000 0.539 80 Q N 0.979 120.784 119.800 0.009 0.000 2.123 80 Q HA -0.010 4.330 4.340 -0.000 0.000 0.199 80 Q C 2.602 178.615 176.000 0.023 0.000 0.966 80 Q CA 1.759 57.580 55.803 0.030 0.000 0.845 80 Q CB -0.528 28.229 28.738 0.032 0.000 0.907 80 Q HN 0.334 nan 8.270 nan 0.000 0.439 81 S N -0.234 115.464 115.700 -0.003 0.000 2.359 81 S HA -0.218 4.252 4.470 -0.000 0.000 0.223 81 S C 1.969 176.542 174.600 -0.046 0.000 1.039 81 S CA 1.261 59.451 58.200 -0.017 0.000 1.042 81 S CB -0.212 62.972 63.200 -0.027 0.000 0.915 81 S HN 0.425 nan 8.310 nan 0.000 0.439 82 R N 0.526 120.961 120.500 -0.110 0.000 2.080 82 R HA -0.039 4.301 4.340 -0.000 0.000 0.236 82 R C 2.471 178.731 176.300 -0.066 0.000 1.137 82 R CA 1.493 57.498 56.100 -0.157 0.000 0.943 82 R CB -1.269 28.881 30.300 -0.251 0.000 0.846 82 R HN 0.464 nan 8.270 nan 0.000 0.431 83 L N 0.341 121.558 121.223 -0.010 0.000 1.990 83 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 83 L C 2.529 179.511 176.870 0.187 0.000 1.072 83 L CA 1.209 56.090 54.840 0.069 0.000 0.755 83 L CB -0.345 41.811 42.059 0.162 0.000 0.889 83 L HN 0.135 nan 8.230 nan 0.000 0.432 84 I N -0.659 120.024 120.570 0.188 0.000 2.394 84 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 84 I C 2.514 178.737 176.117 0.178 0.000 1.136 84 I CA 1.332 62.770 61.300 0.229 0.000 1.425 84 I CB -0.346 37.732 38.000 0.130 0.000 1.079 84 I HN 0.289 nan 8.210 nan 0.000 0.425 85 Q N 0.013 119.864 119.800 0.085 0.000 1.985 85 Q HA -0.271 4.069 4.340 -0.000 0.000 0.207 85 Q C 2.393 178.423 176.000 0.049 0.000 0.996 85 Q CA 2.322 58.154 55.803 0.048 0.000 0.851 85 Q CB -0.647 28.084 28.738 -0.012 0.000 0.921 85 Q HN 0.530 nan 8.270 nan 0.000 0.418 86 L N -0.577 120.637 121.223 -0.016 0.000 1.990 86 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 86 L C 2.200 179.022 176.870 -0.080 0.000 1.072 86 L CA 1.795 56.566 54.840 -0.116 0.000 0.755 86 L CB -0.430 41.470 42.059 -0.265 0.000 0.889 86 L HN 0.410 nan 8.230 nan 0.000 0.432 87 W N 0.018 121.353 121.300 0.058 0.000 2.333 87 W HA -0.256 4.404 4.660 -0.000 0.000 0.316 87 W C 2.743 179.383 176.519 0.201 0.000 1.215 87 W CA 1.116 58.541 57.345 0.134 0.000 1.278 87 W CB -0.335 29.228 29.460 0.171 0.000 1.154 87 W HN 0.223 nan 8.180 nan 0.000 0.486 88 E N 0.735 121.166 120.200 0.385 0.000 2.049 88 E HA -0.275 4.075 4.350 -0.000 0.000 0.198 88 E C 1.898 178.626 176.600 0.214 0.000 1.007 88 E CA 1.937 58.502 56.400 0.274 0.000 0.809 88 E CB -0.448 29.358 29.700 0.178 0.000 0.749 88 E HN 0.460 nan 8.360 nan 0.000 0.450 89 Q N -0.130 119.750 119.800 0.134 0.000 2.124 89 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 89 Q C 2.526 178.567 176.000 0.068 0.000 0.977 89 Q CA 1.166 57.013 55.803 0.074 0.000 0.850 89 Q CB -0.007 28.747 28.738 0.025 0.000 0.901 89 Q HN 0.321 nan 8.270 nan 0.000 0.429 90 L N -0.890 120.370 121.223 0.062 0.000 2.072 90 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 90 L C 2.040 178.971 176.870 0.101 0.000 1.079 90 L CA 0.941 55.791 54.840 0.018 0.000 0.752 90 L CB -0.329 41.669 42.059 -0.103 0.000 0.906 90 L HN 0.219 nan 8.230 nan 0.000 0.436 91 F N 0.397 120.455 119.950 0.180 0.000 2.333 91 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 91 F C 2.914 178.777 175.800 0.105 0.000 1.083 91 F CA 1.352 59.456 58.000 0.173 0.000 1.395 91 F CB -0.132 38.934 39.000 0.109 0.000 1.056 91 F HN 0.179 nan 8.300 nan 0.000 0.529 92 S N 0.273 116.099 115.700 0.210 0.000 2.406 92 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 92 S C 1.934 176.537 174.600 0.005 0.000 1.020 92 S CA 0.853 59.095 58.200 0.070 0.000 0.965 92 S CB -0.872 62.357 63.200 0.048 0.000 0.798 92 S HN 0.423 nan 8.310 nan 0.000 0.488 93 I N 0.084 120.631 120.570 -0.038 0.000 2.248 93 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 93 I C 1.387 177.256 176.117 -0.413 0.000 1.107 93 I CA 1.561 62.706 61.300 -0.258 0.000 1.373 93 I CB -0.356 37.403 38.000 -0.401 0.000 1.055 93 I HN 0.355 nan 8.210 nan 0.000 0.418 94 Y N 0.345 120.657 120.300 0.021 0.000 2.493 94 Y HA 0.334 4.884 4.550 -0.000 0.000 0.275 94 Y C 1.612 177.526 175.900 0.022 0.000 1.183 94 Y CA 0.164 58.286 58.100 0.036 0.000 1.258 94 Y CB 0.060 38.561 38.460 0.068 0.000 1.108 94 Y HN 0.206 nan 8.280 nan 0.000 0.521 95 G N 1.291 110.126 108.800 0.057 0.000 2.221 95 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.265 95 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.265 95 G C -0.139 174.686 174.900 -0.126 0.000 1.041 95 G CA 0.173 45.251 45.100 -0.037 0.000 0.807 95 G HN 0.393 nan 8.290 nan 0.000 0.502 96 I N 0.766 121.280 120.570 -0.093 0.000 2.441 96 I HA 0.402 4.572 4.170 -0.000 0.000 0.295 96 I C 0.361 176.306 176.117 -0.286 0.000 0.994 96 I CA -1.160 60.005 61.300 -0.226 0.000 1.144 96 I CB 1.264 39.147 38.000 -0.196 0.000 1.314 96 I HN 0.033 nan 8.210 nan 0.000 0.445 97 H N 4.610 123.612 119.070 -0.113 0.000 2.481 97 H HA 0.507 5.063 4.556 -0.000 0.000 0.339 97 H C -0.502 174.714 175.328 -0.186 0.000 1.131 97 H CA -0.468 55.528 56.048 -0.088 0.000 1.301 97 H CB 2.168 31.899 29.762 -0.051 0.000 1.476 97 H HN 0.375 nan 8.280 nan 0.000 0.529 98 V N 0.049 119.974 119.914 0.019 0.000 2.680 98 V HA 0.872 4.992 4.120 -0.000 0.000 0.309 98 V C 0.211 176.287 176.094 -0.030 0.000 1.052 98 V CA -0.819 61.433 62.300 -0.080 0.000 0.908 98 V CB 1.721 33.522 31.823 -0.036 0.000 1.001 98 V HN 0.832 nan 8.190 nan 0.000 0.431 99 G N 2.893 111.651 108.800 -0.070 0.000 2.461 99 G HA2 0.555 4.515 3.960 -0.000 0.000 0.323 99 G HA3 0.555 4.515 3.960 -0.000 0.000 0.323 99 G C -1.125 173.738 174.900 -0.062 0.000 1.229 99 G CA -0.691 44.377 45.100 -0.053 0.000 0.941 99 G HN 0.993 nan 8.290 nan 0.000 0.477 100 Q N 1.621 121.398 119.800 -0.039 0.000 2.257 100 Q HA 0.598 4.938 4.340 -0.000 0.000 0.255 100 Q C -0.803 175.173 176.000 -0.041 0.000 0.920 100 Q CA -0.355 55.426 55.803 -0.037 0.000 0.927 100 Q CB 1.050 29.783 28.738 -0.008 0.000 1.229 100 Q HN 0.483 nan 8.270 nan 0.000 0.433 101 M N 5.235 124.805 119.600 -0.050 0.000 2.151 101 M HA 0.389 4.869 4.480 -0.000 0.000 0.290 101 M C -1.393 174.887 176.300 -0.035 0.000 0.965 101 M CA -0.420 54.852 55.300 -0.045 0.000 0.930 101 M CB 1.649 34.213 32.600 -0.060 0.000 1.560 101 M HN 0.470 nan 8.290 nan 0.000 0.438 102 L N 5.905 127.115 121.223 -0.021 0.000 2.287 102 L HA 0.727 5.066 4.340 -0.000 0.000 0.287 102 L C -1.024 175.842 176.870 -0.007 0.000 1.022 102 L CA -0.944 53.890 54.840 -0.010 0.000 0.814 102 L CB 1.038 43.096 42.059 -0.001 0.000 1.217 102 L HN 0.575 nan 8.230 nan 0.000 0.420 103 L N 1.359 122.581 121.223 -0.002 0.000 2.403 103 L HA 0.952 5.292 4.340 -0.000 0.000 0.253 103 L C -0.097 176.785 176.870 0.020 0.000 1.045 103 L CA -0.495 54.349 54.840 0.007 0.000 0.845 103 L CB 1.810 43.870 42.059 0.002 0.000 1.447 103 L HN 0.533 nan 8.230 nan 0.000 0.411 104 T N -3.987 110.586 114.554 0.032 0.000 2.804 104 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 104 T C 0.656 175.395 174.700 0.064 0.000 1.099 104 T CA -0.838 61.288 62.100 0.043 0.000 1.011 104 T CB 1.664 70.555 68.868 0.038 0.000 1.291 104 T HN 0.632 nan 8.240 nan 0.000 0.523 105 R N -0.081 120.463 120.500 0.073 0.000 2.152 105 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 105 R C 2.602 178.966 176.300 0.108 0.000 1.117 105 R CA 1.251 57.411 56.100 0.101 0.000 0.981 105 R CB -0.888 29.468 30.300 0.093 0.000 0.870 105 R HN 0.777 nan 8.270 nan 0.000 0.451 106 A N 1.712 124.580 122.820 0.081 0.000 1.948 106 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 106 A C 1.454 179.087 177.584 0.082 0.000 1.177 106 A CA 1.702 53.783 52.037 0.075 0.000 0.636 106 A CB -0.333 18.699 19.000 0.053 0.000 0.815 106 A HN 0.246 nan 8.150 nan 0.000 0.449 107 D N -1.036 119.410 120.400 0.077 0.000 2.392 107 D HA -0.007 4.633 4.640 -0.000 0.000 0.228 107 D C 0.871 177.246 176.300 0.125 0.000 1.003 107 D CA 0.857 54.900 54.000 0.072 0.000 0.917 107 D CB -0.010 40.816 40.800 0.043 0.000 0.890 107 D HN 0.518 nan 8.370 nan 0.000 0.532 108 M N 0.067 119.782 119.600 0.191 0.000 2.625 108 M HA 0.067 4.547 4.480 -0.000 0.000 0.396 108 M C 1.273 177.786 176.300 0.355 0.000 1.174 108 M CA -0.100 55.404 55.300 0.340 0.000 0.898 108 M CB 0.952 33.801 32.600 0.414 0.000 1.450 108 M HN -0.096 nan 8.290 nan 0.000 0.522 109 E N -0.346 119.996 120.200 0.237 0.000 2.230 109 E HA 0.024 4.374 4.350 -0.000 0.000 0.192 109 E C -0.226 176.518 176.600 0.241 0.000 0.987 109 E CA 0.552 57.096 56.400 0.239 0.000 0.841 109 E CB 0.313 30.096 29.700 0.138 0.000 0.783 109 E HN 0.288 nan 8.360 nan 0.000 0.481 110 D N 0.546 120.985 120.400 0.066 0.000 2.326 110 D HA 0.137 4.777 4.640 -0.000 0.000 0.251 110 D C 0.587 176.552 176.300 -0.558 0.000 1.023 110 D CA -0.535 53.354 54.000 -0.185 0.000 0.966 110 D CB 1.688 42.411 40.800 -0.129 0.000 1.156 110 D HN -0.089 nan 8.370 nan 0.000 0.494 111 R N 0.743 120.635 120.500 -1.014 0.000 2.091 111 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 111 R C 1.448 177.543 176.300 -0.341 0.000 1.136 111 R CA 1.773 57.291 56.100 -0.970 0.000 0.959 111 R CB -0.016 29.777 30.300 -0.845 0.000 0.856 111 R HN 0.384 nan 8.270 nan 0.000 0.437 112 E N -0.271 119.787 120.200 -0.237 0.000 2.038 112 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 112 E C 2.102 178.668 176.600 -0.058 0.000 1.000 112 E CA 1.789 58.120 56.400 -0.116 0.000 0.803 112 E CB -0.098 29.546 29.700 -0.094 0.000 0.750 112 E HN 0.290 nan 8.360 nan 0.000 0.448 113 R N -0.734 119.744 120.500 -0.037 0.000 2.148 113 R HA -0.027 4.313 4.340 -0.000 0.000 0.223 113 R C 2.171 178.496 176.300 0.041 0.000 1.088 113 R CA 0.858 56.960 56.100 0.003 0.000 0.985 113 R CB -0.262 30.051 30.300 0.023 0.000 0.880 113 R HN 0.188 nan 8.270 nan 0.000 0.451 114 F N 1.373 121.276 119.950 -0.077 0.000 2.113 114 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 114 F C 1.804 177.582 175.800 -0.037 0.000 1.103 114 F CA 1.309 59.296 58.000 -0.023 0.000 1.248 114 F CB -0.075 38.929 39.000 0.008 0.000 0.999 114 F HN -0.133 nan 8.300 nan 0.000 0.475 115 L N 0.419 121.693 121.223 0.084 0.000 2.131 115 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 115 L C 2.451 179.269 176.870 -0.088 0.000 1.092 115 L CA 1.407 56.242 54.840 -0.009 0.000 0.759 115 L CB -0.964 41.105 42.059 0.017 0.000 