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 1cgs_1_H DATA FIRST_RESID 1 DATA SEQUENCE RVQLLESGAE LMKPGASVQI ScKATGYTFS EYWIEWVKER PGHGLEWIGE DATA SEQUENCE ILPGSGRTNY REKFKGKATF TADTSSNTAY MQLSSLTSED SAVYYcTRGY DATA SEQUENCE SSMDYWGQGT SVTVSAAKTT PPSVYPLAPG CGDTTGSSVT LGcLVKGYFP DATA SEQUENCE ESVTVTWNSG SLSSSVHTFP ALLQSGLYTM SSSVTVPSST WPSQTVTcSV DATA SEQUENCE AHPASSTTVD KKLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.118 176.300 -0.304 0.000 0.893 1 R CA 0.000 55.974 56.100 -0.210 0.000 0.921 1 R CB 0.000 30.193 30.300 -0.179 0.000 0.687 2 V N 1.133 120.768 119.914 -0.465 0.000 2.686 2 V HA 0.591 4.708 4.120 -0.005 0.000 0.295 2 V C -0.247 175.570 176.094 -0.462 0.000 1.055 2 V CA -0.185 61.751 62.300 -0.607 0.000 1.050 2 V CB 1.282 32.602 31.823 -0.838 0.000 0.984 2 V HN 0.405 nan 8.190 nan 0.000 0.482 3 Q N 2.674 122.224 119.800 -0.416 0.000 2.421 3 Q HA 0.666 5.003 4.340 -0.005 0.000 0.280 3 Q C -1.988 173.877 176.000 -0.226 0.000 1.085 3 Q CA -0.976 54.677 55.803 -0.249 0.000 0.807 3 Q CB 2.361 30.986 28.738 -0.188 0.000 1.405 3 Q HN 0.740 nan 8.270 nan 0.000 0.419 4 L N 3.595 124.746 121.223 -0.120 0.000 2.446 4 L HA 0.522 4.859 4.340 -0.005 0.000 0.268 4 L C -1.068 175.782 176.870 -0.034 0.000 0.975 4 L CA -0.166 54.624 54.840 -0.084 0.000 0.848 4 L CB 1.215 43.243 42.059 -0.051 0.000 1.225 4 L HN 0.607 nan 8.230 nan 0.000 0.410 5 L N 2.708 123.912 121.223 -0.032 0.000 2.334 5 L HA 0.598 4.935 4.340 -0.005 0.000 0.273 5 L C 0.201 177.095 176.870 0.040 0.000 1.013 5 L CA -0.572 54.272 54.840 0.006 0.000 0.816 5 L CB 2.556 44.611 42.059 -0.008 0.000 1.278 5 L HN 0.547 nan 8.230 nan 0.000 0.431 6 E N 0.619 120.865 120.200 0.077 0.000 2.263 6 E HA 0.404 4.751 4.350 -0.005 0.000 0.264 6 E C -0.812 175.854 176.600 0.111 0.000 0.923 6 E CA -0.773 55.697 56.400 0.117 0.000 0.802 6 E CB 2.091 31.889 29.700 0.162 0.000 1.228 6 E HN 0.637 nan 8.360 nan 0.000 0.417 7 S N 0.065 115.843 115.700 0.130 0.000 2.596 7 S HA 0.318 4.785 4.470 -0.005 0.000 0.260 7 S C 0.559 175.220 174.600 0.100 0.000 1.336 7 S CA -0.628 57.638 58.200 0.110 0.000 0.993 7 S CB 0.665 63.939 63.200 0.123 0.000 0.923 7 S HN 0.603 nan 8.310 nan 0.000 0.567 8 G N -0.409 108.439 108.800 0.080 0.000 2.377 8 G HA2 0.557 4.514 3.960 -0.005 0.000 0.299 8 G HA3 0.557 4.514 3.960 -0.005 0.000 0.299 8 G C 0.178 175.121 174.900 0.071 0.000 1.150 8 G CA -0.579 44.564 45.100 0.072 0.000 0.847 8 G HN 1.242 nan 8.290 nan 0.000 0.501 9 A N 1.940 124.805 122.820 0.075 0.000 2.615 9 A HA 0.195 4.512 4.320 -0.005 0.000 0.240 9 A C 0.516 178.136 177.584 0.061 0.000 1.003 9 A CA 0.885 52.967 52.037 0.075 0.000 0.778 9 A CB -0.053 18.988 19.000 0.069 0.000 0.907 9 A HN 0.717 nan 8.150 nan 0.000 0.507 10 E N 0.294 120.533 120.200 0.066 0.000 2.320 10 E HA 0.674 5.021 4.350 -0.005 0.000 0.264 10 E C -1.185 175.456 176.600 0.069 0.000 0.923 10 E CA -0.764 55.670 56.400 0.057 0.000 0.796 10 E CB 1.672 31.400 29.700 0.047 0.000 1.262 10 E HN 0.599 nan 8.360 nan 0.000 0.428 11 L N 1.346 122.611 121.223 0.069 0.000 2.342 11 L HA 0.546 4.883 4.340 -0.005 0.000 0.276 11 L C -0.667 176.257 176.870 0.090 0.000 0.997 11 L CA -0.581 54.320 54.840 0.101 0.000 0.838 11 L CB 0.567 42.693 42.059 0.110 0.000 1.224 11 L HN 0.280 nan 8.230 nan 0.000 0.416 12 M N 3.577 123.229 119.600 0.086 0.000 2.528 12 M HA 0.488 4.965 4.480 -0.005 0.000 0.321 12 M C -0.299 176.031 176.300 0.049 0.000 1.153 12 M CA -0.815 54.518 55.300 0.055 0.000 0.951 12 M CB 2.591 35.210 32.600 0.033 0.000 1.705 12 M HN 0.509 nan 8.290 nan 0.000 0.451 13 K N 1.395 121.812 120.400 0.029 0.000 2.126 13 K HA 0.590 4.907 4.320 -0.005 0.000 0.257 13 K C -2.925 173.675 176.600 -0.001 0.000 1.007 13 K CA -1.557 54.736 56.287 0.010 0.000 0.928 13 K CB -0.427 32.076 32.500 0.004 0.000 1.013 13 K HN 0.225 nan 8.250 nan 0.000 0.473 14 P HA 0.074 nan 4.420 nan 0.000 0.270 14 P C 0.735 178.022 177.300 -0.022 0.000 1.223 14 P CA 1.074 64.162 63.100 -0.020 0.000 0.785 14 P CB 0.463 32.145 31.700 -0.029 0.000 0.923 15 G N 0.886 109.670 108.800 -0.027 0.000 5.045 15 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.229 15 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.229 15 G C 0.520 175.401 174.900 -0.031 0.000 1.440 15 G CA 0.089 45.171 45.100 -0.031 0.000 0.936 15 G HN 0.842 nan 8.290 nan 0.000 0.690 16 A N 0.717 123.522 122.820 -0.025 0.000 2.586 16 A HA 0.499 4.816 4.320 -0.005 0.000 0.231 16 A C 0.950 178.515 177.584 -0.031 0.000 1.055 16 A CA 1.756 53.778 52.037 -0.025 0.000 0.756 16 A CB -0.103 18.888 19.000 -0.016 0.000 0.988 16 A HN 2.225 nan 8.150 nan 0.000 0.509 17 S N 0.250 115.926 115.700 -0.041 0.000 2.607 17 S HA 0.735 5.202 4.470 -0.005 0.000 0.303 17 S C -0.106 174.460 174.600 -0.057 0.000 1.086 17 S CA -0.104 58.063 58.200 -0.055 0.000 0.995 17 S CB 1.309 64.467 63.200 -0.069 0.000 1.084 17 S HN 2.045 nan 8.310 nan 0.000 0.507 18 V N -0.582 119.288 119.914 -0.073 0.000 2.994 18 V HA 0.828 4.945 4.120 -0.005 0.000 0.318 18 V C -0.990 175.047 176.094 -0.094 0.000 1.085 18 V CA -0.832 61.426 62.300 -0.071 0.000 0.998 18 V CB 1.621 33.405 31.823 -0.065 0.000 1.063 18 V HN 1.022 nan 8.190 nan 0.000 0.447 19 Q N 2.483 122.238 119.800 -0.075 0.000 2.401 19 Q HA 0.594 4.931 4.340 -0.005 0.000 0.260 19 Q C -1.298 174.713 176.000 0.018 0.000 1.034 19 Q CA -0.265 55.485 55.803 -0.089 0.000 0.737 19 Q CB 1.073 29.722 28.738 -0.148 0.000 1.227 19 Q HN 0.863 nan 8.270 nan 0.000 0.488 20 I N 2.469 123.083 120.570 0.074 0.000 2.499 20 I HA 0.472 4.639 4.170 -0.005 0.000 0.296 20 I C 0.137 176.495 176.117 0.402 0.000 0.992 20 I CA -0.616 60.799 61.300 0.191 0.000 1.297 20 I CB 1.646 39.750 38.000 0.174 0.000 1.410 20 I HN 0.769 nan 8.210 nan 0.000 0.507 21 S N 4.337 120.273 115.700 0.393 0.000 2.634 21 S HA 0.573 5.040 4.470 -0.005 0.000 0.296 21 S C -0.823 173.943 174.600 0.277 0.000 1.104 21 S CA -0.729 57.732 58.200 0.435 0.000 0.920 21 S CB 2.065 65.501 63.200 0.394 0.000 1.111 21 S HN 0.790 nan 8.310 nan 0.000 0.493 22 c N 2.852 121.550 118.600 0.164 0.000 3.233 22 c HA 0.510 5.077 4.570 -0.005 0.000 0.299 22 c C -0.357 173.726 174.090 -0.012 0.000 1.060 22 c CA -0.597 55.761 56.329 0.047 0.000 1.382 22 c CB -0.868 41.590 42.510 -0.088 0.000 1.828 22 c HN 1.026 nan 8.230 nan 0.000 0.530 23 K N 3.260 123.643 120.400 -0.029 0.000 2.379 23 K HA 0.539 4.856 4.320 -0.005 0.000 0.284 23 K C 0.035 176.546 176.600 -0.148 0.000 1.044 23 K CA 0.265 56.494 56.287 -0.097 0.000 0.974 23 K CB 0.777 33.233 32.500 -0.072 0.000 0.962 23 K HN 0.824 nan 8.250 nan 0.000 0.474 24 A N 3.436 126.107 122.820 -0.248 0.000 2.291 24 A HA 0.353 4.670 4.320 -0.005 0.000 0.311 24 A C -0.518 176.816 177.584 -0.416 0.000 1.224 24 A CA -0.720 51.130 52.037 -0.312 0.000 0.821 24 A CB 0.848 19.737 19.000 -0.185 0.000 1.172 24 A HN 0.747 nan 8.150 nan 0.000 0.494 25 T N -0.527 113.768 114.554 -0.432 0.000 2.797 25 T HA 0.670 5.017 4.350 -0.005 0.000 0.279 25 T C 0.583 174.972 174.700 -0.517 0.000 0.991 25 T CA -0.009 61.858 62.100 -0.389 0.000 0.979 25 T CB 1.402 70.119 68.868 -0.252 0.000 0.943 25 T HN 2.261 nan 8.240 nan 0.000 0.444 26 G N 1.727 110.264 108.800 -0.439 0.000 2.155 26 G HA2 0.205 4.162 3.960 -0.005 0.000 0.135 26 G HA3 0.205 4.162 3.960 -0.005 0.000 0.135 26 G C -0.330 174.366 174.900 -0.341 0.000 1.023 26 G CA 0.157 45.016 45.100 -0.402 0.000 0.688 26 G HN 1.853 nan 8.290 nan 0.000 0.499 27 Y N -3.201 117.023 120.300 -0.128 0.000 3.043 27 Y HA 0.713 5.259 4.550 -0.006 0.000 0.396 27 Y C -0.471 175.415 175.900 -0.024 0.000 1.332 27 Y CA -0.947 57.108 58.100 -0.076 0.000 1.117 27 Y CB -0.024 38.364 38.460 -0.119 0.000 2.526 27 Y HN 0.454 nan 8.280 nan 0.000 0.386 28 T N 2.282 117.029 114.554 0.321 0.000 2.845 28 T HA 0.369 4.716 4.350 -0.005 0.000 0.288 28 T C 0.428 175.150 174.700 0.037 0.000 0.980 28 T CA -0.239 61.964 62.100 0.171 0.000 1.071 28 T CB 0.159 69.089 68.868 0.104 0.000 0.941 28 T HN 0.472 nan 8.240 nan 0.000 0.487 29 F N 3.086 123.025 119.950 -0.019 0.000 2.025 29 F HA 0.046 4.570 4.527 -0.006 0.000 0.291 29 F C 2.235 177.968 175.800 -0.112 0.000 1.150 29 F CA 0.956 58.915 58.000 -0.069 0.000 1.166 29 F CB -1.071 37.945 39.000 0.027 0.000 0.995 29 F HN 0.487 nan 8.300 nan 0.000 0.474 30 S N 1.169 116.934 115.700 0.107 0.000 3.530 30 S HA -0.097 4.370 4.470 -0.005 0.000 0.197 30 S C 0.897 175.399 174.600 -0.163 0.000 0.922 30 S CA 0.888 59.036 58.200 -0.086 0.000 1.124 30 S CB -0.690 62.478 63.200 -0.053 0.000 1.401 30 S HN 0.478 nan 8.310 nan 0.000 0.464 31 E N -0.348 119.725 120.200 -0.213 0.000 2.552 31 E HA 0.139 4.487 4.350 -0.005 0.000 0.189 31 E C -1.060 175.155 176.600 -0.643 0.000 0.970 31 E CA 0.109 56.229 56.400 -0.466 0.000 1.571 31 E CB 0.301 29.654 29.700 -0.578 0.000 2.223 31 E HN 0.472 nan 8.360 nan 0.000 1.018 32 Y N -0.540 119.578 120.300 -0.304 0.000 2.387 32 Y HA 0.509 5.056 4.550 -0.006 0.000 0.336 32 Y C -0.197 175.599 175.900 -0.174 0.000 1.067 32 Y CA -1.084 56.871 58.100 -0.242 0.000 1.114 32 Y CB 0.660 39.007 38.460 -0.189 0.000 1.208 32 Y HN -0.108 nan 8.280 nan 0.000 0.458 33 W N 3.881 125.213 121.300 0.052 0.000 2.397 33 W HA 0.135 4.793 4.660 -0.004 0.000 0.327 33 W C -0.193 176.295 176.519 -0.051 0.000 1.421 33 W CA -0.348 56.998 57.345 0.002 0.000 1.288 33 W CB 0.332 29.790 29.460 -0.004 0.000 1.312 33 W HN 0.224 nan 8.180 nan 0.000 0.559 34 I N 5.461 126.153 120.570 0.204 0.000 2.278 34 I HA 0.038 4.205 4.170 -0.005 0.000 0.296 34 I C 0.507 176.509 176.117 -0.192 0.000 1.121 34 I CA -0.173 61.089 61.300 -0.063 0.000 1.267 34 I CB -0.451 37.519 38.000 -0.050 0.000 1.447 34 I HN 0.437 nan 8.210 nan 0.000 0.509 35 E N 5.620 125.650 120.200 -0.284 0.000 2.318 35 E HA 0.325 4.672 4.350 -0.005 0.000 0.265 35 E C -1.369 174.933 176.600 -0.497 0.000 1.069 35 E CA -0.310 55.986 56.400 -0.173 0.000 0.893 35 E CB 1.430 30.988 29.700 -0.238 0.000 1.076 35 E HN 0.313 nan 8.360 nan 0.000 0.414 36 W N 0.097 121.466 121.300 0.116 0.000 3.138 36 W HA 0.470 5.128 4.660 -0.004 0.000 0.331 36 W C -0.979 175.660 176.519 0.199 0.000 1.166 36 W CA -0.602 56.816 57.345 0.123 0.000 1.212 36 W CB 0.914 30.440 29.460 0.111 0.000 1.399 36 W HN 0.094 nan 8.180 nan 0.000 0.514 37 V N 1.713 121.862 119.914 0.390 0.000 3.040 37 V HA 0.559 4.676 4.120 -0.005 0.000 0.312 37 V C -0.826 175.364 176.094 0.159 0.000 1.115 37 V CA -1.676 60.807 62.300 0.305 0.000 0.998 37 V CB 2.206 34.248 31.823 0.364 0.000 1.042 37 V HN 0.424 nan 8.190 nan 0.000 0.433 38 K N 1.944 122.378 120.400 0.056 0.000 2.307 38 K HA 0.464 4.781 4.320 -0.005 0.000 0.263 38 K C -0.675 175.885 176.600 -0.066 0.000 0.973 38 K CA -0.373 55.826 56.287 -0.146 0.000 0.846 38 K CB 1.236 33.666 32.500 -0.116 0.000 1.100 38 K HN 0.766 nan 8.250 nan 0.000 0.438 39 E N 4.735 124.806 120.200 -0.215 0.000 2.141 39 E HA 0.195 4.542 4.350 -0.005 0.000 0.259 39 E C -1.316 175.217 176.600 -0.112 0.000 0.883 39 E CA -0.602 55.713 56.400 -0.141 0.000 0.744 39 E CB 1.167 30.766 29.700 -0.168 0.000 1.150 39 E HN 0.481 nan 8.360 nan 0.000 0.420 40 R N 4.170 124.670 120.500 -0.000 0.000 2.562 40 R HA 0.421 4.759 4.340 -0.005 0.000 0.298 40 R C -2.548 173.782 176.300 0.050 0.000 0.961 40 R CA -2.047 54.096 56.100 0.072 0.000 0.881 40 R CB 1.465 31.898 30.300 0.222 0.000 1.159 40 R HN 0.245 nan 8.270 nan 0.000 0.450 41 P HA 0.108 nan 4.420 nan 0.000 0.267 41 P C 0.209 177.544 177.300 0.057 0.000 1.209 41 P CA 0.683 63.806 63.100 0.037 0.000 0.763 41 P CB 1.145 32.871 31.700 0.042 0.000 0.816 42 G N 2.552 111.377 108.800 0.043 0.000 2.611 42 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.208 42 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.208 42 G C 1.316 176.269 174.900 0.088 0.000 1.201 42 G CA 0.382 45.518 45.100 0.061 0.000 0.739 42 G HN 0.682 nan 8.290 nan 0.000 0.528 43 H N 2.141 121.227 119.070 0.026 0.000 2.363 43 H HA 0.333 4.887 4.556 -0.005 0.000 0.301 43 H C 1.732 177.085 175.328 0.041 0.000 1.074 43 H CA 2.560 58.628 56.048 0.033 0.000 1.354 43 H CB 0.055 29.837 29.762 0.033 0.000 1.397 43 H HN 1.864 nan 8.280 nan 0.000 0.516 44 G N 1.462 109.956 108.800 -0.510 0.000 2.501 44 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.213 44 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.213 44 G C -1.308 173.180 174.900 -0.687 0.000 1.158 44 G CA -0.084 44.750 45.100 -0.443 0.000 1.079 44 G HN 0.244 nan 8.290 nan 0.000 0.586 45 L N 1.453 122.464 121.223 -0.353 0.000 2.305 45 L HA 0.631 4.968 4.340 -0.005 0.000 0.284 45 L C 0.185 177.124 176.870 0.115 0.000 1.013 45 L CA -0.305 54.478 54.840 -0.095 0.000 0.819 45 L CB 1.218 43.351 42.059 0.123 0.000 1.227 45 L HN 0.772 nan 8.230 nan 0.000 0.417 46 E N 3.311 123.674 120.200 0.272 0.000 2.121 46 E HA 0.092 4.439 4.350 -0.005 0.000 0.255 46 E C -0.971 175.762 176.600 0.222 0.000 0.906 46 E CA -0.748 55.859 56.400 0.346 0.000 0.745 46 E CB 0.845 30.769 29.700 0.374 0.000 1.155 46 E HN 0.445 nan 8.360 nan 0.000 0.424 47 W N 6.287 127.628 121.300 0.069 0.000 2.347 47 W HA 0.000 4.659 4.660 -0.003 0.000 0.333 47 W C -0.137 176.353 176.519 -0.047 0.000 1.383 47 W CA 0.074 57.434 57.345 0.025 0.000 1.283 47 W CB 0.244 29.720 29.460 0.027 0.000 1.253 47 W HN 0.622 nan 8.180 nan 0.000 0.563 48 I N 4.444 124.740 120.570 -0.457 0.000 2.385 48 I HA 0.289 4.457 4.170 -0.005 0.000 0.244 48 I C 1.455 176.998 176.117 -0.957 0.000 1.089 48 I CA 1.064 61.878 61.300 -0.811 0.000 1.410 48 I CB -0.503 37.161 38.000 -0.560 0.000 1.117 48 I HN 0.547 nan 8.210 nan 0.000 0.429 49 G N 0.389 108.786 108.800 -0.671 0.000 2.429 49 G HA2 0.242 4.199 3.960 -0.005 0.000 0.300 49 G HA3 0.242 4.199 3.960 -0.005 0.000 0.300 49 G C -1.466 173.899 174.900 0.776 0.000 1.598 49 G CA -0.664 44.370 45.100 -0.110 0.000 0.863 49 G HN -0.024 nan 8.290 nan 0.000 0.614 50 E N -0.559 120.117 120.200 0.794 0.000 2.292 50 E HA 0.785 5.132 4.350 -0.005 0.000 0.258 50 E C -0.453 176.411 176.600 0.440 0.000 1.115 50 E CA -0.843 55.846 56.400 0.482 0.000 0.929 50 E CB 2.202 31.889 29.700 -0.020 0.000 1.161 50 E HN 0.646 nan 8.360 nan 0.000 0.453 51 I N 1.304 122.127 120.570 0.423 0.000 2.732 51 I HA 0.057 4.224 4.170 -0.005 0.000 0.285 51 I C -2.152 174.290 176.117 0.542 0.000 1.672 51 I CA -0.641 60.965 61.300 0.509 0.000 1.099 51 I CB 0.602 38.856 38.000 0.424 0.000 1.571 51 I HN 0.435 nan 8.210 nan 0.000 0.437 52 L N 7.987 129.514 121.223 0.507 0.000 2.289 52 L HA 0.856 5.193 4.340 -0.005 0.000 0.285 52 L C -2.702 174.113 176.870 -0.090 0.000 1.049 52 L CA -1.289 53.573 54.840 0.038 0.000 0.804 52 L CB 0.578 42.373 42.059 -0.440 0.000 1.195 52 L HN 0.275 nan 8.230 nan 0.000 0.428 53 P HA 0.430 nan 4.420 nan 0.000 0.274 53 P C 0.681 177.810 177.300 -0.285 0.000 1.231 53 P CA 0.534 63.367 63.100 -0.445 0.000 0.790 53 P CB 1.435 32.373 31.700 -1.270 0.000 0.951 54 G N 1.266 109.959 108.800 -0.179 0.000 2.956 54 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.210 54 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.210 54 G C 1.428 176.294 174.900 -0.057 0.000 1.316 54 G CA 0.574 45.618 45.100 -0.093 0.000 0.819 54 G HN 0.622 nan 8.290 nan 0.000 0.544 55 S N 0.893 116.553 115.700 -0.068 0.000 2.436 55 S HA 0.363 4.830 4.470 -0.005 0.000 0.228 55 S C 2.554 177.156 174.600 0.004 0.000 1.014 55 S CA 1.873 60.053 58.200 -0.034 0.000 0.950 55 S CB -0.003 63.170 63.200 -0.045 0.000 0.784 55 S HN 2.657 nan 8.310 nan 0.000 0.504 56 G N 1.222 110.029 108.800 0.012 0.000 2.176 56 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.253 56 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.253 56 G C 0.222 175.180 174.900 0.098 0.000 0.979 56 G CA 0.205 45.337 45.100 0.053 0.000 0.641 56 G HN 0.726 nan 8.290 nan 0.000 0.530 57 R N 1.052 121.619 120.500 0.111 0.000 2.811 57 R HA 0.485 4.822 4.340 -0.005 0.000 0.265 57 R C 1.149 177.595 176.300 0.243 0.000 1.026 57 R CA 1.378 57.581 56.100 0.171 0.000 1.142 57 R CB 0.254 30.694 30.300 0.232 0.000 1.027 57 R HN 0.561 nan 8.270 nan 0.000 0.465 58 T N -0.486 114.175 114.554 0.179 0.000 2.778 58 T HA 0.447 4.794 4.350 -0.005 0.000 0.293 58 T C -1.131 173.574 174.700 0.007 0.000 1.144 58 T CA -0.998 61.187 62.100 0.143 0.000 1.010 58 T CB 1.778 70.613 68.868 -0.054 0.000 1.325 58 T HN 0.594 nan 8.240 nan 0.000 0.515 59 N N 0.161 118.848 118.700 -0.022 0.000 2.864 59 N HA 0.272 5.009 4.740 -0.005 0.000 0.247 59 N C -2.315 173.303 175.510 0.180 0.000 1.071 59 N CA -0.368 52.662 53.050 -0.035 0.000 1.056 59 N CB 1.523 39.989 38.487 -0.034 0.000 1.661 59 N HN 0.643 nan 8.380 nan 0.000 0.570 60 Y N 0.575 120.836 120.300 -0.066 0.000 2.570 60 Y HA 0.501 5.048 4.550 -0.005 0.000 0.345 60 Y C 0.633 176.381 175.900 -0.255 0.000 1.014 60 Y CA -1.015 56.969 58.100 -0.194 0.000 1.063 60 Y CB 1.040 39.392 38.460 -0.180 0.000 1.272 60 Y HN 0.374 nan 8.280 nan 0.000 0.477 61 R N 1.410 121.815 120.500 -0.158 0.000 2.340 61 R HA 0.091 4.428 4.340 -0.005 0.000 0.300 61 R C 1.052 177.366 176.300 0.023 0.000 1.069 61 R CA 0.003 56.018 56.100 -0.143 0.000 0.984 61 R CB 0.818 31.025 30.300 -0.154 0.000 1.003 61 R HN 0.918 nan 8.270 nan 0.000 0.459 62 E N 4.060 124.274 120.200 0.024 0.000 2.113 62 E HA -0.369 3.979 4.350 -0.005 0.000 0.210 62 E C 1.507 178.110 176.600 0.004 0.000 1.040 62 E CA 2.733 59.146 56.400 0.022 0.000 0.847 62 E CB -0.002 29.706 29.700 0.013 0.000 0.755 62 E HN 0.707 nan 8.360 nan 0.000 0.459 63 K N -0.934 119.475 120.400 0.015 0.000 2.052 63 K HA -0.239 4.079 4.320 -0.005 0.000 0.215 63 K C 1.746 178.223 176.600 -0.205 0.000 1.053 63 K CA 2.134 58.390 56.287 -0.053 0.000 0.934 63 K CB -0.476 32.051 32.500 0.044 0.000 0.717 63 K HN 0.241 nan 8.250 nan 0.000 0.450 64 F N 1.031 120.885 119.950 -0.159 0.000 2.789 64 F HA 0.193 4.717 4.527 -0.004 0.000 0.300 64 F C 0.713 176.345 175.800 -0.280 0.000 1.132 64 F CA 0.179 58.038 58.000 -0.236 0.000 1.404 64 F CB 0.034 38.842 39.000 -0.320 0.000 1.114 64 F HN -0.064 nan 8.300 nan 0.000 0.584 65 K N 0.355 120.728 120.400 -0.045 0.000 2.402 65 K HA 0.329 4.646 4.320 -0.005 0.000 0.285 65 K C 1.053 177.614 176.600 -0.065 0.000 1.054 65 K CA 0.982 57.288 56.287 0.032 0.000 1.001 65 K CB -0.170 32.436 32.500 0.178 0.000 0.946 65 K HN 0.386 nan 8.250 nan 0.000 0.473 66 G N 3.700 112.435 108.800 -0.109 0.000 2.278 66 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.210 66 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.210 66 G C 0.801 175.602 174.900 -0.164 0.000 1.000 66 G CA 0.305 45.339 45.100 -0.110 0.000 0.635 66 G HN 0.601 nan 8.290 nan 0.000 0.495 67 K N 1.160 121.425 120.400 -0.226 0.000 2.335 67 K HA 0.736 5.054 4.320 -0.005 0.000 0.195 67 K C 1.012 177.475 176.600 -0.228 0.000 1.058 67 K CA 1.573 57.729 56.287 -0.220 0.000 0.988 67 K CB 0.257 32.589 32.500 -0.280 0.000 0.880 67 K HN 1.037 nan 8.250 nan 0.000 0.513 68 A N 0.020 122.626 122.820 -0.356 0.000 2.356 68 A HA 0.720 5.037 4.320 -0.005 0.000 0.323 68 A C -0.990 176.167 177.584 -0.712 0.000 1.119 68 A CA -0.626 51.097 52.037 -0.524 0.000 0.790 68 A CB 1.354 19.956 19.000 -0.664 0.000 1.273 68 A HN 0.215 nan 8.150 nan 0.000 0.452 69 T N 0.719 114.930 114.554 -0.572 0.000 2.900 69 T HA 0.696 5.043 4.350 -0.005 0.000 0.295 69 T C -1.363 173.223 174.700 -0.191 0.000 1.044 69 T CA -0.223 61.658 62.100 -0.365 0.000 0.995 69 T CB 0.922 69.708 68.868 -0.137 0.000 1.072 69 T HN 0.320 nan 8.240 nan 0.000 0.473 70 F N 2.024 121.985 119.950 0.019 0.000 2.518 70 F HA 0.673 5.197 4.527 -0.004 0.000 0.323 70 F C 0.559 176.462 175.800 0.171 0.000 1.129 70 F CA -0.944 57.089 58.000 0.055 0.000 0.920 70 F CB 1.939 41.039 39.000 0.167 0.000 1.160 70 F HN 0.673 nan 8.300 nan 0.000 0.440 71 T N -0.021 114.786 114.554 0.421 0.000 2.883 71 T HA 0.954 5.302 4.350 -0.005 0.000 0.296 71 T C -1.061 173.817 174.700 0.297 0.000 1.117 71 T CA -1.125 61.180 62.100 0.342 0.000 1.006 71 T CB 2.304 71.383 68.868 0.353 0.000 1.191 71 T HN 0.793 nan 8.240 nan 0.000 0.508 72 A N 0.976 123.900 122.820 0.174 0.000 2.459 72 A HA 0.651 4.968 4.320 -0.005 0.000 0.296 72 A C -1.459 176.187 177.584 0.103 0.000 1.039 72 A CA -0.735 51.340 52.037 0.063 0.000 0.698 72 A CB 1.619 20.542 19.000 -0.128 0.000 1.261 72 A HN 0.797 nan 8.150 nan 0.000 0.405 73 D N 2.882 123.373 120.400 0.151 0.000 2.499 73 D HA 0.261 4.898 4.640 -0.005 0.000 0.225 73 D C 1.657 178.111 176.300 0.256 0.000 1.124 73 D CA 0.550 54.654 54.000 0.174 0.000 0.938 73 D CB 0.599 41.494 40.800 0.159 0.000 1.014 73 D HN 0.605 nan 8.370 nan 0.000 0.517 74 T N 0.081 114.785 114.554 0.250 0.000 2.718 74 T HA -0.286 4.061 4.350 -0.005 0.000 0.266 74 T C 1.294 176.146 174.700 0.254 0.000 1.033 74 T CA 1.677 63.989 62.100 0.354 0.000 1.151 74 T CB -0.497 68.483 68.868 0.186 0.000 0.853 74 T HN 0.302 nan 8.240 nan 0.000 0.466 75 S N -0.627 115.164 115.700 0.151 0.000 2.704 75 S HA 0.637 5.105 4.470 -0.005 0.000 0.241 75 S C 0.727 175.367 174.600 0.067 0.000 1.264 75 S CA -0.067 58.187 58.200 0.090 0.000 1.236 75 S CB 0.279 63.523 63.200 0.073 0.000 0.928 75 S HN 0.435 nan 8.310 nan 0.000 0.492 76 S N 1.336 117.068 115.700 0.054 0.000 2.208 76 S HA 0.067 4.534 4.470 -0.005 0.000 0.234 76 S C -0.281 174.283 174.600 -0.061 0.000 0.907 76 S CA 0.164 58.373 58.200 0.016 0.000 1.616 76 S CB -0.671 62.563 63.200 0.057 0.000 1.218 76 S HN 0.631 nan 8.310 nan 0.000 0.588 77 N N 1.876 120.518 118.700 -0.097 0.000 2.696 77 N HA -0.133 4.604 4.740 -0.005 0.000 0.249 77 N C -0.447 174.810 175.510 -0.423 0.000 1.090 77 N CA 1.665 54.369 53.050 -0.577 0.000 0.716 77 N CB -1.931 36.168 38.487 -0.647 0.000 1.020 77 N HN 0.486 nan 8.380 nan 0.000 0.548 78 T N -1.441 113.099 114.554 -0.024 0.000 2.929 78 T HA 0.817 5.164 4.350 -0.005 0.000 0.284 78 T C 0.595 175.323 174.700 0.046 0.000 1.014 78 T CA -0.277 61.786 62.100 -0.061 0.000 1.051 78 T CB 2.243 70.974 68.868 -0.229 0.000 1.028 78 T HN 0.348 nan 8.240 nan 0.000 0.485 79 A N 1.213 124.023 122.820 -0.017 0.000 2.346 79 A HA 0.841 5.158 4.320 -0.005 0.000 0.313 79 A C -1.721 175.921 177.584 0.095 0.000 1.140 79 A CA -0.726 51.394 52.037 0.137 0.000 0.826 79 A CB 0.957 20.089 19.000 0.219 0.000 1.332 79 A HN 0.717 nan 8.150 nan 0.000 0.457 80 Y N -0.734 119.916 120.300 0.583 0.000 2.457 80 Y HA 0.639 5.187 4.550 -0.004 0.000 0.343 80 Y C -0.320 175.468 175.900 -0.186 0.000 0.994 80 Y CA -1.052 57.217 58.100 0.280 0.000 1.031 80 Y CB 2.369 40.937 