0.903 115 L HN 0.372 nan 8.230 nan 0.000 0.435 116 N N 0.665 119.320 118.700 -0.076 0.000 2.058 116 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 116 N C 1.915 177.361 175.510 -0.106 0.000 1.037 116 N CA 1.569 54.574 53.050 -0.075 0.000 0.848 116 N CB 0.108 38.564 38.487 -0.052 0.000 1.021 116 N HN 0.297 nan 8.380 nan 0.000 0.422 117 A N 1.857 124.592 122.820 -0.141 0.000 1.940 117 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 117 A C 2.323 179.783 177.584 -0.206 0.000 1.176 117 A CA 1.239 53.177 52.037 -0.166 0.000 0.631 117 A CB -0.717 18.171 19.000 -0.186 0.000 0.814 117 A HN 0.406 nan 8.150 nan 0.000 0.446 118 R N -0.341 119.983 120.500 -0.294 0.000 2.070 118 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 118 R C 1.541 177.761 176.300 -0.134 0.000 1.138 118 R CA 1.964 57.914 56.100 -0.249 0.000 0.936 118 R CB -0.466 29.664 30.300 -0.283 0.000 0.839 118 R HN 0.453 nan 8.270 nan 0.000 0.429 119 D N -0.408 119.929 120.400 -0.105 0.000 2.158 119 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 119 D C 1.770 178.032 176.300 -0.064 0.000 0.995 119 D CA 1.680 55.639 54.000 -0.067 0.000 0.846 119 D CB -0.436 40.332 40.800 -0.054 0.000 0.941 119 D HN 0.291 nan 8.370 nan 0.000 0.456 120 T N 1.006 115.517 114.554 -0.073 0.000 2.737 120 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 120 T C 1.818 176.479 174.700 -0.066 0.000 1.038 120 T CA 0.417 62.479 62.100 -0.064 0.000 1.144 120 T CB -0.299 68.529 68.868 -0.066 0.000 0.866 120 T HN 0.026 nan 8.240 nan 0.000 0.434 121 L N 1.819 122.994 121.223 -0.080 0.000 2.012 121 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 121 L C 2.356 179.190 176.870 -0.061 0.000 1.073 121 L CA 1.755 56.549 54.840 -0.078 0.000 0.748 121 L CB -0.682 41.321 42.059 -0.094 0.000 0.891 121 L HN 0.032 nan 8.230 nan 0.000 0.431 122 R N 0.030 120.495 120.500 -0.058 0.000 2.091 122 R HA -0.069 4.271 4.340 -0.000 0.000 0.238 122 R C 2.171 178.450 176.300 -0.035 0.000 1.136 122 R CA 1.422 57.497 56.100 -0.041 0.000 0.959 122 R CB -1.359 28.919 30.300 -0.036 0.000 0.856 122 R HN 0.539 nan 8.270 nan 0.000 0.437 123 A N 1.164 123.961 122.820 -0.039 0.000 1.930 123 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 123 A C 2.416 179.982 177.584 -0.031 0.000 1.175 123 A CA 0.838 52.855 52.037 -0.033 0.000 0.627 123 A CB -0.451 18.528 19.000 -0.035 0.000 0.815 123 A HN 0.160 nan 8.150 nan 0.000 0.443 124 L N -0.613 120.587 121.223 -0.037 0.000 2.017 124 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 124 L C 2.578 179.435 176.870 -0.021 0.000 1.073 124 L CA 1.243 56.062 54.840 -0.035 0.000 0.745 124 L CB -0.564 41.464 42.059 -0.052 0.000 0.894 124 L HN 0.371 nan 8.230 nan 0.000 0.432 125 L N -0.610 120.599 121.223 -0.024 0.000 2.046 125 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 125 L C 2.178 179.044 176.870 -0.007 0.000 1.077 125 L CA 1.010 55.844 54.840 -0.011 0.000 0.747 125 L CB -0.673 41.376 42.059 -0.018 0.000 0.896 125 L HN 0.291 nan 8.230 nan 0.000 0.432 126 D N 0.029 120.420 120.400 -0.015 0.000 2.263 126 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 126 D C 1.263 177.558 176.300 -0.008 0.000 0.971 126 D CA 1.022 55.012 54.000 -0.016 0.000 0.867 126 D CB -0.205 40.584 40.800 -0.018 0.000 0.929 126 D HN 0.401 nan 8.370 nan 0.000 0.492 127 N N 0.441 119.141 118.700 0.000 0.000 2.279 127 N HA 0.048 4.788 4.740 -0.000 0.000 0.226 127 N C -0.427 175.113 175.510 0.050 0.000 1.126 127 N CA -0.079 52.979 53.050 0.013 0.000 0.846 127 N CB 0.272 38.759 38.487 0.000 0.000 1.050 127 N HN 0.208 nan 8.380 nan 0.000 0.502 128 N N -0.357 118.382 118.700 0.065 0.000 2.708 128 N HA -0.156 4.584 4.740 -0.000 0.000 0.251 128 N C -0.767 174.881 175.510 0.230 0.000 1.123 128 N CA 0.036 53.195 53.050 0.182 0.000 0.739 128 N CB -0.964 37.628 38.487 0.176 0.000 1.113 128 N HN -0.017 nan 8.380 nan 0.000 0.561 129 V N 1.141 121.104 119.914 0.081 0.000 2.546 129 V HA 0.268 4.388 4.120 -0.000 0.000 0.284 129 V C 0.850 176.896 176.094 -0.080 0.000 1.050 129 V CA -0.576 61.722 62.300 -0.002 0.000 0.981 129 V CB 1.827 33.640 31.823 -0.016 0.000 0.990 129 V HN -0.049 nan 8.190 nan 0.000 0.474 130 V N 7.617 127.393 119.914 -0.231 0.000 2.408 130 V HA 0.237 4.357 4.120 -0.000 0.000 0.267 130 V C -2.178 173.763 176.094 -0.254 0.000 1.047 130 V CA -1.586 60.523 62.300 -0.318 0.000 0.937 130 V CB 1.214 32.617 31.823 -0.700 0.000 0.999 130 V HN 0.792 nan 8.190 nan 0.000 0.472 131 P HA 0.184 nan 4.420 nan 0.000 0.276 131 P C -0.661 176.507 177.300 -0.219 0.000 1.243 131 P CA -0.077 62.925 63.100 -0.165 0.000 0.768 131 P CB 0.740 32.366 31.700 -0.123 0.000 0.856 132 V N 6.115 125.896 119.914 -0.221 0.000 2.311 132 V HA 0.303 4.423 4.120 -0.000 0.000 0.275 132 V C 0.459 176.437 176.094 -0.193 0.000 1.022 132 V CA -0.319 61.802 62.300 -0.299 0.000 0.830 132 V CB 0.334 31.942 31.823 -0.358 0.000 1.012 132 V HN 0.426 nan 8.190 nan 0.000 0.452 133 I N 4.902 125.367 120.570 -0.175 0.000 2.437 133 I HA 0.532 4.702 4.170 -0.000 0.000 0.298 133 I C 0.071 176.142 176.117 -0.076 0.000 0.984 133 I CA -0.095 61.142 61.300 -0.105 0.000 1.214 133 I CB 1.663 39.609 38.000 -0.090 0.000 1.365 133 I HN 0.535 nan 8.210 nan 0.000 0.469 134 N N 3.145 121.821 118.700 -0.040 0.000 2.610 134 N HA 0.223 4.963 4.740 -0.000 0.000 0.264 134 N C -1.225 174.284 175.510 -0.001 0.000 1.348 134 N CA -0.724 52.320 53.050 -0.010 0.000 0.819 134 N CB 1.977 40.470 38.487 0.011 0.000 1.521 134 N HN 0.526 nan 8.380 nan 0.000 0.497 135 E N 0.084 120.290 120.200 0.010 0.000 2.360 135 E HA 0.117 4.467 4.350 -0.000 0.000 0.269 135 E C -0.340 176.270 176.600 0.016 0.000 1.022 135 E CA -0.102 56.307 56.400 0.015 0.000 0.887 135 E CB 0.312 30.023 29.700 0.019 0.000 0.990 135 E HN 0.340 nan 8.360 nan 0.000 0.426 136 N N 4.084 122.793 118.700 0.016 0.000 3.050 136 N HA -0.010 4.730 4.740 -0.000 0.000 0.289 136 N C -0.519 175.002 175.510 0.019 0.000 1.209 136 N CA 0.085 53.144 53.050 0.016 0.000 1.154 136 N CB 0.049 38.544 38.487 0.014 0.000 1.444 136 N HN 0.468 nan 8.380 nan 0.000 0.529 137 D N 0.558 120.970 120.400 0.020 0.000 2.264 137 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 137 D C 1.370 177.682 176.300 0.020 0.000 0.966 137 D CA 0.633 54.646 54.000 0.021 0.000 0.864 137 D CB 0.210 41.024 40.800 0.023 0.000 0.933 137 D HN 0.590 nan 8.370 nan 0.000 0.499 138 A N 0.337 123.169 122.820 0.018 0.000 2.014 138 A HA 0.011 4.330 4.320 -0.000 0.000 0.218 138 A C 1.232 178.826 177.584 0.016 0.000 1.163 138 A CA 0.636 52.683 52.037 0.017 0.000 0.652 138 A CB 0.416 19.426 19.000 0.016 0.000 0.808 138 A HN 0.097 nan 8.150 nan 0.000 0.449 139 V N -0.238 119.685 119.914 0.016 0.000 2.465 139 V HA 0.659 4.779 4.120 -0.000 0.000 0.263 139 V C -0.385 175.720 176.094 0.018 0.000 0.981 139 V CA 0.246 62.555 62.300 0.016 0.000 0.838 139 V CB 0.007 31.838 31.823 0.014 0.000 1.068 139 V HN 0.764 nan 8.190 nan 0.000 0.458 140 A N 1.855 124.686 122.820 0.019 0.000 2.573 140 A HA 0.773 5.093 4.320 -0.000 0.000 0.299 140 A C -0.159 177.438 177.584 0.021 0.000 1.060 140 A CA -0.122 51.928 52.037 0.021 0.000 0.736 140 A CB 1.404 20.417 19.000 0.023 0.000 1.280 140 A HN 0.658 nan 8.150 nan 0.000 0.401 141 T N -0.329 114.238 114.554 0.022 0.000 2.847 141 T HA 0.596 4.946 4.350 -0.000 0.000 0.279 141 T C 1.424 176.138 174.700 0.024 0.000 0.984 141 T CA 0.188 62.301 62.100 0.022 0.000 0.988 141 T CB 1.370 70.251 68.868 0.023 0.000 1.040 141 T HN 1.874 nan 8.240 nan 0.000 0.528 142 A N 0.164 122.998 122.820 0.023 0.000 2.070 142 A HA -0.008 4.312 4.320 -0.000 0.000 0.220 142 A C 2.094 179.694 177.584 0.027 0.000 1.159 142 A CA 1.166 53.217 52.037 0.024 0.000 0.656 142 A CB -0.874 18.139 19.000 0.022 0.000 0.800 142 A HN 0.839 nan 8.150 nan 0.000 0.453 143 E N 0.004 120.220 120.200 0.027 0.000 2.112 143 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 143 E C 1.772 178.392 176.600 0.034 0.000 0.979 143 E CA 1.348 57.765 56.400 0.029 0.000 0.814 143 E CB -0.389 29.327 29.700 0.027 0.000 0.762 143 E HN 0.881 nan 8.360 nan 0.000 0.460 144 I N -2.352 118.239 120.570 0.035 0.000 3.793 144 I HA 0.176 4.346 4.170 -0.000 0.000 0.315 144 I C 0.442 176.585 176.117 0.044 0.000 1.275 144 I CA -0.157 61.167 61.300 0.042 0.000 1.214 144 I CB 0.157 38.181 38.000 0.040 0.000 1.018 144 I HN -0.257 nan 8.210 nan 0.000 0.439 145 K N 1.009 121.432 120.400 0.038 0.000 2.202 145 K HA 0.243 4.563 4.320 -0.000 0.000 0.264 145 K C 1.014 177.639 176.600 0.041 0.000 1.010 145 K CA -0.295 56.014 56.287 0.037 0.000 0.940 145 K CB 2.126 34.644 32.500 0.030 0.000 0.983 145 K HN -0.057 nan 8.250 nan 0.000 0.475 146 V N 1.225 121.162 119.914 0.039 0.000 2.453 146 V HA -0.096 4.024 4.120 -0.000 0.000 0.247 146 V C 1.498 177.609 176.094 0.029 0.000 1.048 146 V CA 2.139 64.463 62.300 0.039 0.000 1.049 146 V CB -0.582 31.262 31.823 0.035 0.000 0.672 146 V HN 1.222 nan 8.190 nan 0.000 0.457 147 G N 1.007 109.822 108.800 0.025 0.000 2.349 147 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.213 147 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.213 147 G C 0.017 174.926 174.900 0.016 0.000 1.044 147 G CA 0.303 45.416 45.100 0.021 0.000 0.633 147 G HN 0.813 nan 8.290 nan 0.000 0.506 148 D N -1.357 119.050 120.400 0.011 0.000 2.623 148 D HA 0.570 5.210 4.640 -0.000 0.000 0.241 148 D C 0.267 176.568 176.300 0.002 0.000 1.241 148 D CA -0.584 53.420 54.000 0.007 0.000 0.788 148 D CB 0.303 41.104 40.800 0.002 0.000 1.413 148 D HN -0.108 nan 8.370 nan 0.000 0.429 149 N N 0.132 118.835 118.700 0.004 0.000 2.494 149 N HA -0.009 4.731 4.740 -0.000 0.000 0.182 149 N C 0.441 175.943 175.510 -0.014 0.000 1.076 149 N CA 0.475 53.525 53.050 -0.000 0.000 0.908 149 N CB 0.003 38.496 38.487 0.010 0.000 0.967 149 N HN 0.396 nan 8.380 nan 0.000 0.449 150 D N 0.425 120.812 120.400 -0.020 0.000 2.097 150 D HA -0.092 4.548 4.640 -0.000 0.000 0.195 150 D C 1.354 177.620 176.300 -0.057 0.000 0.989 150 D CA 0.885 54.860 54.000 -0.042 0.000 0.827 150 D CB -0.301 40.469 40.800 -0.050 0.000 0.966 150 D HN 0.267 nan 8.370 nan 0.000 0.456 151 N N 0.625 119.296 118.700 -0.048 0.000 2.188 151 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 151 N C 1.982 177.472 175.510 -0.034 0.000 1.018 151 N CA 0.293 53.312 53.050 -0.052 0.000 0.858 151 