38.460 0.180 0.000 1.246 80 Y HN 0.717 nan 8.280 nan 0.000 0.449 81 M N 4.015 123.573 119.600 -0.071 0.000 2.165 81 M HA 0.382 4.859 4.480 -0.005 0.000 0.283 81 M C -1.653 174.542 176.300 -0.175 0.000 0.978 81 M CA -0.389 54.691 55.300 -0.366 0.000 0.948 81 M CB 1.535 33.702 32.600 -0.721 0.000 1.599 81 M HN 0.729 nan 8.290 nan 0.000 0.450 82 Q N 6.274 125.963 119.800 -0.184 0.000 2.341 82 Q HA 0.489 4.827 4.340 -0.005 0.000 0.268 82 Q C -1.976 173.910 176.000 -0.189 0.000 1.013 82 Q CA -0.627 55.073 55.803 -0.170 0.000 0.798 82 Q CB 1.321 29.969 28.738 -0.149 0.000 1.253 82 Q HN 0.812 nan 8.270 nan 0.000 0.457 83 L N 3.522 124.643 121.223 -0.170 0.000 2.264 83 L HA 0.404 4.741 4.340 -0.005 0.000 0.287 83 L C -0.074 176.728 176.870 -0.114 0.000 1.039 83 L CA -0.520 54.235 54.840 -0.141 0.000 0.829 83 L CB 1.119 43.100 42.059 -0.130 0.000 1.211 83 L HN 0.625 nan 8.230 nan 0.000 0.427 84 S N 0.745 116.377 115.700 -0.114 0.000 2.661 84 S HA 0.221 4.688 4.470 -0.005 0.000 0.265 84 S C 0.730 175.281 174.600 -0.081 0.000 1.225 84 S CA -0.667 57.478 58.200 -0.092 0.000 0.986 84 S CB 1.121 64.266 63.200 -0.092 0.000 1.008 84 S HN 0.660 nan 8.310 nan 0.000 0.565 85 S N 0.501 116.160 115.700 -0.067 0.000 3.336 85 S HA -0.140 4.328 4.470 -0.005 0.000 0.362 85 S C 0.278 174.845 174.600 -0.055 0.000 0.941 85 S CA -0.023 58.142 58.200 -0.060 0.000 1.297 85 S CB -1.637 61.523 63.200 -0.067 0.000 0.915 85 S HN 0.481 nan 8.310 nan 0.000 0.527 86 L N 0.405 121.603 121.223 -0.042 0.000 2.489 86 L HA 0.265 4.602 4.340 -0.005 0.000 0.285 86 L C 1.031 177.889 176.870 -0.020 0.000 1.259 86 L CA 0.799 55.625 54.840 -0.025 0.000 0.828 86 L CB 0.608 42.658 42.059 -0.015 0.000 1.094 86 L HN 0.567 nan 8.230 nan 0.000 0.524 87 T N -0.897 113.655 114.554 -0.002 0.000 2.733 87 T HA 0.082 4.429 4.350 -0.005 0.000 0.312 87 T C 0.595 175.302 174.700 0.011 0.000 1.590 87 T CA -0.226 61.870 62.100 -0.007 0.000 1.005 87 T CB 1.304 70.157 68.868 -0.025 0.000 1.528 87 T HN 0.532 nan 8.240 nan 0.000 0.496 88 S N 0.668 116.367 115.700 -0.002 0.000 2.462 88 S HA -0.126 4.341 4.470 -0.005 0.000 0.243 88 S C 1.373 175.986 174.600 0.022 0.000 1.003 88 S CA 1.958 60.161 58.200 0.006 0.000 0.970 88 S CB -0.325 62.866 63.200 -0.014 0.000 0.762 88 S HN 0.725 nan 8.310 nan 0.000 0.510 89 E N -0.052 120.159 120.200 0.018 0.000 2.481 89 E HA 0.111 4.458 4.350 -0.005 0.000 0.198 89 E C 0.113 176.751 176.600 0.062 0.000 1.027 89 E CA 0.072 56.487 56.400 0.025 0.000 0.900 89 E CB 0.130 29.826 29.700 -0.006 0.000 0.993 89 E HN 0.225 nan 8.360 nan 0.000 0.482 90 D N 1.068 121.524 120.400 0.094 0.000 2.367 90 D HA 0.026 4.663 4.640 -0.005 0.000 0.207 90 D C 0.073 176.508 176.300 0.225 0.000 1.034 90 D CA 0.201 54.315 54.000 0.188 0.000 0.861 90 D CB 0.281 41.191 40.800 0.183 0.000 0.943 90 D HN -0.060 nan 8.370 nan 0.000 0.515 91 S N 1.053 116.843 115.700 0.150 0.000 2.808 91 S HA 0.341 4.808 4.470 -0.005 0.000 0.342 91 S C 0.253 174.933 174.600 0.133 0.000 1.154 91 S CA -0.031 58.262 58.200 0.154 0.000 1.476 91 S CB -0.305 62.968 63.200 0.123 0.000 1.290 91 S HN 0.343 nan 8.310 nan 0.000 0.582 92 A N 3.370 126.284 122.820 0.158 0.000 2.493 92 A HA 0.708 5.025 4.320 -0.005 0.000 0.300 92 A C -1.166 176.422 177.584 0.006 0.000 1.152 92 A CA -0.719 51.325 52.037 0.013 0.000 0.643 92 A CB 0.827 19.750 19.000 -0.129 0.000 1.316 92 A HN 0.385 nan 8.150 nan 0.000 0.469 93 V N 0.559 120.390 119.914 -0.139 0.000 2.427 93 V HA 0.530 4.647 4.120 -0.005 0.000 0.286 93 V C -1.310 174.580 176.094 -0.340 0.000 1.034 93 V CA -0.143 62.088 62.300 -0.116 0.000 0.893 93 V CB 0.853 32.583 31.823 -0.156 0.000 0.982 93 V HN 0.650 nan 8.190 nan 0.000 0.452 94 Y N 3.706 123.904 120.300 -0.169 0.000 2.364 94 Y HA 0.667 5.214 4.550 -0.005 0.000 0.340 94 Y C -0.540 175.312 175.900 -0.080 0.000 0.975 94 Y CA -0.737 57.302 58.100 -0.102 0.000 1.089 94 Y CB 1.636 40.150 38.460 0.090 0.000 1.192 94 Y HN 0.522 nan 8.280 nan 0.000 0.454 95 Y N 1.726 122.258 120.300 0.387 0.000 2.409 95 Y HA 0.559 5.106 4.550 -0.004 0.000 0.339 95 Y C 0.471 176.476 175.900 0.176 0.000 1.033 95 Y CA -1.958 56.331 58.100 0.314 0.000 1.094 95 Y CB 1.023 39.752 38.460 0.450 0.000 1.210 95 Y HN 0.766 nan 8.280 nan 0.000 0.456 96 c N -0.153 118.537 118.600 0.150 0.000 2.328 96 c HA 0.974 5.541 4.570 -0.005 0.000 0.378 96 c C 0.026 173.934 174.090 -0.302 0.000 1.249 96 c CA -0.345 55.760 56.329 -0.373 0.000 2.204 96 c CB 1.302 43.422 42.510 -0.650 0.000 2.218 96 c HN 0.896 nan 8.230 nan 0.000 0.564 97 T N 0.511 114.775 114.554 -0.483 0.000 2.977 97 T HA 0.389 4.737 4.350 -0.005 0.000 0.345 97 T C -1.551 172.963 174.700 -0.310 0.000 1.562 97 T CA -0.445 61.404 62.100 -0.418 0.000 1.090 97 T CB 1.202 69.611 68.868 -0.766 0.000 1.383 97 T HN 0.861 nan 8.240 nan 0.000 0.484 98 R N 1.413 121.789 120.500 -0.208 0.000 2.255 98 R HA 0.732 5.070 4.340 -0.005 0.000 0.326 98 R C -0.435 175.732 176.300 -0.223 0.000 0.986 98 R CA -0.313 55.714 56.100 -0.122 0.000 0.847 98 R CB 0.939 31.221 30.300 -0.029 0.000 1.111 98 R HN 0.910 nan 8.270 nan 0.000 0.452 99 G N 3.254 111.936 108.800 -0.196 0.000 2.746 99 G HA2 0.434 4.391 3.960 -0.005 0.000 0.297 99 G HA3 0.434 4.391 3.960 -0.005 0.000 0.297 99 G C -1.166 173.682 174.900 -0.087 0.000 1.426 99 G CA -0.451 44.493 45.100 -0.260 0.000 0.989 99 G HN 0.527 nan 8.290 nan 0.000 0.520 100 Y N -0.511 119.859 120.300 0.116 0.000 3.147 100 Y HA 0.396 4.947 4.550 0.001 0.000 0.153 100 Y C 1.679 177.627 175.900 0.080 0.000 0.875 100 Y CA 0.271 58.455 58.100 0.139 0.000 1.849 100 Y CB -0.269 38.265 38.460 0.122 0.000 1.322 100 Y HN 0.418 nan 8.280 nan 0.000 0.348 101 S N 0.760 116.786 115.700 0.542 0.000 2.552 101 S HA 0.635 5.102 4.470 -0.005 0.000 0.246 101 S C -0.159 174.579 174.600 0.230 0.000 1.019 101 S CA 0.155 58.496 58.200 0.234 0.000 1.045 101 S CB -0.978 62.281 63.200 0.099 0.000 0.784 101 S HN 0.650 nan 8.310 nan 0.000 0.453 102 S N -0.079 115.757 115.700 0.226 0.000 2.688 102 S HA 0.423 4.890 4.470 -0.005 0.000 0.266 102 S C -1.154 173.425 174.600 -0.035 0.000 1.061 102 S CA -1.015 57.247 58.200 0.103 0.000 0.844 102 S CB 0.441 63.748 63.200 0.179 0.000 1.103 102 S HN 0.196 nan 8.310 nan 0.000 0.471 103 M N 2.049 121.605 119.600 -0.073 0.000 2.901 103 M HA 0.283 4.760 4.480 -0.005 0.000 0.294 103 M C 0.099 176.298 176.300 -0.169 0.000 1.255 103 M CA -0.421 54.757 55.300 -0.203 0.000 1.274 103 M CB -0.016 32.418 32.600 -0.276 0.000 1.173 103 M HN 0.775 nan 8.290 nan 0.000 0.525 104 D N 1.714 121.954 120.400 -0.267 0.000 2.495 104 D HA -0.205 4.432 4.640 -0.005 0.000 0.201 104 D C -0.609 175.447 176.300 -0.408 0.000 1.041 104 D CA 2.263 56.080 54.000 -0.306 0.000 0.890 104 D CB 0.149 40.773 40.800 -0.294 0.000 1.089 104 D HN 0.372 nan 8.370 nan 0.000 0.471 105 Y N -2.196 118.055 120.300 -0.082 0.000 2.406 105 Y HA 0.397 4.943 4.550 -0.007 0.000 0.340 105 Y C -0.834 175.103 175.900 0.062 0.000 0.975 105 Y CA -1.000 57.116 58.100 0.026 0.000 1.056 105 Y CB 1.319 39.748 38.460 -0.052 0.000 1.210 105 Y HN -0.081 nan 8.280 nan 0.000 0.448 106 W N 1.736 122.997 121.300 -0.066 0.000 2.520 106 W HA 0.666 5.322 4.660 -0.006 0.000 0.323 106 W C 0.624 177.088 176.519 -0.093 0.000 1.062 106 W CA -1.027 56.251 57.345 -0.112 0.000 1.215 106 W CB 1.354 30.678 29.460 -0.228 0.000 1.340 106 W HN 0.731 nan 8.180 nan 0.000 0.516 107 G N 2.060 110.973 108.800 0.188 0.000 2.716 107 G HA2 0.059 4.016 3.960 -0.005 