N CB -0.139 38.328 38.487 -0.033 0.000 0.989 151 N HN 0.119 nan 8.380 nan 0.000 0.426 152 L N 1.614 122.826 121.223 -0.017 0.000 2.083 152 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 152 L C 2.352 179.210 176.870 -0.020 0.000 1.083 152 L CA 1.507 56.343 54.840 -0.007 0.000 0.752 152 L CB -0.774 41.283 42.059 -0.003 0.000 0.899 152 L HN 0.138 nan 8.230 nan 0.000 0.433 153 S N -0.837 114.843 115.700 -0.033 0.000 2.406 153 S HA -0.036 4.434 4.470 -0.000 0.000 0.228 153 S C 2.103 176.672 174.600 -0.051 0.000 1.020 153 S CA 0.640 58.815 58.200 -0.042 0.000 0.965 153 S CB -0.866 62.308 63.200 -0.042 0.000 0.798 153 S HN 0.486 nan 8.310 nan 0.000 0.488 154 A N 2.383 125.161 122.820 -0.070 0.000 1.873 154 A HA 0.168 4.488 4.320 -0.000 0.000 0.215 154 A C 2.288 179.833 177.584 -0.065 0.000 1.186 154 A CA 1.317 53.294 52.037 -0.101 0.000 0.616 154 A CB -0.881 18.021 19.000 -0.164 0.000 0.823 154 A HN 0.519 nan 8.150 nan 0.000 0.442 155 L N -0.787 120.421 121.223 -0.024 0.000 2.131 155 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 155 L C 3.041 179.938 176.870 0.045 0.000 1.092 155 L CA 0.915 55.789 54.840 0.056 0.000 0.759 155 L CB -0.596 41.517 42.059 0.090 0.000 0.903 155 L HN 0.451 nan 8.230 nan 0.000 0.435 156 A N 0.289 123.108 122.820 -0.002 0.000 1.873 156 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 156 A C 2.576 180.146 177.584 -0.023 0.000 1.186 156 A CA 1.585 53.606 52.037 -0.027 0.000 0.616 156 A CB -0.692 18.283 19.000 -0.043 0.000 0.823 156 A HN 0.365 nan 8.150 nan 0.000 0.442 157 A N -0.153 122.655 122.820 -0.021 0.000 1.940 157 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 157 A C 2.119 179.710 177.584 0.012 0.000 1.176 157 A CA 1.567 53.595 52.037 -0.016 0.000 0.631 157 A CB -0.607 18.375 19.000 -0.031 0.000 0.814 157 A HN 0.515 nan 8.150 nan 0.000 0.446 158 I N -0.570 120.024 120.570 0.040 0.000 2.163 158 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 158 I C 2.356 178.544 176.117 0.120 0.000 1.081 158 I CA 1.252 62.623 61.300 0.118 0.000 1.353 158 I CB -0.342 37.784 38.000 0.210 0.000 1.054 158 I HN 0.281 nan 8.210 nan 0.000 0.407 159 L N 0.429 121.678 121.223 0.044 0.000 2.127 159 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 159 L C 2.589 179.415 176.870 -0.073 0.000 1.089 159 L CA 1.289 56.062 54.840 -0.111 0.000 0.757 159 L CB -0.591 41.339 42.059 -0.215 0.000 0.899 159 L HN 0.268 nan 8.230 nan 0.000 0.434 160 A N -0.634 122.164 122.820 -0.036 0.000 2.081 160 A HA 0.258 4.578 4.320 -0.000 0.000 0.214 160 A C 1.634 179.216 177.584 -0.004 0.000 1.158 160 A CA 0.711 52.730 52.037 -0.030 0.000 0.724 160 A CB -0.325 18.656 19.000 -0.031 0.000 0.826 160 A HN 0.470 nan 8.150 nan 0.000 0.463 161 G N -0.861 107.950 108.800 0.019 0.000 2.289 161 G HA2 0.143 4.103 3.960 -0.000 0.000 0.280 161 G HA3 0.143 4.103 3.960 -0.000 0.000 0.280 161 G C 0.298 175.211 174.900 0.022 0.000 1.089 161 G CA 0.382 45.501 45.100 0.033 0.000 0.939 161 G HN 1.474 nan 8.290 nan 0.000 0.499 162 A N -0.479 122.350 122.820 0.015 0.000 2.386 162 A HA 0.596 4.916 4.320 -0.000 0.000 0.248 162 A C 1.219 178.810 177.584 0.012 0.000 1.082 162 A CA 0.547 52.589 52.037 0.008 0.000 0.789 162 A CB 0.444 19.441 19.000 -0.005 0.000 1.025 162 A HN 0.317 nan 8.150 nan 0.000 0.490 163 D N 0.500 120.907 120.400 0.012 0.000 2.216 163 D HA 0.051 4.691 4.640 -0.000 0.000 0.208 163 D C 0.163 176.464 176.300 0.003 0.000 0.960 163 D CA 1.195 55.204 54.000 0.014 0.000 0.861 163 D CB 0.276 41.089 40.800 0.021 0.000 0.985 163 D HN 0.579 nan 8.370 nan 0.000 0.493 164 K N 0.159 120.554 120.400 -0.008 0.000 2.443 164 K HA 0.560 4.880 4.320 -0.000 0.000 0.251 164 K C -1.244 175.342 176.600 -0.024 0.000 0.972 164 K CA -0.936 55.339 56.287 -0.019 0.000 0.833 164 K CB 2.823 35.306 32.500 -0.029 0.000 1.317 164 K HN -0.156 nan 8.250 nan 0.000 0.441 165 L N 2.103 123.309 121.223 -0.029 0.000 2.381 165 L HA 0.463 4.803 4.340 -0.000 0.000 0.274 165 L C -1.873 174.981 176.870 -0.027 0.000 0.988 165 L CA -0.836 53.984 54.840 -0.033 0.000 0.824 165 L CB 1.636 43.667 42.059 -0.047 0.000 1.263 165 L HN 0.546 nan 8.230 nan 0.000 0.410 166 L N 6.129 127.339 121.223 -0.023 0.000 2.319 166 L HA 0.570 4.910 4.340 -0.000 0.000 0.281 166 L C -1.465 175.400 176.870 -0.008 0.000 1.005 166 L CA -0.243 54.589 54.840 -0.014 0.000 0.828 166 L CB 1.363 43.414 42.059 -0.014 0.000 1.227 166 L HN 0.579 nan 8.230 nan 0.000 0.415 167 L N 6.597 127.819 121.223 -0.003 0.000 2.264 167 L HA 0.409 4.748 4.340 -0.000 0.000 0.287 167 L C -0.458 176.422 176.870 0.016 0.000 1.039 167 L CA -0.391 54.449 54.840 0.000 0.000 0.829 167 L CB 0.829 42.880 42.059 -0.013 0.000 1.211 167 L HN 0.489 nan 8.230 nan 0.000 0.427 168 L N 2.992 124.229 121.223 0.024 0.000 2.305 168 L HA 0.453 4.793 4.340 -0.000 0.000 0.281 168 L C 0.449 177.342 176.870 0.039 0.000 1.085 168 L CA 0.216 55.075 54.840 0.032 0.000 0.813 168 L CB 1.489 43.572 42.059 0.040 0.000 1.157 168 L HN 0.558 nan 8.230 nan 0.000 0.436 169 T N -0.902 113.676 114.554 0.039 0.000 2.831 169 T HA 0.189 4.539 4.350 -0.000 0.000 0.287 169 T C 0.326 175.055 174.700 0.048 0.000 1.070 169 T CA -0.500 61.627 62.100 0.045 0.000 1.010 169 T CB 1.546 70.441 68.868 0.046 0.000 1.264 169 T HN 0.734 nan 8.240 nan 0.000 0.532 170 D N 0.658 121.088 120.400 0.050 0.000 2.378 170 D HA 0.050 4.690 4.640 -0.000 0.000 0.227 170 D C 0.581 176.912 176.300 0.052 0.000 1.012 170 D CA 0.552 54.582 54.000 0.050 0.000 0.905 170 D CB 0.097 40.924 40.800 0.046 0.000 0.895 170 D HN 0.598 nan 8.370 nan 0.000 0.532 171 Q N -0.766 119.072 119.800 0.063 0.000 2.456 171 Q HA 0.236 4.576 4.340 -0.000 0.000 0.284 171 Q C 0.100 176.164 176.000 0.107 0.000 1.061 171 Q CA -0.861 54.994 55.803 0.087 0.000 0.799 171 Q CB 1.440 30.235 28.738 0.095 0.000 1.445 171 Q HN -0.329 nan 8.270 nan 0.000 0.411 172 K N 0.590 121.081 120.400 0.151 0.000 2.113 172 K HA -0.030 4.290 4.320 -0.000 0.000 0.208 172 K C 0.616 177.244 176.600 0.047 0.000 1.047 172 K CA 1.660 58.009 56.287 0.103 0.000 0.928 172 K CB -0.756 31.826 32.500 0.135 0.000 0.716 172 K HN 0.988 nan 8.250 nan 0.000 0.446 173 G N 0.824 109.689 108.800 0.108 0.000 2.768 173 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.666 173 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.666 173 G C -0.556 174.357 174.900 0.022 0.000 1.162 173 G CA -0.338 44.807 45.100 0.075 0.000 1.226 173 G HN 0.189 nan 8.290 nan 0.000 0.535 174 L N 0.802 122.102 121.223 0.129 0.000 2.443 174 L HA -0.162 4.178 4.340 -0.000 0.000 0.645 174 L C -0.955 175.915 176.870 0.001 0.000 1.007 174 L CA 0.237 55.143 54.840 0.110 0.000 1.350 174 L CB -0.843 41.282 42.059 0.110 0.000 2.011 174 L HN 0.773 nan 8.230 nan 0.000 0.954 175 Y N 2.009 122.317 120.300 0.014 0.000 2.488 175 Y HA 0.324 4.874 4.550 0.000 0.000 0.325 175 Y C 1.808 177.710 175.900 0.004 0.000 1.204 175 Y CA 0.480 58.582 58.100 0.003 0.000 1.229 175 Y CB 1.357 39.820 38.460 0.005 0.000 1.274 175 Y HN 0.577 nan 8.280 nan 0.000 0.493 176 T N -1.535 113.108 114.554 0.149 0.000 3.085 176 T HA 0.519 4.869 4.350 -0.000 0.000 0.263 176 T C 0.400 175.156 174.700 0.094 0.000 1.127 176 T CA 0.678 62.830 62.100 0.086 0.000 1.103 176 T CB -0.159 68.740 68.868 0.052 0.000 0.921 176 T HN 0.672 nan 8.240 nan 0.000 0.510 177 A N 0.247 123.143 122.820 0.127 0.000 2.564 177 A HA 0.525 4.845 4.320 -0.000 0.000 0.291 177 A C -1.699 175.918 177.584 0.054 0.000 1.102 177 A CA -0.827 51.256 52.037 0.075 0.000 0.660 177 A CB 0.433 19.465 19.000 0.053 0.000 1.283 177 A HN 0.105 nan 8.150 nan 0.000 0.430 178 D N 0.511 120.916 120.400 0.009 0.000 2.401 178 D HA 0.296 4.936 4.640 -0.000 0.000 0.254 178 D C -1.527 174.729 176.300 -0.073 0.000 1.192 178 D CA -1.265 52.710 54.000 -0.041 0.000 0.885 178 D CB 1.276 42.057 40.800 -0.031 0.000 1.147 178 D HN 0.072 nan 8.370 nan 0.000 0.478 179 P HA -0.107 nan 4.420 nan 0.000 0.216 179 P C 1.002 178.244 177.300 -0.097 0.000 1.150 179 P CA 1.222 64.218 63.100 -0.175 0.000 0.837 179 P CB 0.364 31.851 31.700 -0.355 0.000 0.786 180 R N -0.858 119.589 120.500 -0.089 0.000 2.090 180 R HA 0.032 4.372 4.340 -0.000 0.000 0.228 180 R C 2.321 178.601 176.300 -0.034 0.000 1.110 180 R CA 1.491 57.558 56.100 -0.055 0.000 0.973 180 R CB -1.060 29.210 30.300 -0.050 0.000 0.869 180 R HN 0.150 nan 8.270 nan 0.000 0.440 181 S N -0.086 115.595 115.700 -0.031 0.000 2.470 181 S HA 0.064 4.534 4.470 -0.000 0.000 0.225 181 S C 0.486 175.080 174.600 -0.009 0.000 1.006 181 S CA 0.267 58.457 58.200 -0.016 0.000 0.934 181 S CB 0.054 63.247 63.200 -0.012 0.000 0.778 181 S HN 0.198 nan 8.310 nan 0.000 0.517 182 N N 0.689 119.383 118.700 -0.010 0.000 2.519 182 N HA 0.296 5.036 4.740 -0.000 0.000 0.286 182 N C -2.729 172.784 175.510 0.004 0.000 1.079 182 N CA -1.568 51.483 53.050 0.002 0.000 0.878 182 N CB 2.127 40.622 38.487 0.014 0.000 1.375 182 N HN -0.142 nan 8.380 nan 0.000 0.514 183 P HA -0.013 nan 4.420 nan 0.000 0.223 183 P C 0.670 177.984 177.300 0.024 0.000 1.151 183 P CA 0.999 64.105 63.100 0.009 0.000 0.787 183 P CB 0.550 32.254 31.700 0.007 0.000 0.788 184 Q N -0.643 119.173 119.800 0.027 0.000 2.403 184 Q HA 0.227 4.567 4.340 -0.000 0.000 0.203 184 Q C 0.693 176.727 176.000 0.056 0.000 0.932 184 Q CA -0.182 55.642 55.803 0.035 0.000 0.945 184 Q CB -0.503 28.251 28.738 0.026 0.000 1.045 184 Q HN 0.128 nan 8.270 nan 0.000 0.511 185 A N 1.590 124.451 122.820 0.069 0.000 2.524 185 A HA 0.131 4.451 4.320 -0.000 0.000 0.250 185 A C 0.001 177.708 177.584 0.205 0.000 1.078 185 A CA 0.288 52.399 52.037 0.125 0.000 0.761 185 A CB 0.146 19.211 19.000 0.108 0.000 1.012 185 A HN 0.162 nan 8.150 nan 0.000 0.500 186 E N 1.042 121.347 120.200 0.174 0.000 2.299 186 E HA 0.448 4.798 4.350 -0.000 0.000 0.265 186 E C -1.040 175.495 176.600 -0.108 0.000 0.911 186 E CA -1.097 55.352 56.400 0.082 0.000 0.789 186 E CB 1.792 31.499 29.700 0.011 0.000 1.246 186 E HN 0.578 nan 8.360 nan 0.000 0.427 187 L N 2.172 123.165 121.223 -0.382 0.000 2.455 187 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 187 L C -0.556 176.123 176.870 -0.318 0.000 1.174 187 L CA 0.566 55.020 54.840 -0.645 0.000 0.869 187 L CB 0.230 41.971 42.059 -0.531 0.000 1.130 187 L HN 0.460 nan 8.230 nan 0.000 0.474 188 I N 6.070 126.469 120.570 -0.285 0.000 2.421 188 I HA 0.007 4.177 4.170 -0.000 0.000 0.291 188 I C 1.258 177.234 176.117 -0.235 0.000 1.089 188 I CA 0.107 61.288 61.300 -0.198 0.000 1.354 188 I CB 0.467 38.367 38.000 -0.166 0.000 1.413 188 I HN 0.758 nan 8.210 nan 0.000 0.513 189 K N 3.862 124.150 120.400 -0.186 0.000 2.031 189 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 189 K C -0.215 176.244 176.600 -0.235 0.000 1.049 189 K CA 1.145 57.324 56.287 -0.180 0.000 0.939 189 K CB 0.275 32.711 32.500 -0.107 0.000 0.717 189 K HN 0.599 nan 8.250 nan 0.000 0.438 190 D N -0.748 119.523 120.400 -0.216 0.000 2.619 190 D HA 0.296 4.936 4.640 -0.000 0.000 0.241 190 D C -1.745 174.339 176.300 -0.360 0.000 1.087 190 D CA -0.484 53.349 54.000 -0.280 0.000 0.851 190 D CB 2.699 43.433 40.800 -0.111 0.000 1.474 190 D HN -0.232 nan 8.370 nan 0.000 0.478 191 V N 2.591 122.201 119.914 -0.506 0.000 2.577 191 V HA 0.309 4.429 4.120 -0.000 0.000 0.303 191 V C -1.261 174.638 176.094 -0.324 0.000 1.042 191 V CA -0.766 61.320 62.300 -0.356 0.000 0.872 191 V CB 1.165 32.733 31.823 -0.425 0.000 0.998 191 V HN 0.546 nan 8.190 nan 0.000 0.423 192 Y N 2.802 123.149 120.300 0.079 0.000 2.841 192 Y HA 0.636 5.186 4.550 0.000 0.000 0.329 192 Y C 0.938 176.885 175.900 0.078 0.000 1.062 192 Y CA -0.071 58.073 58.100 0.074 0.000 1.281 192 Y CB 1.414 39.867 38.460 -0.011 0.000 1.147 192 Y HN 0.939 nan 8.280 nan 0.000 0.521 193 G N 2.305 111.222 108.800 0.197 0.000 3.153 193 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 193 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 193 G C -0.999 173.988 174.900 0.146 0.000 0.995 193 G CA -1.169 44.023 45.100 0.155 0.000 0.783 193 G HN 0.438 nan 8.290 nan 0.000 0.551 194 I N 3.289 123.936 120.570 0.129 0.000 2.416 194 I HA 0.451 4.621 4.170 -0.000 0.000 0.288 194 I C 0.574 176.735 176.117 0.074 0.000 1.051 194 I CA -0.104 61.263 61.300 0.113 0.000 1.375 194 I CB 1.288 39.327 38.000 0.065 0.000 1.407 194 I HN 0.751 nan 8.210 nan 0.000 0.516 195 D N 3.062 123.504 120.400 0.071 0.000 2.727 195 D HA 0.276 4.916 4.640 -0.000 0.000 0.264 195 D C 0.272 176.598 176.300 0.043 0.000 1.101 195 D CA -0.535 53.496 54.000 0.051 0.000 1.122 195 D CB 0.425 41.255 40.800 0.050 0.000 1.390 195 D HN 0.253 nan 8.370 nan 0.000 0.606 196 D N -0.283 120.138 120.400 0.034 0.000 2.097 196 D HA -0.055 4.585 4.640 -0.000 0.000 0.195 196 D C 1.972 178.292 176.300 0.033 0.000 0.989 196 D CA 2.369 56.386 54.000 0.029 0.000 0.827 196 D CB -0.658 40.156 40.800 0.023 0.000 0.966 196 D HN 0.520 nan 8.370 nan 0.000 0.456 197 A N 0.718 123.559 122.820 0.034 0.000 1.892 197 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 197 A C 2.195 179.805 177.584 0.042 0.000 1.188 197 A CA 1.383 53.441 52.037 0.035 0.000 0.631 197 A CB -0.911 18.109 19.000 0.034 0.000 0.822 197 A HN 0.261 nan 8.150 nan 0.000 0.447 198 L N -0.345 120.910 121.223 0.052 0.000 2.017 198 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 198 L C 2.519 179.428 176.870 0.064 0.000 1.073 198 L CA 2.106 56.985 54.840 0.065 0.000 0.745 198 L CB -0.558 41.555 42.059 0.090 0.000 0.894 198 L HN 0.367 nan 8.230 nan 0.000 0.432 199 R N -0.743 119.790 120.500 0.054 0.000 2.117 199 R HA -0.204 4.136 4.340 -0.000 0.000 0.243 199 R C 2.212 178.536 176.300 0.039 0.000 1.143 199 R CA 1.432 57.557 56.100 0.043 0.000 0.968 199 R CB -0.649 29.669 30.300 0.030 0.000 0.863 199 R HN 0.563 nan 8.270 nan 0.000 0.444 200 A N 0.812 123.654 122.820 0.036 0.000 1.897 200 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 200 A C 2.115 179.721 177.584 0.036 0.000 1.181 200 A CA 1.029 53.085 52.037 0.032 0.000 0.620 200 A CB -0.354 18.663 19.000 0.028 0.000 0.821 200 A HN 0.174 nan 8.150 nan 0.000 0.443 201 I N -0.134 120.461 120.570 0.043 0.000 2.142 201 I HA -0.300 3.870 4.170 -0.000 0.000 0.240 201 I C 3.011 179.163 176.117 0.058 0.000 1.078 201 I CA 1.133 62.462 61.300 0.049 0.000 1.343 201 I CB -0.396 37.635 38.000 0.051 0.000 1.046 201 I HN 0.355 nan 8.210 nan 0.000 0.405 202 A N 0.838 123.696 122.820 0.065 0.000 1.948 202 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 202 A C 2.391 180.008 177.584 0.056 0.000 1.177 202 A CA 2.184 54.264 52.037 0.073 0.000 0.636 202 A CB -1.438 17.608 19.000 0.076 0.000 0.815 202 A HN 0.510 nan 8.150 nan 0.000 0.449 203 G N -1.244 107.582 108.800 0.043 0.000 2.408 203 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.215 203 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.215 203 G C 1.329 176.246 174.900 0.028 0.000 1.156 203 G CA 1.064 46.183 45.100 0.032 0.000 0.793 203 G HN 0.461 nan 8.290 nan 0.000 0.535 204 D N 0.203 120.620 120.400 0.029 0.000 2.317 204 D HA 0.029 4.669 4.640 -0.000 0.000 0.211 204 D C 2.364 178.678 176.300 0.023 0.000 0.966 204 D CA 0.361 54.375 54.000 0.023 0.000 0.876 204 D CB 0.214 41.029 40.800 0.024 0.000 0.927 204 D HN 0.187 nan 8.370 nan 0.000 0.519 205 S N -0.747 114.973 115.700 0.034 0.000 2.436 205 S HA 0.014 4.484 4.470 -0.000 0.000 0.228 205 S C 0.818 175.424 174.600 0.009 0.000 1.014 205 S CA 0.064 58.284 58.200 0.034 0.000 0.950 205 S CB 0.765 64.012 63.200 0.078 0.000 0.784 205 S HN 0.009 nan 8.310 nan 0.000 0.504 206 V N 2.808 122.731 119.914 0.015 0.000 2.427 206 V HA 0.402 4.522 4.120 -0.000 0.000 0.286 206 V C 0.149 176.243 176.094 0.000 0.000 1.034 206 V CA -0.847 61.454 62.300 0.002 0.000 0.893 206 V CB 1.578 33.408 31.823 0.012 0.000 0.982 206 V HN 0.312 nan 8.190 nan 0.000 0.452 207 S N 3.079 118.774 115.700 -0.008 0.000 2.652 207 S HA 0.874 5.344 4.470 -0.000 0.000 0.270 207 S C 0.589 175.187 174.600 -0.002 0.000 1.243 207 S CA 0.078 58.275 58.200 -0.006 0.000 0.999 207 S CB 1.432 64.625 63.200 -0.011 0.000 0.973 207 S HN 1.936 nan 8.310 nan 0.000 0.544 208 G N -0.002 108.797 108.800 -0.001 0.000 2.542 208 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.235 208 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.235 208 G C -0.497 174.406 174.900 0.004 0.000 1.286 208 G CA -0.169 44.932 45.100 0.001 0.000 0.904 208 G HN 1.136 nan 8.290 nan 0.000 0.577 209 L N 3.152 124.378 121.223 0.005 0.000 2.436 209 L HA 0.510 4.850 4.340 -0.000 0.000 0.244 209 L C 1.845 178.720 176.870 0.008 0.000 1.396 209 L CA 1.290 56.134 54.840 0.007 0.000 1.217 209 L CB -0.824 41.239 42.059 0.007 0.000 1.420 209 L HN 1.647 nan 8.230 nan 0.000 0.434 210 G N 1.905 110.710 108.800 0.009 0.000 2.882 210 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.229 210 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.229 210 G C 0.422 175.330 174.900 0.013 0.000 0.894 210 G CA 0.250 45.358 45.100 0.012 0.000 0.963 210 G HN 0.687 nan 8.290 nan 0.000 0.415 211 T N 0.455 115.018 114.554 0.016 0.000 2.961 211 T HA 0.425 4.775 4.350 -0.000 0.000 0.270 211 T C 0.986 175.694 174.700 0.014 0.000 0.926 211 T CA -0.032 62.078 62.100 0.016 0.000 1.112 211 T CB 0.761 69.641 68.868 0.021 0.000 0.926 211 T HN 1.042 nan 8.240 nan 0.000 0.612 212 G N 1.819 110.626 108.800 0.012 0.000 2.469 212 G HA2 0.464 4.424 3.960 -0.000 0.000 0.293 212 G HA3 0.464 4.424 3.960 -0.000 0.000 0.293 212 G C 0.749 175.655 174.900 0.009 0.000 0.982 212 G CA -0.365 44.741 45.100 0.009 0.000 1.401 212 G HN 1.543 nan 8.290 nan 0.000 0.453 213 G N 2.136 110.941 108.800 0.007 0.000 2.445 213 G HA2 0.292 4.252 3.960 -0.000 0.000 0.233 213 G HA3 0.292 4.252 3.960 -0.000 0.000 0.233 213 G C -0.109 174.799 174.900 0.013 0.000 1.308 213 G CA 0.130 45.236 45.100 0.010 0.000 1.179 213 G HN 1.864 nan 8.290 nan 0.000 0.637 214 M N -0.081 119.522 119.600 0.005 0.000 3.136 214 M HA -0.136 4.344 4.480 -0.000 0.000 0.243 214 M C 1.681 177.977 176.300 -0.007 0.000 0.497 214 M CA 2.449 57.754 55.300 0.008 0.000 0.932 214 M CB -1.491 31.129 32.600 0.033 0.000 3.302 214 M HN 1.271 nan 8.290 nan 0.000 0.314 215 S N -0.239 115.458 115.700 -0.004 0.000 2.370 215 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 215 S C 1.592 176.171 174.600 -0.035 0.000 1.033 215 S CA 2.883 61.075 58.200 -0.013 0.000 1.011 215 S CB -0.503 62.695 63.200 -0.003 0.000 0.852 215 S HN 0.812 nan 8.310 nan 0.000 0.457 216 T N -0.197 114.338 114.554 -0.032 0.000 2.857 216 T HA 0.066 4.416 4.350 -0.000 0.000 0.266 216 T C 1.755 176.409 174.700 -0.077 0.000 1.048 216 T CA 0.945 63.017 62.100 -0.045 0.000 1.139 216 T CB -0.359 68.493 68.868 -0.028 0.000 0.874 216 T HN 0.399 nan 8.240 nan 0.000 0.455 217 K N 0.944 121.297 120.400 -0.079 0.000 2.097 217 K HA 0.103 4.423 4.320 -0.000 0.000 0.206 217 K C 2.248 178.712 176.600 -0.227 0.000 1.049 217 K CA 1.053 57.265 56.287 -0.125 0.000 0.933 217 K CB -0.414 32.035 32.500 -0.086 0.000 0.717 217 K HN 0.330 nan 8.250 nan 0.000 0.442 218 L N 0.826 121.929 121.223 -0.200 0.000 2.093 218 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 218 L C 2.403 179.139 176.870 -0.223 0.000 1.085 218 L CA 1.193 55.873 54.840 -0.266 0.000 0.755 218 L CB -0.350 41.630 42.059 -0.132 0.000 0.904 218 L HN 0.245 nan 8.230 nan 0.000 0.435 219 Q N -0.106 119.605 119.800 -0.149 0.000 2.084 219 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 219 Q C 2.472 178.369 176.000 -0.171 0.000 0.978 219 Q CA 1.659 57.385 55.803 -0.128 0.000 0.844 219 Q CB -0.294 28.393 28.738 -0.086 0.000 0.898 219 Q HN 0.544 nan 8.270 nan 0.000 0.426 220 A N 1.120 123.832 122.820 -0.181 0.000 1.908 220 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 220 A C 2.285 179.719 177.584 -0.250 0.000 1.181 220 A CA 1.712 53.630 52.037 -0.197 0.000 0.627 220 A CB -0.835 18.068 19.000 -0.161 0.000 0.818 220 A HN 0.407 nan 8.150 nan 0.000 0.445 221 A N -0.576 122.047 122.820 -0.328 0.000 1.969 221 A HA -0.107 4.212 4.320 -0.000 0.000 0.218 221 A C 1.827 179.244 177.584 -0.278 0.000 1.169 221 A CA 1.958 53.753 52.037 -0.403 0.000 0.635 221 A CB -0.526 17.948 19.000 -0.878 0.000 0.810 221 A HN 0.510 nan 8.150 nan 0.000 0.445 222 D N -0.353 119.904 120.400 -0.238 0.000 2.084 222 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 222 D C 1.925 178.110 176.300 -0.193 0.000 0.985 222 D CA 1.522 55.433 54.000 -0.149 0.000 0.826 222 D CB -0.137 40.602 40.800 -0.101 0.000 0.978 222 D HN 0.113 nan 8.370 nan 0.000 0.456 223 V N 0.945 120.671 119.914 -0.314 0.000 2.252 223 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 223 V C 2.557 178.327 176.094 -0.539 0.000 1.056 223 V CA 2.082 