0.000 0.251 107 G HA3 0.059 4.016 3.960 -0.005 0.000 0.251 107 G C 0.894 175.887 174.900 0.156 0.000 1.224 107 G CA -0.214 44.967 45.100 0.135 0.000 0.891 107 G HN 0.560 nan 8.290 nan 0.000 0.561 108 Q N 0.048 119.936 119.800 0.147 0.000 1.994 108 Q HA 0.237 4.574 4.340 -0.005 0.000 0.198 108 Q C 0.818 177.004 176.000 0.310 0.000 0.976 108 Q CA 1.546 57.437 55.803 0.147 0.000 0.828 108 Q CB -0.267 28.529 28.738 0.097 0.000 0.894 108 Q HN 1.726 nan 8.270 nan 0.000 0.432 109 G N 0.477 109.485 108.800 0.346 0.000 2.380 109 G HA2 0.114 4.072 3.960 -0.005 0.000 0.250 109 G HA3 0.114 4.072 3.960 -0.005 0.000 0.250 109 G C -1.186 173.848 174.900 0.224 0.000 1.578 109 G CA -0.297 45.032 45.100 0.382 0.000 0.974 109 G HN 0.166 nan 8.290 nan 0.000 0.680 110 T N 1.745 116.425 114.554 0.210 0.000 2.794 110 T HA 0.709 5.056 4.350 -0.005 0.000 0.280 110 T C 0.305 175.115 174.700 0.183 0.000 0.987 110 T CA -0.312 61.895 62.100 0.180 0.000 0.993 110 T CB 1.715 70.696 68.868 0.189 0.000 0.939 110 T HN 0.572 nan 8.240 nan 0.000 0.449 111 S N 1.751 117.539 115.700 0.146 0.000 2.525 111 S HA 0.690 5.157 4.470 -0.005 0.000 0.290 111 S C -0.680 174.015 174.600 0.159 0.000 1.152 111 S CA -0.580 57.710 58.200 0.150 0.000 1.072 111 S CB 0.809 64.070 63.200 0.102 0.000 1.027 111 S HN 0.486 nan 8.310 nan 0.000 0.500 112 V N 4.053 124.091 119.914 0.207 0.000 2.488 112 V HA 0.444 4.561 4.120 -0.005 0.000 0.293 112 V C -0.662 175.542 176.094 0.183 0.000 1.027 112 V CA -0.687 61.718 62.300 0.175 0.000 0.862 112 V CB 1.917 33.833 31.823 0.154 0.000 1.008 112 V HN 0.995 nan 8.190 nan 0.000 0.428 113 T N 2.705 117.349 114.554 0.151 0.000 2.786 113 T HA 0.686 5.033 4.350 -0.005 0.000 0.283 113 T C -0.507 174.287 174.700 0.157 0.000 0.992 113 T CA -0.705 61.497 62.100 0.170 0.000 0.954 113 T CB 1.627 70.613 68.868 0.197 0.000 0.934 113 T HN 0.278 nan 8.240 nan 0.000 0.440 114 V N 2.254 122.246 119.914 0.130 0.000 2.394 114 V HA 0.818 4.935 4.120 -0.005 0.000 0.282 114 V C 0.252 176.380 176.094 0.058 0.000 1.031 114 V CA -0.540 61.810 62.300 0.083 0.000 0.881 114 V CB 0.952 32.807 31.823 0.053 0.000 0.982 114 V HN 1.051 nan 8.190 nan 0.000 0.451 115 S N 2.466 118.182 115.700 0.026 0.000 2.560 115 S HA 0.620 5.087 4.470 -0.005 0.000 0.283 115 S C 0.645 175.164 174.600 -0.135 0.000 1.141 115 S CA 0.227 58.364 58.200 -0.105 0.000 0.902 115 S CB 1.861 64.924 63.200 -0.228 0.000 1.104 115 S HN 1.085 nan 8.310 nan 0.000 0.454 116 A N 3.484 126.191 122.820 -0.188 0.000 1.930 116 A HA 0.481 4.798 4.320 -0.005 0.000 0.217 116 A C 1.455 178.931 177.584 -0.179 0.000 1.175 116 A CA 1.352 53.300 52.037 -0.149 0.000 0.627 116 A CB -1.385 17.529 19.000 -0.143 0.000 0.815 116 A HN 1.874 nan 8.150 nan 0.000 0.443 117 A N -0.346 122.262 122.820 -0.353 0.000 2.655 117 A HA 0.208 4.525 4.320 -0.005 0.000 0.226 117 A C 0.396 177.912 177.584 -0.113 0.000 1.081 117 A CA 1.288 53.090 52.037 -0.391 0.000 0.802 117 A CB -0.195 18.182 19.000 -1.038 0.000 0.973 117 A HN 0.658 nan 8.150 nan 0.000 0.501 118 K N 0.897 121.277 120.400 -0.032 0.000 2.378 118 K HA 0.489 4.806 4.320 -0.005 0.000 0.252 118 K C -0.086 176.591 176.600 0.128 0.000 0.931 118 K CA -0.075 56.250 56.287 0.064 0.000 0.794 118 K CB 1.241 33.756 32.500 0.026 0.000 1.181 118 K HN 0.793 nan 8.250 nan 0.000 0.425 119 T N 1.508 116.170 114.554 0.181 0.000 2.891 119 T HA 0.114 4.461 4.350 -0.005 0.000 0.296 119 T C -0.212 174.583 174.700 0.160 0.000 1.025 119 T CA -0.129 62.100 62.100 0.215 0.000 1.149 119 T CB -0.182 68.798 68.868 0.187 0.000 1.007 119 T HN 0.685 nan 8.240 nan 0.000 0.528 120 T N 0.926 115.587 114.554 0.179 0.000 3.012 120 T HA 0.550 4.897 4.350 -0.005 0.000 0.330 120 T C -3.328 171.378 174.700 0.010 0.000 1.321 120 T CA -1.583 60.572 62.100 0.093 0.000 1.067 120 T CB 2.219 71.126 68.868 0.066 0.000 1.235 120 T HN 0.464 nan 8.240 nan 0.000 0.479 121 P HA 0.403 nan 4.420 nan 0.000 0.286 121 P C -2.803 174.412 177.300 -0.143 0.000 1.269 121 P CA -1.787 61.218 63.100 -0.158 0.000 0.787 121 P CB -0.234 31.432 31.700 -0.057 0.000 0.920 122 P HA -0.032 nan 4.420 nan 0.000 0.253 122 P C -0.133 177.050 177.300 -0.196 0.000 1.159 122 P CA 1.011 63.965 63.100 -0.244 0.000 0.779 122 P CB -0.285 31.153 31.700 -0.436 0.000 0.745 123 S N 2.757 118.340 115.700 -0.196 0.000 2.422 123 S HA 0.162 4.629 4.470 -0.005 0.000 0.283 123 S C 0.351 174.547 174.600 -0.672 0.000 1.163 123 S CA -0.605 57.422 58.200 -0.287 0.000 1.054 123 S CB 0.206 63.321 63.200 -0.142 0.000 0.967 123 S HN 0.130 nan 8.310 nan 0.000 0.499 124 V N 6.005 125.653 119.914 -0.444 0.000 2.356 124 V HA 0.174 4.291 4.120 -0.005 0.000 0.258 124 V C -0.914 175.049 176.094 -0.219 0.000 1.065 124 V CA -0.454 61.630 62.300 -0.359 0.000 0.935 124 V CB -0.977 30.756 31.823 -0.150 0.000 1.061 124 V HN 0.641 nan 8.190 nan 0.000 0.484 125 Y N 6.563 126.847 120.300 -0.026 0.000 2.342 125 Y HA 0.418 4.965 4.550 -0.005 0.000 0.338 125 Y C -1.975 173.907 175.900 -0.030 0.000 0.965 125 Y CA -4.127 53.963 58.100 -0.016 0.000 1.159 125 Y CB 1.234 39.691 38.460 -0.005 0.000 1.157 125 Y HN 0.432 nan 8.280 nan 0.000 0.486 126 P HA 0.130 nan 4.420 nan 0.000 0.273 126 P C -0.766 176.579 177.300 0.076 0.000 1.319 126 P CA -0.134 63.005 63.100 0.066 0.000 0.885 126 P CB 0.480 32.235 31.700 0.091 0.000 1.015 127 L N 3.475 124.724 121.223 0.044 0.000 2.515 127 L HA 0.386 4.723 4.340 -0.005 0.000 0.281 127 L C 0.952 177.858 176.870 0.059 0.000 1.131 127 L CA 0.058 54.927 54.840 0.048 0.000 0.905 127 L CB -0.197 41.879 42.059 0.027 0.000 1.246 127 L HN 0.345 nan 8.230 nan 0.000 0.463 128 A N 5.575 128.440 122.820 0.074 0.000 2.332 128 A HA 0.737 5.054 4.320 -0.005 0.000 0.300 128 A C -2.176 175.454 177.584 0.076 0.000 1.153 128 A CA -1.428 50.659 52.037 0.084 0.000 0.764 128 A CB 0.454 19.555 19.000 0.169 0.000 1.174 128 A HN 0.524 nan 8.150 nan 0.000 0.467 129 P HA 0.031 nan 4.420 nan 0.000 0.261 129 P C 0.708 178.061 177.300 0.088 0.000 1.158 129 P CA 0.818 63.949 63.100 0.051 0.000 0.758 129 P CB 0.508 32.225 31.700 0.029 0.000 0.763 130 G N 1.688 110.528 108.800 0.066 0.000 2.783 130 G HA2 0.104 4.061 3.960 -0.005 0.000 0.182 130 G HA3 0.104 4.061 3.960 -0.005 0.000 0.182 130 G C -0.377 174.561 174.900 0.063 0.000 1.516 130 G CA -0.374 44.766 45.100 0.065 0.000 1.079 130 G HN 0.790 nan 8.290 nan 0.000 0.573 131 C N 1.191 120.520 119.300 0.048 0.000 2.677 131 C HA 0.454 4.911 4.460 -0.005 0.000 0.398 131 C C 1.670 176.684 174.990 0.040 0.000 1.378 131 C CA -0.077 58.966 59.018 0.043 0.000 1.543 131 C CB -1.797 25.963 27.740 0.032 0.000 2.356 131 C HN 1.796 nan 8.230 nan 0.000 0.609 132 G N 6.019 114.848 108.800 0.047 0.000 2.385 132 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.284 132 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.284 132 G C 0.233 175.156 174.900 0.037 0.000 0.899 132 G CA 1.061 46.187 45.100 0.044 0.000 1.204 132 G HN 1.018 nan 8.290 nan 0.000 0.486 133 D N -0.186 120.238 120.400 0.040 0.000 2.685 133 D HA 0.077 4.714 4.640 -0.005 0.000 0.254 133 D C 1.802 178.121 176.300 0.032 0.000 1.414 133 D CA 0.997 55.016 54.000 0.031 0.000 1.145 133 D CB -0.639 40.177 40.800 0.026 0.000 0.941 133 D HN 0.519 nan 8.370 nan 0.000 0.250 134 T N -0.080 114.492 114.554 0.030 0.000 2.709 134 T HA 0.249 4.596 4.350 -0.005 0.000 0.269 134 T C 0.074 174.796 174.700 0.036 0.000 1.008 134 T CA 0.078 62.194 62.100 0.027 0.000 1.194 134 T CB -0.302 68.576 68.868 0.017 