63.991 62.300 -0.650 0.000 1.022 223 V CB -1.027 30.381 31.823 -0.691 0.000 0.641 223 V HN 0.322 nan 8.190 nan 0.000 0.445 224 A N -1.106 121.519 122.820 -0.324 0.000 1.858 224 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 224 A C 2.366 179.878 177.584 -0.119 0.000 1.190 224 A CA 2.236 54.154 52.037 -0.200 0.000 0.617 224 A CB -1.215 17.695 19.000 -0.150 0.000 0.827 224 A HN 0.595 nan 8.150 nan 0.000 0.443 225 C N -0.946 118.299 119.300 -0.093 0.000 2.413 225 C HA -0.096 4.364 4.460 -0.000 0.000 0.276 225 C C 2.872 177.867 174.990 0.007 0.000 1.248 225 C CA 1.190 60.199 59.018 -0.014 0.000 1.742 225 C CB -1.401 26.352 27.740 0.021 0.000 2.017 225 C HN 0.596 nan 8.230 nan 0.000 0.481 226 R N 0.942 121.435 120.500 -0.011 0.000 2.120 226 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 226 R C 2.030 178.377 176.300 0.079 0.000 1.123 226 R CA 1.459 57.593 56.100 0.056 0.000 0.975 226 R CB -0.342 30.031 30.300 0.123 0.000 0.866 226 R HN 0.517 nan 8.270 nan 0.000 0.446 227 A N 0.160 122.995 122.820 0.024 0.000 2.259 227 A HA 0.236 4.556 4.320 -0.000 0.000 0.208 227 A C 1.228 178.842 177.584 0.049 0.000 1.201 227 A CA 0.635 52.709 52.037 0.061 0.000 0.824 227 A CB -0.176 18.833 19.000 0.015 0.000 0.838 227 A HN 0.440 nan 8.150 nan 0.000 0.485 228 G N -0.785 108.039 108.800 0.041 0.000 2.137 228 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.237 228 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.237 228 G C -0.059 174.862 174.900 0.034 0.000 1.002 228 G CA 0.307 45.434 45.100 0.045 0.000 0.702 228 G HN 0.539 nan 8.290 nan 0.000 0.515 229 I N 1.167 121.745 120.570 0.014 0.000 2.355 229 I HA 0.280 4.450 4.170 -0.000 0.000 0.288 229 I C -0.446 175.670 176.117 -0.001 0.000 0.999 229 I CA -1.083 60.219 61.300 0.002 0.000 1.163 229 I CB 1.251 39.240 38.000 -0.018 0.000 1.316 229 I HN -0.125 nan 8.210 nan 0.000 0.454 230 D N 3.942 124.344 120.400 0.003 0.000 2.455 230 D HA 0.127 4.767 4.640 -0.000 0.000 0.241 230 D C 0.171 176.459 176.300 -0.020 0.000 1.138 230 D CA 0.672 54.664 54.000 -0.013 0.000 0.877 230 D CB 1.145 41.923 40.800 -0.037 0.000 1.187 230 D HN 0.454 nan 8.370 nan 0.000 0.451 231 T N 1.099 115.653 114.554 0.001 0.000 2.912 231 T HA 0.654 5.004 4.350 -0.000 0.000 0.299 231 T C -1.142 173.618 174.700 0.100 0.000 1.052 231 T CA -0.691 61.417 62.100 0.013 0.000 0.996 231 T CB 0.552 69.393 68.868 -0.045 0.000 1.070 231 T HN 0.147 nan 8.240 nan 0.000 0.465 232 I N 4.506 125.115 120.570 0.065 0.000 2.498 232 I HA 0.526 4.696 4.170 -0.000 0.000 0.290 232 I C -0.451 175.721 176.117 0.091 0.000 1.032 232 I CA -0.569 60.775 61.300 0.074 0.000 1.073 232 I CB 2.045 40.037 38.000 -0.013 0.000 1.251 232 I HN 0.609 nan 8.210 nan 0.000 0.426 233 I N 5.326 125.986 120.570 0.151 0.000 2.336 233 I HA 0.791 4.961 4.170 -0.000 0.000 0.292 233 I C 0.105 176.248 176.117 0.043 0.000 0.991 233 I CA -0.222 61.143 61.300 0.108 0.000 1.227 233 I CB 1.281 39.393 38.000 0.186 0.000 1.366 233 I HN 0.739 nan 8.210 nan 0.000 0.466 234 A N 4.724 127.560 122.820 0.026 0.000 2.593 234 A HA 0.867 5.187 4.320 -0.000 0.000 0.290 234 A C -0.940 176.655 177.584 0.018 0.000 1.126 234 A CA -0.725 51.316 52.037 0.008 0.000 0.695 234 A CB 1.387 20.382 19.000 -0.009 0.000 1.290 234 A HN 0.721 nan 8.150 nan 0.000 0.414 235 A N 0.169 122.998 122.820 0.015 0.000 2.404 235 A HA 0.502 4.822 4.320 -0.000 0.000 0.273 235 A C 1.366 178.954 177.584 0.008 0.000 1.144 235 A CA 0.294 52.343 52.037 0.020 0.000 0.806 235 A CB -0.281 18.732 19.000 0.022 0.000 1.080 235 A HN 1.997 nan 8.150 nan 0.000 0.509 236 G N 1.582 110.390 108.800 0.014 0.000 2.450 236 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 236 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 236 G C 1.498 176.382 174.900 -0.026 0.000 1.130 236 G CA 1.332 46.436 45.100 0.006 0.000 0.760 236 G HN 1.196 nan 8.290 nan 0.000 0.557 237 S N -0.749 114.929 115.700 -0.037 0.000 2.650 237 S HA 0.195 4.665 4.470 -0.000 0.000 0.219 237 S C 0.818 175.381 174.600 -0.062 0.000 0.960 237 S CA -0.070 58.079 58.200 -0.085 0.000 0.925 237 S CB 0.065 63.216 63.200 -0.082 0.000 0.775 237 S HN 0.353 nan 8.310 nan 0.000 0.525 238 K N 2.801 123.179 120.400 -0.037 0.000 2.339 238 K HA 0.275 4.595 4.320 -0.000 0.000 0.286 238 K C -2.804 173.774 176.600 -0.038 0.000 1.050 238 K CA -2.168 54.100 56.287 -0.031 0.000 0.956 238 K CB 0.319 32.806 32.500 -0.021 0.000 0.990 238 K HN 0.063 nan 8.250 nan 0.000 0.475 239 P HA 0.013 nan 4.420 nan 0.000 0.264 239 P C 0.185 177.466 177.300 -0.030 0.000 1.193 239 P CA 0.571 63.650 63.100 -0.036 0.000 0.763 239 P CB 0.724 32.406 31.700 -0.030 0.000 0.810 240 G N 1.882 110.663 108.800 -0.031 0.000 2.155 240 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 240 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 240 G C 0.961 175.843 174.900 -0.029 0.000 0.983 240 G CA 0.207 45.291 45.100 -0.028 0.000 0.676 240 G HN 0.512 nan 8.290 nan 0.000 0.528 241 V N 0.711 120.607 119.914 -0.030 0.000 2.287 241 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 241 V C 2.691 178.767 176.094 -0.031 0.000 1.053 241 V CA 2.712 64.995 62.300 -0.029 0.000 1.027 241 V CB -0.332 31.477 31.823 -0.024 0.000 0.646 241 V HN 0.579 nan 8.190 nan 0.000 0.447 242 I N 0.370 120.923 120.570 -0.028 0.000 2.226 242 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 242 I C 2.618 178.707 176.117 -0.047 0.000 1.100 242 I CA 1.599 62.881 61.300 -0.030 0.000 1.374 242 I CB -1.242 36.747 38.000 -0.018 0.000 1.057 242 I HN 0.452 nan 8.210 nan 0.000 0.413 243 G N 0.892 109.665 108.800 -0.045 0.000 2.459 243 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 243 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 243 G C 1.191 176.056 174.900 -0.057 0.000 1.183 243 G CA 1.092 46.159 45.100 -0.055 0.000 0.776 243 G HN 0.287 nan 8.290 nan 0.000 0.552 244 D N -0.004 120.370 120.400 -0.043 0.000 2.182 244 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 244 D C 2.639 178.910 176.300 -0.048 0.000 0.986 244 D CA 0.546 54.522 54.000 -0.041 0.000 0.847 244 D CB -0.265 40.514 40.800 -0.034 0.000 0.942 244 D HN 0.230 nan 8.370 nan 0.000 0.467 245 V N 0.360 120.242 119.914 -0.052 0.000 2.453 245 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 245 V C 2.221 178.274 176.094 -0.068 0.000 1.048 245 V CA 1.129 63.395 62.300 -0.057 0.000 1.049 245 V CB -0.288 31.506 31.823 -0.049 0.000 0.672 245 V HN 0.142 nan 8.190 nan 0.000 0.457 246 M N 0.178 119.724 119.600 -0.090 0.000 2.117 246 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 246 M C 1.945 178.185 176.300 -0.101 0.000 1.065 246 M CA 1.742 56.963 55.300 -0.132 0.000 1.114 246 M CB -0.597 31.862 32.600 -0.235 0.000 1.361 246 M HN 0.298 nan 8.290 nan 0.000 0.408 247 E N -0.813 119.341 120.200 -0.076 0.000 2.409 247 E HA -0.011 4.339 4.350 -0.000 0.000 0.198 247 E C 1.037 177.619 176.600 -0.030 0.000 1.024 247 E CA 0.657 57.032 56.400 -0.043 0.000 0.861 247 E CB -0.272 29.409 29.700 -0.031 0.000 0.788 247 E HN 0.782 nan 8.360 nan 0.000 0.521 248 G N 1.383 110.161 108.800 -0.037 0.000 2.143 248 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.249 248 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.249 248 G C 0.290 175.172 174.900 -0.030 0.000 0.981 248 G CA 0.071 45.153 45.100 -0.030 0.000 0.665 248 G HN 0.206 nan 8.290 nan 0.000 0.528 249 I N 1.461 122.012 120.570 -0.033 0.000 2.588 249 I HA 0.264 4.434 4.170 -0.000 0.000 0.283 249 I C 1.212 177.304 176.117 -0.042 0.000 1.119 249 I CA 0.108 61.390 61.300 -0.031 0.000 1.419 249 I CB 1.384 39.367 38.000 -0.028 0.000 1.394 249 I HN 0.149 nan 8.210 nan 0.000 0.562 250 S N 4.805 120.480 115.700 -0.042 0.000 2.443 250 S HA 0.159 4.629 4.470 -0.000 0.000 0.284 250 S C 0.515 175.080 174.600 -0.057 0.000 1.206 250 S CA -0.328 57.838 58.200 -0.058 0.000 1.074 250 S CB 0.525 63.693 63.200 -0.053 0.000 0.963 250 S HN 0.510 nan 8.310 nan 0.000 0.501 251 V N 4.406 124.281 119.914 -0.065 0.000 3.371 251 V HA 0.429 4.549 4.120 -0.000 0.000 0.246 251 V C 1.166 177.221 176.094 -0.063 0.000 1.303 251 V CA 1.247 63.514 62.300 -0.055 0.000 1.156 251 V CB 0.513 32.309 31.823 -0.046 0.000 0.929 251 V HN 0.872 nan 8.190 nan 0.000 0.459 252 G N -0.736 108.015 108.800 -0.082 0.000 3.481 252 G HA2 0.333 4.293 3.960 -0.000 0.000 0.180 252 G HA3 0.333 4.293 3.960 -0.000 0.000 0.180 252 G C -0.572 174.239 174.900 -0.148 0.000 1.345 252 G CA 0.490 45.532 45.100 -0.098 0.000 1.104 252 G HN 0.131 nan 8.290 nan 0.000 0.749 253 T N 1.196 115.658 114.554 -0.154 0.000 2.809 253 T HA 0.526 4.876 4.350 -0.000 0.000 0.284 253 T C -1.394 173.106 174.700 -0.334 0.000 0.992 253 T CA -0.158 61.770 62.100 -0.285 0.000 0.957 253 T CB 1.780 70.452 68.868 -0.326 0.000 0.942 253 T HN 0.398 nan 8.240 nan 0.000 0.439 254 L N 4.707 125.667 121.223 -0.438 0.000 2.262 254 L HA 0.581 4.921 4.340 -0.000 0.000 0.288 254 L C -1.311 175.184 176.870 -0.624 0.000 1.035 254 L CA -0.596 53.978 54.840 -0.444 0.000 0.820 254 L CB -0.240 41.530 42.059 -0.481 0.000 1.204 254 L HN 0.519 nan 8.230 nan 0.000 0.424 255 F N 4.737 124.514 119.950 -0.289 0.000 2.404 255 F HA 0.314 4.841 4.527 -0.000 0.000 0.359 255 F C 0.965 176.624 175.800 -0.234 0.000 1.134 255 F CA -0.283 57.586 58.000 -0.219 0.000 1.160 255 F CB -0.039 38.884 39.000 -0.129 0.000 1.186 255 F HN 0.412 nan 8.300 nan 0.000 0.526 256 H N 2.244 121.256 119.070 -0.096 0.000 2.815 256 H HA 0.275 4.831 4.556 0.000 0.000 0.350 256 H C 0.402 175.752 175.328 0.037 0.000 1.080 256 H CA -0.201 55.816 56.048 -0.052 0.000 1.433 256 H CB 0.940 30.643 29.762 -0.098 0.000 1.432 256 H HN 0.731 nan 8.280 nan 0.000 0.592 257 A N 3.257 126.164 122.820 0.145 0.000 2.448 257 A HA -0.009 4.311 4.320 -0.000 0.000 0.239 257 A C 0.667 178.326 177.584 0.126 0.000 1.080 257 A CA -0.248 51.852 52.037 0.106 0.000 0.779 257 A CB 0.135 19.181 19.000 0.077 0.000 1.026 257 A HN 0.839 nan 8.150 nan 0.000 0.499 258 Q N 0.593 120.449 119.800 0.094 0.000 2.332 258 Q HA 0.393 4.733 4.340 -0.000 0.000 0.263 258 Q C 1.209 177.258 176.000 0.081 0.000 0.979 258 Q CA 0.191 56.049 55.803 0.090 0.000 0.885 258 Q CB 0.877 29.660 28.738 0.074 0.000 1.218 258 Q HN 0.881 nan 8.270 nan 0.000 0.405 259 A N 3.419 126.285 122.820 0.076 0.000 1.881 259 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 259 A C 1.188 178.800 177.584 0.047 0.000 1.215 259 A CA 2.274 54.344 52.037 0.056 0.000 0.648 259 A CB -0.660 18.363 19.000 0.039 0.000 0.832 259 A HN 0.752 nan 8.150 nan 0.000 0.455 260 T N -0.283 114.298 114.554 0.045 0.000 2.934 260 T HA 0.547 4.897 4.350 -0.000 0.000 0.328 260 T C -2.839 171.889 174.700 0.047 0.000 1.068 260 T CA -2.063 60.061 62.100 0.041 0.000 1.018 260 T CB 1.671 70.558 68.868 0.032 0.000 1.009 260 T HN 0.198 nan 8.240 nan 0.000 0.471 261 P HA 0.241 nan 4.420 nan 0.000 0.272 261 P C 0.226 177.563 177.300 0.062 0.000 1.240 261 P CA -0.795 62.342 63.100 0.062 0.000 0.791 261 P CB 0.805 32.543 31.700 0.064 0.000 0.978 262 L N 0.924 122.194 121.223 0.079 0.000 2.490 262 L HA 0.032 4.372 4.340 -0.000 0.000 0.274 262 L C 0.327 177.234 176.870 0.061 0.000 1.201 262 L CA -0.131 54.749 54.840 0.068 0.000 0.869 262 L CB -0.181 41.939 42.059 0.101 0.000 1.123 262 L HN 0.298 nan 8.230 nan 0.000 0.484 263 E N 3.463 123.685 120.200 0.036 0.000 2.652 263 E HA -0.152 4.198 4.350 -0.000 0.000 0.255 263 E C 0.688 177.320 176.600 0.054 0.000 0.952 263 E CA 0.373 56.797 56.400 0.040 0.000 0.947 263 E CB 0.290 30.006 29.700 0.028 0.000 0.912 263 E HN 0.606 nan 8.360 nan 0.000 0.489 264 N N 3.399 122.142 118.700 0.072 0.000 2.069 264 N HA -0.259 4.481 4.740 -0.000 0.000 0.191 264 N C 1.582 177.155 175.510 0.106 0.000 1.031 264 N CA 1.387 54.495 53.050 0.098 0.000 0.852 264 N CB 0.030 38.577 38.487 0.100 0.000 1.018 264 N HN 0.461 nan 8.380 nan 0.000 0.423 265 R N 0.994 121.548 120.500 0.090 0.000 2.323 265 R HA -0.237 4.103 4.340 -0.000 0.000 0.259 265 R C 0.610 176.997 176.300 0.145 0.000 1.104 265 R CA 2.410 58.569 56.100 0.099 0.000 0.961 265 R CB -0.436 29.905 30.300 0.067 0.000 0.929 265 R HN 0.630 nan 8.270 nan 0.000 0.457 266 K N -1.528 118.905 120.400 0.055 0.000 2.536 266 K HA 0.203 4.523 4.320 -0.000 0.000 0.203 266 K C 1.248 177.669 176.600 -0.298 0.000 1.063 266 K CA -0.357 55.870 56.287 -0.099 0.000 1.063 266 K CB 0.410 32.809 32.500 -0.168 0.000 0.843 266 K HN 0.004 nan 8.250 nan 0.000 0.521 267 R N 1.038 121.488 120.500 -0.084 0.000 2.152 267 R HA -0.060 4.279 4.340 -0.000 0.000 0.232 267 R C 1.725 177.957 176.300 -0.114 0.000 1.117 267 R CA 1.885 57.986 56.100 0.001 0.000 0.981 267 R CB -0.192 30.216 30.300 0.180 0.000 0.870 267 R HN 0.565 nan 8.270 nan 0.000 0.451 268 W N 0.642 121.633 121.300 -0.516 0.000 2.392 268 W HA -0.122 4.538 4.660 -0.000 0.000 0.279 268 W C 1.135 177.412 176.519 -0.402 0.000 1.225 268 W CA 0.578 57.323 57.345 -1.001 0.000 1.233 268 W CB -0.726 27.736 29.460 -1.664 0.000 1.122 268 W HN 0.024 nan 8.180 nan 0.000 0.561 269 I N 0.637 120.406 120.570 -1.336 0.000 2.335 269 I HA -0.322 3.848 4.170 -0.000 0.000 0.251 269 I C 2.537 178.335 176.117 -0.531 0.000 1.129 269 I CA 1.712 62.305 61.300 -1.177 0.000 1.402 269 I CB -0.750 36.584 38.000 -1.111 0.000 1.069 269 I HN -0.199 nan 8.210 nan 0.000 0.424 270 F N 0.676 120.434 119.950 -0.321 0.000 2.120 270 F HA -0.245 4.281 4.527 -0.000 0.000 0.300 270 F C 2.501 178.256 175.800 -0.076 0.000 1.095 270 F CA 1.414 59.309 58.000 -0.174 0.000 1.249 270 F CB -0.700 38.234 39.000 -0.109 0.000 0.995 270 F HN 0.096 nan 8.300 nan 0.000 0.480 271 G N -0.785 108.131 108.800 0.194 0.000 2.650 271 G HA2 0.210 4.170 3.960 -0.000 0.000 0.214 271 G HA3 0.210 4.170 3.960 -0.000 0.000 0.214 271 G C 0.546 175.562 174.900 0.193 0.000 1.136 271 G CA 0.388 45.628 45.100 0.233 0.000 0.789 271 G HN 0.406 nan 8.290 nan 0.000 0.536 272 A N 0.887 123.784 122.820 0.128 0.000 2.322 272 A HA 0.636 4.956 4.320 -0.000 0.000 0.269 272 A C -2.390 175.260 177.584 0.110 0.000 1.094 272 A CA -1.229 50.894 52.037 0.143 0.000 0.807 272 A CB 0.798 19.860 19.000 0.103 0.000 1.047 272 A HN 0.134 nan 8.150 nan 0.000 0.487 273 P HA 0.356 nan 4.420 nan 0.000 0.301 273 P C -2.804 174.493 177.300 -0.005 0.000 1.348 273 P CA -1.802 61.334 63.100 0.061 0.000 0.826 273 P CB 0.761 32.497 31.700 0.059 0.000 0.945 274 P HA 0.010 nan 4.420 nan 0.000 0.264 274 P C 0.233 177.444 177.300 -0.149 0.000 1.183 274 P CA 0.149 63.124 63.100 -0.209 0.000 0.763 274 P CB 0.399 31.877 31.700 -0.371 0.000 0.807 275 A N 2.267 124.969 122.820 -0.197 0.000 2.640 275 A HA 0.572 4.892 4.320 -0.000 0.000 0.282 275 A C 0.832 178.332 177.584 -0.140 0.000 1.357 275 A CA 0.378 52.344 52.037 -0.118 0.000 0.946 275 A CB -1.027 17.934 19.000 -0.065 0.000 1.065 275 A HN 0.857 nan 8.150 nan 0.000 0.541 276 G N -0.271 108.424 108.800 -0.174 0.000 2.354 276 G HA2 0.290 4.250 3.960 -0.000 0.000 0.582 276 G HA3 0.290 4.250 3.960 -0.000 0.000 0.582 276 G C -1.091 173.681 174.900 -0.213 0.000 1.316 276 G CA -0.336 44.708 45.100 -0.093 0.000 0.995 276 G HN 0.621 nan 8.290 nan 0.000 0.573 277 E N -1.177 118.992 120.200 -0.051 0.000 2.423 277 E HA 0.800 5.150 4.350 -0.000 0.000 0.269 277 E C -1.051 175.564 176.600 0.027 0.000 0.948 277 E CA -1.157 55.203 56.400 -0.067 0.000 0.802 277 E CB 2.756 32.429 29.700 -0.044 0.000 1.339 277 E HN 0.626 nan 8.360 nan 0.000 0.445 278 I N 0.954 121.525 120.570 0.002 0.000 2.548 278 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 278 I C -0.801 175.326 176.117 0.017 0.000 1.103 278 I CA -0.661 60.663 61.300 0.039 0.000 1.049 278 I CB 2.403 40.429 38.000 0.044 0.000 1.232 278 I HN 0.399 nan 8.210 nan 0.000 0.429 279 T N 5.217 119.785 114.554 0.023 0.000 2.882 279 T HA 0.551 4.901 4.350 -0.000 0.000 0.287 279 T C -0.207 174.500 174.700 0.012 0.000 0.992 279 T CA -0.319 61.789 62.100 0.013 0.000 1.076 279 T CB 1.908 70.784 68.868 0.013 0.000 0.961 279 T HN 0.197 nan 8.240 nan 0.000 0.490 280 V N 2.617 122.536 119.914 0.007 0.000 2.876 280 V HA 0.301 4.421 4.120 -0.000 0.000 0.312 280 V C 0.062 176.158 176.094 0.002 0.000 1.085 280 V CA -0.999 61.304 62.300 0.006 0.000 0.945 280 V CB 2.394 34.220 31.823 0.005 0.000 1.017 280 V HN 0.841 nan 8.190 nan 0.000 0.428 281 D N 1.295 121.695 120.400 0.001 0.000 2.307 281 D HA -0.048 4.592 4.640 -0.000 0.000 0.234 281 D C 1.053 177.353 176.300 0.000 0.000 1.308 281 D CA 0.518 54.518 54.000 -0.001 0.000 0.886 281 D CB 0.576 41.375 40.800 -0.001 0.000 1.202 281 D HN 0.766 nan 8.370 nan 0.000 0.479 282 E N -0.535 119.664 120.200 -0.000 0.000 2.072 282 E HA -0.004 4.346 4.350 -0.000 0.000 0.190 282 E C 1.974 178.575 176.600 0.001 0.000 0.982 282 E CA 1.447 57.847 56.400 0.000 0.000 0.803 282 E CB -0.438 29.262 29.700 -0.000 0.000 0.755 282 E HN 0.536 nan 8.360 nan 0.000 0.453 283 G N -0.205 108.596 108.800 0.001 0.000 2.448 283 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.218 283 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.218 283 G C 1.541 176.443 174.900 0.003 0.000 1.135 283 G CA 0.705 45.806 45.100 0.003 0.000 0.784 283 G HN 0.381 nan 8.290 nan 0.000 0.543 284 A N 0.132 122.954 122.820 0.003 0.000 2.021 284 A HA 0.151 4.471 4.320 -0.000 0.000 0.216 284 A C 2.462 180.045 177.584 -0.001 0.000 1.163 284 A CA 1.976 54.014 52.037 0.002 0.000 0.676 284 A CB -0.505 18.498 19.000 0.005 0.000 0.818 284 A HN 0.231 nan 8.150 nan 0.000 0.453 285 T N 0.611 115.165 114.554 -0.001 0.000 2.708 285 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 285 T C 2.271 176.969 174.700 -0.004 0.000 1.037 285 T CA 1.647 63.745 62.100 -0.002 0.000 1.146 285 T CB -0.467 68.401 68.868 0.000 0.000 0.865 285 T HN 0.567 nan 8.240 nan 0.000 0.435 286 A N 1.595 124.414 122.820 -0.002 0.000 1.883 286 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 286 A C 2.663 180.243 177.584 -0.006 0.000 1.186 286 A CA 2.063 54.098 52.037 -0.003 0.000 0.624 286 A CB -1.219 17.780 19.000 -0.001 0.000 0.822 286 A HN 0.522 nan 8.150 nan 0.000 0.444 287 A N -0.265 122.551 122.820 -0.006 0.000 1.877 287 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 287 A C 2.159 179.732 177.584 -0.018 0.000 1.186 287 A CA 1.576 53.607 52.037 -0.011 0.000 0.620 287 A CB -0.602 18.394 19.000 -0.008 0.000 0.822 287 A HN 0.504 nan 8.150 nan 0.000 0.443 288 I N -0.612 119.947 120.570 -0.018 0.000 2.179 288 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 288 I C 2.334 178.436 176.117 -0.025 0.000 1.088 288 I CA 1.250 62.535 61.300 -0.026 0.000 1.357 288 I CB -0.190 37.797 38.000 -0.022 0.000 1.051 288 I HN 0.300 nan 8.210 nan 0.000 0.409 289 L N -0.526 120.687 121.223 -0.016 0.000 2.200 289 L HA -0.029 4.311 4.340 -0.000 0.000 0.200 289 L C 2.269 179.133 176.870 -0.011 0.000 1.072 289 L CA 0.928 55.760 54.840 -0.013 0.000 0.787 289 L CB -0.440 41.614 42.059 -0.007 0.000 0.957 289 L HN 0.115 nan 8.230 nan 0.000 0.459 290 E N 0.220 120.415 120.200 -0.009 0.000 2.170 290 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 290 E C 1.476 178.071 176.600 -0.008 0.000 0.981 290 E CA 0.633 57.029 56.400 -0.006 0.000 0.830 290 E CB 0.312 30.009 29.700 -0.004 0.000 0.775 290 E HN 0.334 nan 8.360 nan 0.000 0.470 291 R N -0.653 119.839 120.500 -0.013 0.000 2.565 291 R HA 0.190 4.530 4.340 -0.000 0.000 0.347 291 R C 0.472 176.759 176.300 -0.023 0.000 1.010 291 R CA 0.347 56.438 56.100 -0.014 0.000 1.126 291 R CB 1.273 31.566 30.300 -0.012 0.000 1.331 291 R HN 0.119 nan 8.270 nan 0.000 0.552 292 G N 2.070 110.854 108.800 -0.028 0.000 2.390 292 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.299 292 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.299 292 G C -0.032 174.832 174.900 -0.060 0.000 1.002 292 G CA 0.662 45.737 45.100 -0.042 0.000 0.979 292 G HN 0.310 nan 8.290 nan 0.000 0.513 293 S N -0.709 114.958 115.700 -0.055 0.000 2.645 293 S HA 0.653 5.123 4.470 -0.000 0.000 0.266 293 S C 0.838 175.379 174.600 -0.097 0.000 1.258 293 S CA -0.280 57.879 58.200 -0.068 0.000 0.990 293 S CB 1.450 64.626 63.200 -0.040 0.000 0.967 293 S HN 0.471 nan 8.310 nan 0.000 0.556 294 S N 0.848 116.474 115.700 -0.123 0.000 2.610 294 S HA 0.362 4.832 4.470 -0.000 0.000 0.273 294 S C -0.286 174.290 174.600 -0.040 0.000 1.274 294 S CA -0.656 57.468 58.200 -0.127 0.000 1.023 294 S CB 0.486 63.570 63.200 -0.194 0.000 0.962 294 S HN 0.491 nan 8.310 nan 0.000 0.523 295 L N 3.448 124.663 121.223 -0.013 0.000 2.367 295 L HA 0.423 4.763 4.340 -0.000 0.000 0.275 295 L C -0.912 175.985 176.870 0.045 0.000 1.129 295 L CA 0.420 55.270 54.840 0.016 0.000 0.839 295 L CB -0.143 41.928 42.059 0.021 0.000 1.133 295 L HN 0.534 nan 8.230 