0.000 0.986 134 T HN 0.134 nan 8.240 nan 0.000 0.508 135 T N 2.743 117.316 114.554 0.032 0.000 2.900 135 T HA 0.748 5.095 4.350 -0.005 0.000 0.295 135 T C 0.735 175.454 174.700 0.032 0.000 1.044 135 T CA 0.234 62.356 62.100 0.037 0.000 0.995 135 T CB 1.770 70.659 68.868 0.035 0.000 1.072 135 T HN 1.314 nan 8.240 nan 0.000 0.473 136 G N 2.181 111.004 108.800 0.038 0.000 2.545 136 G HA2 -0.141 3.817 3.960 -0.005 0.000 0.211 136 G HA3 -0.141 3.817 3.960 -0.005 0.000 0.211 136 G C 1.037 175.957 174.900 0.033 0.000 1.167 136 G CA 0.751 45.870 45.100 0.033 0.000 1.151 136 G HN 1.310 nan 8.290 nan 0.000 0.581 137 S N 0.084 115.798 115.700 0.025 0.000 2.532 137 S HA 0.049 4.516 4.470 -0.005 0.000 0.254 137 S C 1.579 176.191 174.600 0.019 0.000 1.196 137 S CA 2.264 60.477 58.200 0.021 0.000 1.786 137 S CB -1.025 62.184 63.200 0.015 0.000 1.079 137 S HN 2.285 nan 8.310 nan 0.000 0.389 138 S N 0.794 116.498 115.700 0.008 0.000 2.465 138 S HA 0.408 4.875 4.470 -0.005 0.000 0.279 138 S C -0.555 174.027 174.600 -0.030 0.000 1.201 138 S CA -0.665 57.530 58.200 -0.008 0.000 1.053 138 S CB 0.691 63.884 63.200 -0.012 0.000 0.953 138 S HN 0.746 nan 8.310 nan 0.000 0.488 139 V N 7.123 127.001 119.914 -0.060 0.000 2.405 139 V HA 0.337 4.454 4.120 -0.005 0.000 0.264 139 V C 0.279 176.252 176.094 -0.203 0.000 1.048 139 V CA 0.175 62.389 62.300 -0.144 0.000 0.966 139 V CB 0.429 32.118 31.823 -0.223 0.000 1.015 139 V HN 1.037 nan 8.190 nan 0.000 0.477 140 T N 8.134 122.607 114.554 -0.134 0.000 2.909 140 T HA 0.655 5.002 4.350 -0.005 0.000 0.289 140 T C -0.353 174.272 174.700 -0.124 0.000 1.005 140 T CA -0.092 61.957 62.100 -0.085 0.000 1.084 140 T CB 1.341 70.208 68.868 -0.001 0.000 0.975 140 T HN 0.509 nan 8.240 nan 0.000 0.509 141 L N 0.541 121.745 121.223 -0.032 0.000 2.251 141 L HA 0.918 5.256 4.340 -0.005 0.000 0.244 141 L C 0.396 177.380 176.870 0.190 0.000 1.095 141 L CA -0.548 54.308 54.840 0.026 0.000 0.910 141 L CB 1.964 44.019 42.059 -0.006 0.000 1.516 141 L HN 0.893 nan 8.230 nan 0.000 0.429 142 G N -1.336 107.568 108.800 0.173 0.000 2.576 142 G HA2 0.564 4.521 3.960 -0.005 0.000 0.290 142 G HA3 0.564 4.521 3.960 -0.005 0.000 0.290 142 G C -2.272 172.550 174.900 -0.129 0.000 1.442 142 G CA -0.415 44.712 45.100 0.045 0.000 0.792 142 G HN 0.563 nan 8.290 nan 0.000 0.491 143 c N 0.320 118.745 118.600 -0.291 0.000 2.620 143 c HA 0.613 5.180 4.570 -0.005 0.000 0.356 143 c C -0.140 173.827 174.090 -0.205 0.000 1.082 143 c CA -0.617 55.522 56.329 -0.316 0.000 1.293 143 c CB 0.129 42.272 42.510 -0.613 0.000 1.836 143 c HN 0.871 nan 8.230 nan 0.000 0.453 144 L N 4.334 125.492 121.223 -0.108 0.000 2.375 144 L HA 0.899 5.236 4.340 -0.005 0.000 0.268 144 L C -0.626 176.164 176.870 -0.134 0.000 1.058 144 L CA 0.088 54.885 54.840 -0.071 0.000 0.803 144 L CB 1.451 43.510 42.059 0.000 0.000 1.212 144 L HN 0.478 nan 8.230 nan 0.000 0.451 145 V N 3.047 122.900 119.914 -0.102 0.000 2.482 145 V HA 0.474 4.591 4.120 -0.005 0.000 0.295 145 V C -0.792 175.283 176.094 -0.032 0.000 1.026 145 V CA -0.751 61.468 62.300 -0.135 0.000 0.856 145 V CB 1.303 33.065 31.823 -0.102 0.000 1.001 145 V HN 0.700 nan 8.190 nan 0.000 0.424 146 K N 3.866 124.182 120.400 -0.141 0.000 2.339 146 K HA 0.732 5.049 4.320 -0.005 0.000 0.264 146 K C 0.191 176.820 176.600 0.048 0.000 0.986 146 K CA 0.663 56.933 56.287 -0.028 0.000 0.866 146 K CB 1.016 33.487 32.500 -0.047 0.000 1.103 146 K HN 1.313 nan 8.250 nan 0.000 0.441 147 G N 3.629 112.508 108.800 0.132 0.000 3.116 147 G HA2 -0.022 3.935 3.960 -0.005 0.000 0.685 147 G HA3 -0.022 3.935 3.960 -0.005 0.000 0.685 147 G C -0.936 174.119 174.900 0.259 0.000 1.327 147 G CA 0.443 45.607 45.100 0.108 0.000 1.107 147 G HN 1.381 nan 8.290 nan 0.000 0.591 148 Y N -1.619 118.703 120.300 0.036 0.000 3.097 148 Y HA 0.684 5.231 4.550 -0.005 0.000 0.412 148 Y C -1.421 174.645 175.900 0.276 0.000 1.225 148 Y CA -1.657 56.460 58.100 0.029 0.000 1.156 148 Y CB -0.067 38.298 38.460 -0.159 0.000 1.983 148 Y HN 1.779 nan 8.280 nan 0.000 0.431 149 F N 2.098 122.144 119.950 0.160 0.000 2.690 149 F HA 0.759 5.284 4.527 -0.005 0.000 0.311 149 F C -3.097 172.989 175.800 0.476 0.000 1.111 149 F CA -1.795 56.322 58.000 0.195 0.000 1.003 149 F CB 2.462 41.443 39.000 -0.031 0.000 1.283 149 F HN 0.501 nan 8.300 nan 0.000 0.442 150 P HA 0.259 nan 4.420 nan 0.000 0.307 150 P C -0.130 177.246 177.300 0.127 0.000 1.307 150 P CA -0.162 62.749 63.100 -0.315 0.000 0.814 150 P CB 1.287 32.677 31.700 -0.516 0.000 1.311 151 E N -0.430 119.730 120.200 -0.067 0.000 2.413 151 E HA -0.161 4.186 4.350 -0.005 0.000 0.206 151 E C 0.859 177.470 176.600 0.018 0.000 1.047 151 E CA 1.018 57.366 56.400 -0.087 0.000 0.859 151 E CB -0.867 28.703 29.700 -0.217 0.000 0.771 151 E HN 0.280 nan 8.360 nan 0.000 0.527 152 S N 0.813 116.471 115.700 -0.070 0.000 3.806 152 S HA 0.078 4.545 4.470 -0.005 0.000 0.218 152 S C -0.238 174.221 174.600 -0.235 0.000 1.146 152 S CA -0.235 57.830 58.200 -0.225 0.000 1.030 152 S CB -0.546 62.428 63.200 -0.378 0.000 1.617 152 S HN -0.059 nan 8.310 nan 0.000 0.487 153 V N 4.003 123.892 119.914 -0.042 0.000 2.588 153 V HA 0.629 4.746 4.120 -0.005 0.000 0.304 153 V C -0.422 175.637 176.094 -0.058 0.000 1.042 153 V CA -0.408 61.861 62.300 -0.053 0.000 0.877 153 V CB 2.572 34.318 31.823 -0.128 0.000 0.996 153 V HN 0.736 nan 8.190 nan 0.000 0.425 154 T N 4.081 118.597 114.554 -0.064 0.000 2.991 154 T HA 0.517 4.864 4.350 -0.005 0.000 0.303 154 T C -0.933 173.744 174.700 -0.039 0.000 1.015 154 T CA -0.498 61.575 62.100 -0.044 0.000 1.007 154 T CB 1.649 70.494 68.868 -0.038 0.000 1.034 154 T HN 0.293 nan 8.240 nan 0.000 0.446 155 V N 3.513 123.411 119.914 -0.027 0.000 2.384 155 V HA 0.510 4.627 4.120 -0.005 0.000 0.287 155 V C 0.227 176.351 176.094 0.049 0.000 1.020 155 V CA -0.785 61.505 62.300 -0.015 0.000 0.850 155 V CB 1.558 33.341 31.823 -0.067 0.000 0.987 155 V HN 1.067 nan 8.190 nan 0.000 0.436 156 T N 3.066 117.665 114.554 0.074 0.000 2.781 156 T HA 0.242 4.590 4.350 -0.005 0.000 0.305 156 T C 0.047 174.892 174.700 0.242 0.000 1.001 156 T CA -0.224 61.948 62.100 0.120 0.000 0.950 156 T CB 0.449 69.363 68.868 0.078 0.000 0.955 156 T HN 0.916 nan 8.240 nan 0.000 0.471 157 W N 5.460 126.753 121.300 -0.012 0.000 2.771 157 W HA 0.097 4.754 4.660 -0.005 0.000 0.412 157 W C 0.337 176.852 176.519 -0.006 0.000 0.965 157 W CA -1.005 56.337 57.345 -0.006 0.000 2.045 157 W CB 0.373 29.827 29.460 -0.011 0.000 1.176 157 W HN 0.730 nan 8.180 nan 0.000 0.634 158 N N 1.871 120.637 118.700 0.109 0.000 2.131 158 N HA -0.169 4.568 4.740 -0.005 0.000 0.276 158 N C 0.299 175.694 175.510 -0.190 0.000 1.295 158 N CA 0.841 53.867 53.050 -0.040 0.000 0.818 158 N CB 0.825 39.308 38.487 -0.007 0.000 1.049 158 N HN 0.003 nan 8.380 nan 0.000 0.484 159 S N 1.691 117.233 115.700 -0.265 0.000 2.594 159 S HA -0.044 4.423 4.470 -0.005 0.000 0.259 159 S C 1.570 175.997 174.600 -0.288 0.000 1.399 159 S CA 0.561 58.544 58.200 -0.361 0.000 0.985 159 S CB -0.101 62.955 63.200 -0.240 0.000 0.870 159 S HN 0.736 nan 8.310 nan 0.000 0.542 160 G N -0.360 108.279 108.800 -0.268 0.000 2.492 160 G HA2 0.236 4.194 3.960 -0.005 0.000 0.214 160 G HA3 0.236 4.194 3.960 -0.005 0.000 0.214 160 G C 1.045 175.920 174.900 -0.042 0.000 1.147 160 G CA 0.961 45.995 45.100 -0.110 0.000 0.809 160 G HN 1.017 nan 8.290 nan 0.000 0.533 161 S N -2.029 113.636 115.700 -0.058 0.000 6.612 161 S HA 0.112 4.579 4.470 -0.005 0.000 0.085 161 S C -1.044 173.534 174.600 -0.038 0.000 1.265 161 S CA -0.089 58.093 58.200 -0.031 0.000 1.330 161 S CB -0.592 62.611 63.200 0.004 0.000 1.817 161 S HN 0.306 nan 8.310 nan 0.000 0.551 162 L N 2.903 124.109 121.223 -0.027 0.000 2.387 162 L HA 0.855 5.193 4.340 -0.005 0.000 0.259 162 L C -0.602 176.240 176.870 -0.046 0.000 1.050 162 L CA 0.633 55.456 54.840 -0.029 0.000 0.922 162 L CB 0.824 42.879 42.059 -0.007 0.000 1.280 162 L HN 0.536 nan 8.230 nan 0.000 0.449 163 S N 1.218 116.874 115.700 -0.073 0.000 2.595 163 S HA 0.682 5.149 4.470 -0.005 0.000 0.270 163 S C -0.067 174.469 174.600 -0.107 0.000 1.145 163 S CA 0.216 58.358 58.200 -0.096 0.000 0.825 163 S CB 1.346 64.459 63.200 -0.145 0.000 1.107 163 S HN 0.657 nan 8.310 nan 0.000 0.461 164 S N 0.832 116.468 115.700 -0.108 0.000 3.718 164 S HA 0.266 4.733 4.470 -0.005 0.000 0.238 164 S C 0.137 174.657 174.600 -0.134 0.000 1.136 164 S CA 0.558 58.693 58.200 -0.109 0.000 0.950 164 S CB -0.329 62.822 63.200 -0.081 0.000 1.096 164 S HN 0.790 nan 8.310 nan 0.000 0.467 165 S N 2.248 117.868 115.700 -0.132 0.000 2.964 165 S HA 0.304 4.771 4.470 -0.005 0.000 0.356 165 S C -0.463 173.974 174.600 -0.272 0.000 1.118 165 S CA 0.114 58.184 58.200 -0.217 0.000 1.581 165 S CB -0.532 62.596 63.200 -0.119 0.000 1.227 165 S HN 0.447 nan 8.310 nan 0.000 0.594 166 V N 5.935 125.657 119.914 -0.321 0.000 2.347 166 V HA 0.326 4.443 4.120 -0.005 0.000 0.280 166 V C -0.263 175.637 176.094 -0.324 0.000 1.021 166 V CA -0.714 61.477 62.300 -0.181 0.000 0.847 166 V CB 1.056 32.852 31.823 -0.047 0.000 0.990 166 V HN 0.738 nan 8.190 nan 0.000 0.444 167 H N 1.728 120.772 119.070 -0.044 0.000 2.469 167 H HA 0.604 5.157 4.556 -0.005 0.000 0.342 167 H C -0.188 174.957 175.328 -0.305 0.000 1.115 167 H CA -0.471 55.407 56.048 -0.283 0.000 1.204 167 H CB 1.643 31.095 29.762 -0.517 0.000 1.492 167 H HN 0.587 nan 8.280 nan 0.000 0.499 168 T N 4.153 118.575 114.554 -0.220 0.000 2.842 168 T HA 0.264 4.611 4.350 -0.005 0.000 0.308 168 T C -0.398 174.166 174.700 -0.226 0.000 1.041 168 T CA -0.694 61.324 62.100 -0.137 0.000 0.964 168 T CB -0.183 68.649 68.868 -0.061 0.000 0.972 168 T HN 0.225 nan 8.240 nan 0.000 0.460 169 F N 3.093 123.070 119.950 0.044 0.000 2.382 169 F HA 0.412 4.936 4.527 -0.005 0.000 0.331 169 F C -1.529 174.283 175.800 0.020 0.000 1.121 169 F CA -2.138 55.879 58.000 0.027 0.000 1.183 169 F CB -0.019 38.990 39.000 0.014 0.000 1.207 169 F HN 0.335 nan 8.300 nan 0.000 0.555 170 P HA 0.200 nan 4.420 nan 0.000 0.272 170 P C -1.350 176.011 177.300 0.102 0.000 1.248 170 P CA -0.371 62.791 63.100 0.103 0.000 0.799 170 P CB 0.435 32.187 31.700 0.087 0.000 0.997 171 A N 0.993 123.842 122.820 0.049 0.000 2.288 171 A HA 0.506 4.823 4.320 -0.005 0.000 0.320 171 A C -0.317 177.305 177.584 0.064 0.000 1.217 171 A CA -0.631 51.431 52.037 0.042 0.000 0.840 171 A CB -0.133 18.818 19.000 -0.081 0.000 1.179 171 A HN 0.432 nan 8.150 nan 0.000 0.504 172 L N 1.886 123.181 121.223 0.120 0.000 2.439 172 L HA 0.239 4.576 4.340 -0.005 0.000 0.261 172 L C 0.181 177.205 176.870 0.258 0.000 1.153 172 L CA -0.516 54.406 54.840 0.137 0.000 0.808 172 L CB 0.989 43.106 42.059 0.098 0.000 1.126 172 L HN 0.721 nan 8.230 nan 0.000 0.460 173 L N 0.196 121.557 121.223 0.231 0.000 2.769 173 L HA 0.157 4.495 4.340 -0.005 0.000 0.240 173 L C 0.636 177.532 176.870 0.042 0.000 1.163 173 L CA 0.120 55.127 54.840 0.278 0.000 0.962 173 L CB -0.577 41.649 42.059 0.279 0.000 1.258 173 L HN 0.517 nan 8.230 nan 0.000 0.513 174 Q N 1.576 121.393 119.800 0.028 0.000 2.269 174 Q HA -0.087 4.250 4.340 -0.005 0.000 0.300 174 Q C 0.475 176.419 176.000 -0.093 0.000 1.070 174 Q CA 1.048 56.835 55.803 -0.027 0.000 0.957 174 Q CB 0.427 29.164 28.738 -0.003 0.000 1.131 174 Q HN 0.455 nan 8.270 nan 0.000 0.377 175 S N 3.138 118.781 115.700 -0.095 0.000 3.587 175 S HA -0.210 4.257 4.470 -0.005 0.000 0.337 175 S C 0.860 175.336 174.600 -0.207 0.000 1.119 175 S CA 1.296 59.422 58.200 -0.123 0.000 0.976 175 S CB -2.067 61.076 63.200 -0.095 0.000 0.922 175 S HN 1.480 nan 8.310 nan 0.000 0.503 176 G N -0.868 107.779 108.800 -0.255 0.000 2.189 176 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.267 176 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.267 176 G C -0.032 174.448 174.900 -0.700 0.000 0.975 176 G CA 0.728 45.568 45.100 -0.432 0.000 0.644 176 G HN 0.724 nan 8.290 nan 0.000 0.537 177 L N -1.243 119.662 121.223 -0.529 0.000 2.301 177 L HA 0.759 5.096 4.340 -0.005 0.000 0.264 177 L C -0.332 176.244 176.870 -0.489 0.000 1.016 177 L CA -1.608 52.916 54.840 -0.526 0.000 0.821 177 L CB 1.513 43.403 42.059 -0.282 0.000 1.346 177 L HN -0.011 nan 8.230 nan 0.000 0.429 178 Y N -0.273 119.838 120.300 -0.314 0.000 2.377 178 Y HA 0.554 5.101 4.550 -0.005 0.000 0.339 178 Y C 0.094 175.869 175.900 -0.209 0.000 1.011 178 Y CA -0.929 56.913 58.100 -0.431 0.000 1.093 178 Y CB 2.212 40.078 38.460 -0.989 0.000 1.201 178 Y HN 0.284 nan 8.280 nan 0.000 0.455 179 T N 5.414 120.091 114.554 0.205 0.000 3.143 179 T HA 0.643 4.991 4.350 -0.005 0.000 0.312 179 T C -1.108 173.704 174.700 0.186 0.000 0.986 179 T CA -0.636 61.589 62.100 0.210 0.000 1.024 179 T CB 0.126 69.063 68.868 0.115 0.000 1.030 179 T HN 0.593 nan 8.240 nan 0.000 0.448 180 M N 2.039 121.758 119.600 0.199 0.000 2.683 180 M HA 0.890 5.367 4.480 -0.005 0.000 0.274 180 M C -0.224 176.131 176.300 0.091 0.000 1.272 180 M CA -0.784 54.602 55.300 0.143 0.000 0.833 180 M CB 1.265 33.960 32.600 0.158 0.000 1.708 180 M HN 0.326 nan 8.290 nan 0.000 0.463 181 S N -0.198 115.566 115.700 0.106 0.000 2.786 181 S HA 0.997 5.464 4.470 -0.005 0.000 0.302 181 S C -0.519 174.128 174.600 0.077 0.000 1.080 181 S CA -0.432 57.808 58.200 0.068 0.000 0.925 181 S CB 1.273 64.534 63.200 0.103 0.000 1.325 181 S HN 0.978 nan 8.310 nan 0.000 0.576 182 S N 0.078 115.794 115.700 0.026 0.000 2.570 182 S HA 0.820 5.287 4.470 -0.005 0.000 0.270 182 S C -1.460 173.176 174.600 0.060 0.000 1.149 182 S CA -0.624 57.550 58.200 -0.045 0.000 0.837 182 S CB 1.633 64.598 63.200 -0.392 0.000 1.124 182 S HN 1.436 nan 8.310 nan 0.000 0.465 183 S N 0.313 116.142 115.700 0.215 0.000 2.543 183 S HA 0.759 5.226 4.470 -0.005 0.000 0.273 183 S C -1.613 173.253 174.600 0.445 0.000 1.152 183 S CA -0.582 57.833 58.200 0.359 0.000 0.910 183 S CB 1.201 64.669 63.200 0.446 0.000 1.105 183 S HN 0.573 nan 8.310 nan 0.000 0.465 184 V N 2.070 122.255 119.914 0.452 0.000 2.914 184 V HA 0.662 4.780 4.120 -0.005 0.000 0.314 184 V C -0.260 175.863 176.094 0.047 0.000 1.084 184 V CA -0.617 61.804 62.300 0.202 0.000 0.963 184 V CB 2.653 34.456 31.823 -0.033 0.000 1.025 184 V HN 1.041 nan 8.190 nan 0.000 0.432 185 T N 3.124 117.664 114.554 -0.023 0.000 3.355 185 T HA 0.339 4.686 4.350 -0.005 0.000 0.376 185 T C -0.408 174.244 174.700 -0.080 0.000 1.683 185 T CA -0.063 62.015 62.100 -0.037 0.000 1.269 185 T CB 0.312 69.171 68.868 -0.015 0.000 1.158 185 T HN 0.270 nan 8.240 nan 0.000 0.703 186 V N 6.583 126.429 119.914 -0.113 0.000 2.350 186 V HA 0.345 4.463 4.120 -0.005 0.000 0.276 186 V C -2.012 174.052 176.094 -0.051 0.000 1.028 186 V CA -2.293 59.945 62.300 -0.103 0.000 0.860 186 V CB 1.570 33.295 31.823 -0.162 0.000 0.990 186 V HN 0.506 nan 8.190 nan 0.000 0.453 187 P HA 0.135 nan 4.420 nan 0.000 0.276 187 P C 0.953 178.289 177.300 0.060 0.000 1.243 187 P CA 0.045 63.155 63.100 0.016 0.000 0.768 187 P CB 1.251 32.958 31.700 0.011 0.000 