nan 0.000 0.453 296 L N 7.186 128.434 121.223 0.042 0.000 2.334 296 L HA 0.507 4.847 4.340 -0.000 0.000 0.270 296 L C -1.282 175.613 176.870 0.042 0.000 1.018 296 L CA -1.657 53.217 54.840 0.057 0.000 0.811 296 L CB 1.484 43.579 42.059 0.060 0.000 1.271 296 L HN 0.507 nan 8.230 nan 0.000 0.443 297 P HA -0.144 nan 4.420 nan 0.000 0.218 297 P C 1.019 178.319 177.300 -0.001 0.000 1.149 297 P CA 1.215 64.315 63.100 0.001 0.000 0.817 297 P CB 0.254 31.929 31.700 -0.043 0.000 0.785 298 K N -0.136 120.268 120.400 0.006 0.000 2.081 298 K HA -0.199 4.121 4.320 -0.000 0.000 0.222 298 K C 2.293 178.878 176.600 -0.025 0.000 1.055 298 K CA 2.242 58.517 56.287 -0.020 0.000 0.954 298 K CB -1.253 31.277 32.500 0.051 0.000 0.732 298 K HN 0.247 nan 8.250 nan 0.000 0.458 299 G N 0.022 108.822 108.800 0.000 0.000 2.985 299 G HA2 0.093 4.053 3.960 -0.000 0.000 0.209 299 G HA3 0.093 4.053 3.960 -0.000 0.000 0.209 299 G C 0.360 175.259 174.900 -0.001 0.000 1.165 299 G CA -0.334 44.765 45.100 -0.001 0.000 0.776 299 G HN 0.112 nan 8.290 nan 0.000 0.541 300 I N 1.357 121.928 120.570 0.002 0.000 2.505 300 I HA 0.092 4.262 4.170 -0.000 0.000 0.287 300 I C 1.109 177.227 176.117 0.002 0.000 1.104 300 I CA -0.333 60.973 61.300 0.009 0.000 1.387 300 I CB 1.391 39.402 38.000 0.019 0.000 1.404 300 I HN -0.066 nan 8.210 nan 0.000 0.528 301 K N 3.899 124.302 120.400 0.004 0.000 2.242 301 K HA 0.121 4.441 4.320 -0.000 0.000 0.200 301 K C 0.390 176.994 176.600 0.006 0.000 1.050 301 K CA 0.536 56.822 56.287 -0.001 0.000 0.981 301 K CB 0.241 32.740 32.500 -0.001 0.000 0.795 301 K HN 0.751 nan 8.250 nan 0.000 0.477 302 S N -0.762 114.948 115.700 0.017 0.000 2.543 302 S HA 0.479 4.949 4.470 -0.000 0.000 0.274 302 S C -0.849 173.777 174.600 0.043 0.000 1.149 302 S CA -1.029 57.184 58.200 0.023 0.000 0.866 302 S CB 1.924 65.135 63.200 0.019 0.000 1.111 302 S HN -0.183 nan 8.310 nan 0.000 0.457 303 V N 1.692 121.637 119.914 0.051 0.000 2.604 303 V HA 0.759 4.879 4.120 -0.000 0.000 0.305 303 V C -0.357 175.792 176.094 0.092 0.000 1.043 303 V CA -0.411 61.945 62.300 0.094 0.000 0.888 303 V CB 1.962 33.835 31.823 0.084 0.000 0.995 303 V HN 1.054 nan 8.190 nan 0.000 0.429 304 T N 2.912 117.557 114.554 0.153 0.000 2.824 304 T HA 0.799 5.149 4.350 -0.000 0.000 0.282 304 T C 0.170 175.002 174.700 0.220 0.000 0.993 304 T CA 0.306 62.484 62.100 0.131 0.000 0.967 304 T CB 1.417 70.339 68.868 0.089 0.000 0.960 304 T HN 1.607 nan 8.240 nan 0.000 0.441 305 G N 3.095 111.977 108.800 0.136 0.000 2.710 305 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.668 305 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.668 305 G C -1.318 173.629 174.900 0.078 0.000 1.320 305 G CA -1.073 44.121 45.100 0.157 0.000 0.860 305 G HN 0.696 nan 8.290 nan 0.000 0.538 306 N N 0.435 119.186 118.700 0.085 0.000 2.446 306 N HA 0.751 5.491 4.740 -0.000 0.000 0.265 306 N C -0.503 175.056 175.510 0.081 0.000 0.975 306 N CA 0.055 53.084 53.050 -0.034 0.000 0.928 306 N CB 1.151 39.631 38.487 -0.011 0.000 1.160 306 N HN 0.715 nan 8.380 nan 0.000 0.495 307 F N -1.362 118.603 119.950 0.025 0.000 2.662 307 F HA 0.683 5.210 4.527 -0.000 0.000 0.312 307 F C -0.405 175.413 175.800 0.029 0.000 1.113 307 F CA -1.006 57.007 58.000 0.023 0.000 0.951 307 F CB 0.914 39.925 39.000 0.017 0.000 1.344 307 F HN 0.006 nan 8.300 nan 0.000 0.462 308 S N -0.112 115.752 115.700 0.273 0.000 2.664 308 S HA 0.612 5.082 4.470 -0.000 0.000 0.304 308 S C -0.747 173.952 174.600 0.165 0.000 1.099 308 S CA -1.213 57.071 58.200 0.140 0.000 1.003 308 S CB 1.563 64.804 63.200 0.068 0.000 1.092 308 S HN 0.883 nan 8.310 nan 0.000 0.525 309 R N -0.029 120.502 120.500 0.051 0.000 2.640 309 R HA 0.437 4.777 4.340 -0.000 0.000 0.270 309 R C 1.028 177.304 176.300 -0.040 0.000 1.024 309 R CA 0.645 56.722 56.100 -0.038 0.000 1.085 309 R CB -0.515 29.623 30.300 -0.270 0.000 0.963 309 R HN 0.941 nan 8.270 nan 0.000 0.426 310 G N 1.065 109.847 108.800 -0.031 0.000 2.299 310 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.237 310 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.237 310 G C -0.131 174.803 174.900 0.057 0.000 1.027 310 G CA 0.296 45.395 45.100 -0.002 0.000 0.619 310 G HN 0.714 nan 8.290 nan 0.000 0.513 311 E N 0.373 120.613 120.200 0.067 0.000 2.392 311 E HA 0.444 4.794 4.350 -0.000 0.000 0.259 311 E C 0.173 176.777 176.600 0.007 0.000 1.108 311 E CA -0.247 56.192 56.400 0.064 0.000 0.916 311 E CB 1.748 31.496 29.700 0.080 0.000 0.989 311 E HN 0.161 nan 8.360 nan 0.000 0.432 312 V N 3.271 123.177 119.914 -0.013 0.000 2.567 312 V HA 0.359 4.479 4.120 -0.000 0.000 0.289 312 V C 0.323 176.263 176.094 -0.256 0.000 1.049 312 V CA -0.124 62.109 62.300 -0.111 0.000 0.969 312 V CB 0.537 32.303 31.823 -0.095 0.000 0.995 312 V HN 0.480 nan 8.190 nan 0.000 0.471 313 I N 1.333 121.705 120.570 -0.331 0.000 3.095 313 I HA 0.673 4.843 4.170 -0.000 0.000 0.310 313 I C -0.464 175.395 176.117 -0.430 0.000 1.196 313 I CA -1.197 59.829 61.300 -0.457 0.000 0.985 313 I CB 2.086 39.699 38.000 -0.644 0.000 1.250 313 I HN 0.433 nan 8.210 nan 0.000 0.446 314 R N 2.391 122.632 120.500 -0.432 0.000 2.349 314 R HA 0.670 5.010 4.340 -0.000 0.000 0.299 314 R C -1.304 174.881 176.300 -0.192 0.000 1.027 314 R CA -0.596 55.263 56.100 -0.402 0.000 0.958 314 R CB 1.069 31.163 30.300 -0.343 0.000 1.047 314 R HN 0.693 nan 8.270 nan 0.000 0.468 315 I N 4.176 124.682 120.570 -0.108 0.000 2.330 315 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 315 I C -0.306 175.800 176.117 -0.018 0.000 1.001 315 I CA -0.688 60.584 61.300 -0.047 0.000 1.193 315 I CB 1.509 39.492 38.000 -0.028 0.000 1.345 315 I HN 0.531 nan 8.210 nan 0.000 0.461 316 C N 5.534 124.826 119.300 -0.014 0.000 2.370 316 C HA 0.400 4.860 4.460 -0.000 0.000 0.354 316 C C 0.490 175.482 174.990 0.003 0.000 1.218 316 C CA -0.580 58.438 59.018 -0.001 0.000 2.154 316 C CB 0.713 28.453 27.740 -0.001 0.000 2.391 316 C HN 0.820 nan 8.230 nan 0.000 0.540 317 N N 1.897 120.601 118.700 0.006 0.000 2.458 317 N HA 0.263 5.003 4.740 -0.000 0.000 0.271 317 N C 0.535 176.048 175.510 0.005 0.000 1.210 317 N CA -0.671 52.382 53.050 0.005 0.000 0.978 317 N CB 0.271 38.762 38.487 0.005 0.000 1.206 317 N HN 0.605 nan 8.380 nan 0.000 0.536 318 L N -0.267 120.959 121.223 0.004 0.000 2.127 318 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 318 L C 1.731 178.604 176.870 0.005 0.000 1.089 318 L CA 1.551 56.394 54.840 0.004 0.000 0.757 318 L CB -0.455 41.606 42.059 0.003 0.000 0.899 318 L HN 0.615 nan 8.230 nan 0.000 0.434 319 E N -0.193 120.010 120.200 0.006 0.000 2.265 319 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 319 E C 1.560 178.165 176.600 0.008 0.000 0.996 319 E CA 1.038 57.442 56.400 0.006 0.000 0.832 319 E CB -0.092 29.612 29.700 0.007 0.000 0.756 319 E HN 0.524 nan 8.360 nan 0.000 0.491 320 G N 0.160 108.965 108.800 0.008 0.000 2.192 320 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.193 320 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.193 320 G C 0.182 175.089 174.900 0.012 0.000 0.999 320 G CA -0.154 44.952 45.100 0.010 0.000 0.659 320 G HN 0.167 nan 8.290 nan 0.000 0.503 321 R N 1.149 121.657 120.500 0.012 0.000 2.340 321 R HA 0.345 4.685 4.340 -0.000 0.000 0.300 321 R C -0.779 175.532 176.300 0.020 0.000 1.069 321 R CA -0.422 55.688 56.100 0.016 0.000 0.984 321 R CB 0.452 30.760 30.300 0.014 0.000 1.003 321 R HN 0.101 nan 8.270 nan 0.000 0.459 322 D N 5.730 126.149 120.400 0.031 0.000 2.357 322 D HA -0.036 4.604 4.640 -0.000 0.000 0.265 322 D C 1.266 177.596 176.300 0.051 0.000 1.334 322 D CA -0.083 53.948 54.000 0.051 0.000 0.984 322 D CB 0.244 41.098 40.800 0.090 0.000 1.077 322 D HN 0.635 nan 8.370 nan 0.000 0.514 323 I N 1.014 121.606 120.570 0.037 0.000 3.427 323 I HA 0.431 4.601 4.170 -0.000 0.000 0.288 323 I C 0.584 176.716 176.117 0.025 0.000 1.249 323 I CA -0.243 61.071 61.300 0.023 0.000 1.421 323 I CB 0.196 38.201 38.000 0.009 0.000 1.086 323 I HN 0.279 nan 8.210 nan 0.000 0.448 324 A N -0.004 122.854 122.820 0.063 0.000 2.597 324 A HA 0.605 4.925 4.320 -0.000 0.000 0.292 324 A C -1.495 176.193 177.584 0.172 0.000 1.057 324 A CA -0.499 51.575 52.037 0.063 0.000 0.674 324 A CB 0.727 19.724 19.000 -0.006 0.000 1.278 324 A HN 0.357 nan 8.150 nan 0.000 0.416 325 H N -0.465 118.515 119.070 -0.149 0.000 2.538 325 H HA 0.671 5.227 4.556 -0.000 0.000 0.353 325 H C 0.151 175.349 175.328 -0.216 0.000 1.109 325 H CA -0.226 55.713 56.048 -0.181 0.000 1.192 325 H CB 2.277 31.912 29.762 -0.211 0.000 1.555 325 H HN 1.200 nan 8.280 nan 0.000 0.518 326 G N 0.913 109.640 108.800 -0.121 0.000 2.576 326 G HA2 0.306 4.266 3.960 -0.000 0.000 0.290 326 G HA3 0.306 4.266 3.960 -0.000 0.000 0.290 326 G C -1.410 173.419 174.900 -0.119 0.000 1.442 326 G CA -0.616 44.402 45.100 -0.137 0.000 0.792 326 G HN 0.430 nan 8.290 nan 0.000 0.491 327 V N 1.133 121.005 119.914 -0.070 0.000 2.455 327 V HA 0.416 4.536 4.120 -0.000 0.000 0.273 327 V C 1.021 177.124 176.094 0.015 0.000 1.045 327 V CA -0.169 62.126 62.300 -0.008 0.000 0.976 327 V CB 1.192 33.050 31.823 0.058 0.000 0.993 327 V HN 0.738 nan 8.190 nan 0.000 0.475 328 S N 5.448 121.159 115.700 0.018 0.000 2.505 328 S HA 0.202 4.672 4.470 -0.000 0.000 0.276 328 S C 1.321 175.973 174.600 0.087 0.000 1.274 328 S CA -0.617 57.641 58.200 0.096 0.000 1.053 328 S CB 0.260 63.569 63.200 0.181 0.000 0.919 328 S HN 0.659 nan 8.310 nan 0.000 0.490 329 R N 3.113 123.676 120.500 0.105 0.000 2.193 329 R HA 0.081 4.421 4.340 -0.000 0.000 0.213 329 R C -0.329 175.805 176.300 -0.277 0.000 1.055 329 R CA 0.961 57.018 56.100 -0.072 0.000 0.995 329 R CB -0.215 30.081 30.300 -0.007 0.000 0.893 329 R HN 0.645 nan 8.270 nan 0.000 0.459 330 Y N 0.079 120.446 120.300 0.112 0.000 2.598 330 Y HA 0.182 4.732 4.550 -0.000 0.000 0.340 330 Y C 0.430 176.415 175.900 0.141 0.000 1.038 330 Y CA -1.731 56.465 58.100 0.159 0.000 1.100 330 Y CB 0.784 39.369 38.460 0.209 0.000 1.281 330 Y HN 0.030 nan 8.280 nan 0.000 0.488 331 N N -1.325 117.544 118.700 0.281 0.000 2.467 331 N HA 0.152 4.892 4.740 -0.000 0.000 0.262 331 N C 0.729 176.190 175.510 -0.082 0.000 1.234 331 N CA 0.172 53.274 53.050 0.087 0.000 0.952 331 N CB 0.990 39.514 38.487 0.061 0.000 1.158 331 N HN 0.624 nan 8.380 nan 0.000 0.463 332 S N 0.334 115.710 