0.856 188 S N 3.786 119.530 115.700 0.074 0.000 2.412 188 S HA -0.378 4.089 4.470 -0.005 0.000 0.311 188 S C 2.005 176.681 174.600 0.127 0.000 1.182 188 S CA 2.659 60.931 58.200 0.119 0.000 1.365 188 S CB -2.490 60.761 63.200 0.085 0.000 1.295 188 S HN 0.699 nan 8.310 nan 0.000 0.463 189 S N 1.566 117.313 115.700 0.078 0.000 2.393 189 S HA -0.310 4.157 4.470 -0.005 0.000 0.235 189 S C 1.942 176.586 174.600 0.072 0.000 1.061 189 S CA 2.260 60.496 58.200 0.060 0.000 1.129 189 S CB -1.933 61.289 63.200 0.037 0.000 1.011 189 S HN 0.741 nan 8.310 nan 0.000 0.436 190 T N -0.688 113.915 114.554 0.081 0.000 2.996 190 T HA -0.070 4.278 4.350 -0.005 0.000 0.271 190 T C -0.166 174.632 174.700 0.163 0.000 1.126 190 T CA 0.862 63.015 62.100 0.088 0.000 1.103 190 T CB -0.447 68.459 68.868 0.064 0.000 0.870 190 T HN 0.598 nan 8.240 nan 0.000 0.528 191 W N 1.084 122.374 121.300 -0.017 0.000 2.739 191 W HA 0.502 5.160 4.660 -0.005 0.000 0.331 191 W C -2.765 173.754 176.519 0.000 0.000 1.049 191 W CA -2.358 54.981 57.345 -0.010 0.000 1.234 191 W CB 1.900 31.355 29.460 -0.009 0.000 1.404 191 W HN -0.104 nan 8.180 nan 0.000 0.477 192 P HA 0.025 nan 4.420 nan 0.000 0.249 192 P C 1.197 178.309 177.300 -0.313 0.000 1.583 192 P CA 0.401 63.037 63.100 -0.774 0.000 0.988 192 P CB 0.331 31.433 31.700 -0.996 0.000 1.530 193 S N -1.678 113.931 115.700 -0.152 0.000 2.407 193 S HA -0.204 4.263 4.470 -0.005 0.000 0.235 193 S C 0.857 175.417 174.600 -0.068 0.000 1.036 193 S CA 1.133 59.284 58.200 -0.082 0.000 1.013 193 S CB -0.599 62.583 63.200 -0.031 0.000 0.820 193 S HN 0.219 nan 8.310 nan 0.000 0.476 194 Q N -0.224 119.542 119.800 -0.056 0.000 2.587 194 Q HA 0.652 4.989 4.340 -0.005 0.000 0.293 194 Q C -1.219 174.762 176.000 -0.032 0.000 1.083 194 Q CA -0.594 55.191 55.803 -0.030 0.000 0.792 194 Q CB 1.944 30.681 28.738 -0.001 0.000 1.484 194 Q HN 0.198 nan 8.270 nan 0.000 0.446 195 T N -0.088 114.469 114.554 0.004 0.000 2.829 195 T HA 0.618 4.965 4.350 -0.005 0.000 0.280 195 T C -0.544 174.217 174.700 0.102 0.000 0.999 195 T CA -0.729 61.402 62.100 0.052 0.000 0.983 195 T CB 1.022 69.912 68.868 0.037 0.000 0.968 195 T HN 0.298 nan 8.240 nan 0.000 0.446 196 V N 2.941 122.970 119.914 0.192 0.000 2.644 196 V HA 0.690 4.807 4.120 -0.005 0.000 0.295 196 V C 0.289 176.490 176.094 0.178 0.000 1.053 196 V CA -0.488 61.849 62.300 0.061 0.000 0.987 196 V CB 1.409 33.196 31.823 -0.060 0.000 1.006 196 V HN 1.071 nan 8.190 nan 0.000 0.472 197 T N 2.285 116.952 114.554 0.188 0.000 3.041 197 T HA 0.412 4.759 4.350 -0.005 0.000 0.321 197 T C -0.442 174.644 174.700 0.643 0.000 1.184 197 T CA -0.530 61.812 62.100 0.403 0.000 1.050 197 T CB 1.273 70.269 68.868 0.212 0.000 1.159 197 T HN 1.062 nan 8.240 nan 0.000 0.469 198 c N 1.376 120.332 118.600 0.593 0.000 2.349 198 c HA 0.986 5.553 4.570 -0.005 0.000 0.361 198 c C 0.316 174.491 174.090 0.142 0.000 1.189 198 c CA -0.972 55.555 56.329 0.330 0.000 2.155 198 c CB 0.509 42.801 42.510 -0.363 0.000 2.336 198 c HN 0.953 nan 8.230 nan 0.000 0.540 199 S N 0.437 116.192 115.700 0.091 0.000 2.672 199 S HA 0.660 5.127 4.470 -0.005 0.000 0.291 199 S C -1.074 173.521 174.600 -0.009 0.000 1.145 199 S CA -0.506 57.720 58.200 0.043 0.000 1.013 199 S CB 0.722 63.960 63.200 0.065 0.000 1.017 199 S HN 1.052 nan 8.310 nan 0.000 0.487 200 V N 1.891 121.778 119.914 -0.044 0.000 2.394 200 V HA 0.864 4.981 4.120 -0.005 0.000 0.282 200 V C 0.308 176.375 176.094 -0.045 0.000 1.031 200 V CA -0.640 61.612 62.300 -0.080 0.000 0.881 200 V CB 0.879 32.621 31.823 -0.134 0.000 0.982 200 V HN 1.190 nan 8.190 nan 0.000 0.451 201 A N 3.221 126.018 122.820 -0.038 0.000 2.363 201 A HA 0.546 4.863 4.320 -0.005 0.000 0.296 201 A C -0.469 177.115 177.584 -0.001 0.000 1.237 201 A CA -0.435 51.595 52.037 -0.011 0.000 0.773 201 A CB 0.375 19.367 19.000 -0.013 0.000 1.153 201 A HN 0.939 nan 8.150 nan 0.000 0.473 202 H N 6.085 125.104 119.070 -0.085 0.000 2.439 202 H HA 0.241 4.795 4.556 -0.005 0.000 0.239 202 H C -1.962 173.350 175.328 -0.027 0.000 1.432 202 H CA -1.737 54.265 56.048 -0.077 0.000 1.373 202 H CB 1.180 30.877 29.762 -0.108 0.000 1.463 202 H HN 0.459 nan 8.280 nan 0.000 0.530 203 P HA -0.132 nan 4.420 nan 0.000 0.223 203 P C 1.271 178.508 177.300 -0.106 0.000 1.144 203 P CA 0.833 63.877 63.100 -0.095 0.000 0.783 203 P CB 0.144 31.789 31.700 -0.092 0.000 0.771 204 A N 0.375 123.052 122.820 -0.239 0.000 2.178 204 A HA -0.075 4.242 4.320 -0.005 0.000 0.218 204 A C 1.919 179.527 177.584 0.040 0.000 1.157 204 A CA 1.800 53.763 52.037 -0.123 0.000 0.689 204 A CB -0.831 18.051 19.000 -0.196 0.000 0.787 204 A HN 0.397 nan 8.150 nan 0.000 0.465 205 S N -2.644 113.116 115.700 0.101 0.000 2.787 205 S HA 0.248 4.715 4.470 -0.005 0.000 0.255 205 S C 0.412 175.060 174.600 0.081 0.000 1.051 205 S CA 0.518 58.796 58.200 0.130 0.000 1.124 205 S CB -0.186 63.141 63.200 0.211 0.000 1.104 205 S HN 0.748 nan 8.310 nan 0.000 0.623 206 S N 1.295 117.025 115.700 0.051 0.000 3.524 206 S HA -0.125 4.342 4.470 -0.005 0.000 0.377 206 S C -0.143 174.483 174.600 0.043 0.000 0.949 206 S CA 0.920 59.140 58.200 0.034 0.000 1.264 206 S CB -2.136 61.079 63.200 0.026 0.000 0.918 206 S HN 0.740 nan 8.310 nan 0.000 0.517 207 T N 1.431 116.019 114.554 0.058 0.000 2.916 207 T HA 0.694 5.041 4.350 -0.005 0.000 0.298 207 T C -0.132 174.593 174.700 0.042 0.000 1.031 207 T CA -0.519 61.610 62.100 0.049 0.000 0.993 207 T CB 2.304 71.208 68.868 0.060 0.000 1.045 207 T HN 0.259 nan 8.240 nan 0.000 0.454 208 T N 1.419 115.988 114.554 0.024 0.000 2.868 208 T HA 0.728 5.076 4.350 -0.005 0.000 0.306 208 T C -1.267 173.437 174.700 0.008 0.000 1.224 208 T CA -0.602 61.507 62.100 0.014 0.000 1.012 208 T CB 1.992 70.869 68.868 0.015 0.000 1.221 208 T HN 0.415 nan 8.240 nan 0.000 0.499 209 V N 1.665 121.578 119.914 -0.001 0.000 2.888 209 V HA 0.510 4.627 4.120 -0.005 0.000 0.309 209 V C -1.640 174.463 176.094 0.014 0.000 1.114 209 V CA -0.940 61.362 62.300 0.003 0.000 0.940 209 V CB 2.422 34.239 31.823 -0.011 0.000 1.021 209 V HN 1.049 nan 8.190 nan 0.000 0.426 210 D N 4.043 124.462 120.400 0.031 0.000 2.375 210 D HA 0.658 5.295 4.640 -0.005 0.000 0.247 210 D C -0.894 175.443 176.300 0.062 0.000 1.061 210 D CA -0.664 53.368 54.000 0.054 0.000 0.834 210 D CB 1.748 42.583 40.800 0.059 0.000 1.247 210 D HN 0.231 nan 8.370 nan 0.000 0.489 211 K N 1.963 122.413 120.400 0.084 0.000 2.601 211 K HA 0.284 4.602 4.320 -0.005 0.000 0.249 211 K C -0.836 175.855 176.600 0.151 0.000 0.966 211 K CA -0.818 55.526 56.287 0.094 0.000 0.827 211 K CB 2.265 34.806 32.500 0.068 0.000 1.178 211 K HN 0.273 nan 8.250 nan 0.000 0.437 212 K N 2.180 122.667 120.400 0.144 0.000 2.202 212 K HA 0.170 4.487 4.320 -0.005 0.000 0.264 212 K C 0.878 177.599 176.600 0.201 0.000 1.010 212 K CA -0.597 55.798 56.287 0.180 0.000 0.940 212 K CB 0.561 33.137 32.500 0.127 0.000 0.983 212 K HN 0.165 nan 8.250 nan 0.000 0.475 213 L N 0.752 122.143 121.223 0.279 0.000 2.140 213 L HA 0.245 4.582 4.340 -0.005 0.000 0.201 213 L C 0.854 177.889 176.870 0.274 0.000 1.191 213 L CA 1.095 56.114 54.840 0.297 0.000 0.825 213 L CB -1.175 41.122 42.059 0.397 0.000 0.970 213 L HN 0.735 nan 8.230 nan 0.000 0.477 214 E N 0.000 120.433 120.200 0.388 0.000 2.725 214 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 214 E CA 0.000 56.544 56.400 0.241 0.000 0.976 214 E CB 0.000 29.929 29.700 0.381 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440