115.700 -0.540 0.000 2.370 332 S HA -0.256 4.214 4.470 -0.000 0.000 0.226 332 S C 0.837 175.264 174.600 -0.287 0.000 1.033 332 S CA 1.580 59.319 58.200 -0.767 0.000 1.011 332 S CB -0.812 61.621 63.200 -1.278 0.000 0.852 332 S HN 0.731 nan 8.310 nan 0.000 0.457 333 D N 2.637 122.928 120.400 -0.182 0.000 2.144 333 D HA 0.097 4.737 4.640 -0.000 0.000 0.199 333 D C 2.169 178.446 176.300 -0.038 0.000 0.984 333 D CA 1.253 55.205 54.000 -0.081 0.000 0.834 333 D CB -0.349 40.429 40.800 -0.036 0.000 0.955 333 D HN 0.594 nan 8.370 nan 0.000 0.465 334 A N 0.249 123.079 122.820 0.016 0.000 1.929 334 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 334 A C 2.085 179.625 177.584 -0.073 0.000 1.176 334 A CA 0.581 52.634 52.037 0.027 0.000 0.628 334 A CB -0.573 18.574 19.000 0.244 0.000 0.816 334 A HN 0.174 nan 8.150 nan 0.000 0.444 335 L N -0.919 120.281 121.223 -0.038 0.000 2.141 335 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 335 L C 2.835 179.673 176.870 -0.054 0.000 1.094 335 L CA 1.027 55.835 54.840 -0.052 0.000 0.763 335 L CB -0.372 41.717 42.059 0.049 0.000 0.908 335 L HN 0.378 nan 8.230 nan 0.000 0.437 336 R N -0.306 120.164 120.500 -0.051 0.000 2.081 336 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 336 R C 2.348 178.619 176.300 -0.048 0.000 1.131 336 R CA 1.200 57.277 56.100 -0.038 0.000 0.960 336 R CB -0.222 30.054 30.300 -0.040 0.000 0.856 336 R HN 0.349 nan 8.270 nan 0.000 0.436 337 R N 0.631 121.080 120.500 -0.085 0.000 2.148 337 R HA -0.019 4.321 4.340 -0.000 0.000 0.223 337 R C 2.203 178.385 176.300 -0.197 0.000 1.088 337 R CA 1.121 57.145 56.100 -0.126 0.000 0.985 337 R CB -0.079 30.136 30.300 -0.142 0.000 0.880 337 R HN 0.379 nan 8.270 nan 0.000 0.451 338 I N -2.934 117.526 120.570 -0.183 0.000 3.968 338 I HA 0.318 4.488 4.170 -0.000 0.000 0.328 338 I C 0.492 176.600 176.117 -0.015 0.000 1.290 338 I CA -0.426 60.761 61.300 -0.189 0.000 1.163 338 I CB 0.244 38.073 38.000 -0.285 0.000 1.024 338 I HN -0.216 nan 8.210 nan 0.000 0.413 339 A N 1.913 124.736 122.820 0.005 0.000 2.548 339 A HA 0.410 4.730 4.320 -0.000 0.000 0.247 339 A C 1.523 179.153 177.584 0.076 0.000 1.067 339 A CA 0.786 52.840 52.037 0.029 0.000 0.757 339 A CB -0.690 18.318 19.000 0.013 0.000 0.996 339 A HN 1.129 nan 8.150 nan 0.000 0.504 340 G N 1.715 110.506 108.800 -0.015 0.000 2.176 340 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.253 340 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.253 340 G C 0.196 174.902 174.900 -0.324 0.000 0.979 340 G CA 0.492 45.504 45.100 -0.147 0.000 0.641 340 G HN 1.058 nan 8.290 nan 0.000 0.530 341 H N -0.028 118.930 119.070 -0.186 0.000 2.567 341 H HA 0.466 5.022 4.556 -0.000 0.000 0.345 341 H C 0.217 175.419 175.328 -0.210 0.000 1.169 341 H CA -0.768 55.138 56.048 -0.237 0.000 1.227 341 H CB 1.089 30.764 29.762 -0.144 0.000 1.607 341 H HN 0.282 nan 8.280 nan 0.000 0.534 342 H N 0.081 119.201 119.070 0.085 0.000 2.597 342 H HA 0.048 4.604 4.556 -0.000 0.000 0.370 342 H C 0.922 176.274 175.328 0.040 0.000 1.281 342 H CA -0.182 55.892 56.048 0.042 0.000 1.422 342 H CB 0.964 30.741 29.762 0.026 0.000 1.524 342 H HN 0.571 nan 8.280 nan 0.000 0.607 343 S N 0.448 116.256 115.700 0.180 0.000 2.428 343 S HA -0.117 4.353 4.470 -0.000 0.000 0.230 343 S C 1.764 176.413 174.600 0.081 0.000 1.014 343 S CA 0.919 59.181 58.200 0.105 0.000 0.957 343 S CB 0.008 63.266 63.200 0.096 0.000 0.784 343 S HN 0.516 nan 8.310 nan 0.000 0.499 344 Q N 1.053 120.904 119.800 0.086 0.000 2.369 344 Q HA 0.020 4.360 4.340 -0.000 0.000 0.206 344 Q C 1.449 177.474 176.000 0.042 0.000 0.963 344 Q CA 0.764 56.600 55.803 0.055 0.000 0.894 344 Q CB -0.144 28.622 28.738 0.046 0.000 0.965 344 Q HN 0.588 nan 8.270 nan 0.000 0.475 345 E N 0.183 120.415 120.200 0.054 0.000 2.478 345 E HA 0.026 4.376 4.350 -0.000 0.000 0.194 345 E C 1.434 177.995 176.600 -0.065 0.000 1.045 345 E CA 0.036 56.444 56.400 0.013 0.000 0.868 345 E CB 0.120 29.860 29.700 0.066 0.000 0.885 345 E HN 0.375 nan 8.360 nan 0.000 0.505 346 I N 1.500 122.035 120.570 -0.058 0.000 2.163 346 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 346 I C 2.166 178.199 176.117 -0.140 0.000 1.085 346 I CA 1.472 62.700 61.300 -0.121 0.000 1.347 346 I CB -0.116 37.843 38.000 -0.069 0.000 1.044 346 I HN 0.055 nan 8.210 nan 0.000 0.408 347 D N 0.597 120.947 120.400 -0.083 0.000 2.117 347 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 347 D C 2.161 178.400 176.300 -0.101 0.000 0.982 347 D CA 1.312 55.258 54.000 -0.089 0.000 0.828 347 D CB 0.058 40.834 40.800 -0.041 0.000 0.967 347 D HN 0.298 nan 8.370 nan 0.000 0.464 348 A N -0.179 122.592 122.820 -0.082 0.000 1.972 348 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 348 A C 2.254 179.769 177.584 -0.115 0.000 1.169 348 A CA 0.949 52.940 52.037 -0.078 0.000 0.635 348 A CB -0.568 18.400 19.000 -0.053 0.000 0.810 348 A HN 0.337 nan 8.150 nan 0.000 0.446 349 I N -0.958 119.511 120.570 -0.168 0.000 2.270 349 I HA -0.131 4.039 4.170 -0.000 0.000 0.239 349 I C 2.199 178.182 176.117 -0.223 0.000 1.080 349 I CA 0.965 62.135 61.300 -0.217 0.000 1.383 349 I CB -0.189 37.621 38.000 -0.317 0.000 1.097 349 I HN 0.228 nan 8.210 nan 0.000 0.420 350 L N -0.264 120.777 121.223 -0.302 0.000 2.270 350 L HA 0.160 4.500 4.340 -0.000 0.000 0.210 350 L C 1.874 178.532 176.870 -0.354 0.000 1.104 350 L CA 0.904 55.478 54.840 -0.443 0.000 0.804 350 L CB -0.424 41.128 42.059 -0.844 0.000 0.937 350 L HN 0.553 nan 8.230 nan 0.000 0.450 351 G N -0.518 108.145 108.800 -0.227 0.000 2.383 351 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.229 351 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.229 351 G C 0.269 175.155 174.900 -0.023 0.000 1.089 351 G CA 0.362 45.414 45.100 -0.080 0.000 0.640 351 G HN 0.393 nan 8.290 nan 0.000 0.510 352 Y N -0.547 119.723 120.300 -0.050 0.000 2.782 352 Y HA 0.923 5.473 4.550 -0.000 0.000 0.329 352 Y C 0.201 176.036 175.900 -0.107 0.000 1.192 352 Y CA -0.942 57.091 58.100 -0.113 0.000 1.216 352 Y CB 0.974 39.336 38.460 -0.164 0.000 1.447 352 Y HN 0.287 nan 8.280 nan 0.000 0.616 353 E N -0.927 119.278 120.200 0.009 0.000 2.401 353 E HA 0.274 4.624 4.350 -0.000 0.000 0.280 353 E C -2.372 174.033 176.600 -0.324 0.000 1.039 353 E CA -0.739 55.655 56.400 -0.009 0.000 0.814 353 E CB 2.101 31.804 29.700 0.004 0.000 1.275 353 E HN 0.841 nan 8.360 nan 0.000 0.448 354 Y N 0.610 120.984 120.300 0.123 0.000 2.810 354 Y HA 0.353 4.903 4.550 -0.000 0.000 0.272 354 Y C 0.353 176.244 175.900 -0.016 0.000 0.938 354 Y CA 0.134 58.173 58.100 -0.102 0.000 1.129 354 Y CB 1.432 39.607 38.460 -0.475 0.000 1.192 354 Y HN 0.869 nan 8.280 nan 0.000 0.630 355 G N 1.959 110.871 108.800 0.187 0.000 2.782 355 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.228 355 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.228 355 G C -2.237 172.811 174.900 0.248 0.000 1.372 355 G CA -0.400 44.806 45.100 0.177 0.000 0.862 355 G HN 0.203 nan 8.290 nan 0.000 0.547 356 P HA 0.340 nan 4.420 nan 0.000 0.261 356 P C 0.123 177.540 177.300 0.194 0.000 1.268 356 P CA 0.315 63.521 63.100 0.177 0.000 0.833 356 P CB 0.642 32.418 31.700 0.127 0.000 1.231 357 V N 0.625 120.692 119.914 0.255 0.000 2.487 357 V HA 0.476 4.596 4.120 -0.000 0.000 0.298 357 V C 1.417 177.693 176.094 0.305 0.000 1.028 357 V CA -0.234 62.206 62.300 0.233 0.000 0.860 357 V CB 1.492 33.458 31.823 0.239 0.000 0.991 357 V HN -0.047 nan 8.190 nan 0.000 0.427 358 A N 4.990 127.947 122.820 0.228 0.000 1.855 358 A HA 0.158 4.478 4.320 -0.000 0.000 0.215 358 A C 0.708 178.421 177.584 0.214 0.000 1.191 358 A CA 1.185 53.372 52.037 0.251 0.000 0.613 358 A CB 0.107 19.192 19.000 0.141 0.000 0.829 358 A HN 0.683 nan 8.150 nan 0.000 0.442 359 V N 0.287 120.285 119.914 0.140 0.000 2.569 359 V HA 0.269 4.389 4.120 -0.000 0.000 0.301 359 V C -0.623 175.528 176.094 0.095 0.000 1.044 359 V CA -0.802 61.559 62.300 0.102 0.000 0.874 359 V CB 1.458 33.307 31.823 0.043 0.000 1.002 359 V HN 0.568 nan 8.190 nan 0.000 0.424 360 H N 4.712 123.799 119.070 0.029 0.000 2.562 360 H HA 0.245 4.801 4.556 -0.000 0.000 0.352 360 H C 1.295 176.621 175.328 -0.003 0.000 1.125 360 H CA -0.137 55.923 56.048 0.021 0.000 1.379 360 H CB 1.499 31.275 29.762 0.023 0.000 1.464 360 H HN 0.785 nan 8.280 nan 0.000 0.563 361 R N 2.161 122.397 120.500 -0.439 0.000 2.193 361 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 361 R C 0.043 176.309 176.300 -0.057 0.000 1.110 361 R CA 1.575 57.544 56.100 -0.218 0.000 0.988 361 R CB 0.130 30.275 30.300 -0.258 0.000 0.871 361 R HN 0.447 nan 8.270 nan 0.000 0.458 362 D N 0.881 121.362 120.400 0.135 0.000 2.340 362 D HA -0.013 4.627 4.640 -0.000 0.000 0.220 362 D C -0.112 176.243 176.300 0.092 0.000 1.039 362 D CA 0.602 54.696 54.000 0.156 0.000 0.866 362 D CB 0.230 41.182 40.800 0.254 0.000 0.913 362 D HN 0.321 nan 8.370 nan 0.000 0.523 363 D N 0.431 120.878 120.400 0.079 0.000 2.788 363 D HA 0.162 4.802 4.640 -0.000 0.000 0.289 363 D C -0.056 176.192 176.300 -0.088 0.000 1.340 363 D CA -0.045 53.957 54.000 0.003 0.000 0.831 363 D CB 1.018 41.852 40.800 0.057 0.000 1.103 363 D HN 0.126 nan 8.370 nan 0.000 0.476 364 M N 1.155 120.682 119.600 -0.121 0.000 2.378 364 M HA 0.406 4.886 4.480 -0.000 0.000 0.289 364 M C -1.902 174.275 176.300 -0.204 0.000 1.136 364 M CA -0.516 54.695 55.300 -0.148 0.000 0.917 364 M CB 2.700 35.243 32.600 -0.094 0.000 1.669 364 M HN -0.206 nan 8.290 nan 0.000 0.461 365 I N 2.689 123.105 120.570 -0.256 0.000 2.362 365 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 365 I C 0.329 176.328 176.117 -0.196 0.000 0.994 365 I CA -0.458 60.655 61.300 -0.313 0.000 1.158 365 I CB 2.092 39.725 38.000 -0.610 0.000 1.315 365 I HN 0.614 nan 8.210 nan 0.000 0.451 366 T N 5.462 119.936 114.554 -0.134 0.000 2.770 366 T HA 0.527 4.877 4.350 -0.000 0.000 0.281 366 T C 0.233 174.899 174.700 -0.057 0.000 0.981 366 T CA 0.104 62.160 62.100 -0.074 0.000 0.955 366 T CB 0.534 69.372 68.868 -0.050 0.000 1.060 366 T HN 0.692 nan 8.240 nan 0.000 0.531 367 R N 0.000 120.483 120.500 -0.029 0.000 2.786 367 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 367 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 367 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 367 R HN 0.000 nan 8.270 nan 0.000 0.535